بر اساس عنوان

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Theoretical Recombination Processes Incorporating Interference Effects
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Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
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Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
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Theoretical reflections on the connection between environmental assessment methods and conflict
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Theoretical reflective performance of a sandwiched two-layer grating polarizer
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Theoretical regime equations for mobile gravel-bed rivers with stable banks
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Theoretical relation between halo current-plasma energy displacement/deformation in EAST
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Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
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Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
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Theoretical relations of boundary displacement derivatives and tractions at singular boundary point for 2D isotropic elastic problems
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Theoretical relationship between stomatal resistance and surface temperatures in sparse vegetation
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Theoretical relationship between vibration transmissibility and driving-point response functions of the human body
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Theoretical relationships between rainfall intensity and kinetic energy variants associated with stormwater particle washoff
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Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture
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Theoretical research and practice on coal mine methane extraction and ground development design
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Theoretical research of a silica gel–water adsorption chiller in a micro combined cooling, heating and power (CCHP) system
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Theoretical research of carbon dioxide power cycle application in automobile industry to reduce vehicle’s fuel consumption
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Theoretical research of critical heat flux in subcooled impingement boiling on the stagnation zone
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Theoretical research on high sensitivity gas sensor due to slow light in slotted photonic crystal waveguide
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Theoretical research on naturally curved and twisted beams under complicated loads
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Theoretical research on two-phase flow instability in parallel channels Original Research Article
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Theoretical research on working fluid selection for a high-temperature regenerative transcritical dual-loop engine organic Rankine cycle
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Theoretical response of a simply supported beam with a strain rate dependant modulus to a moving load
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Theoretical results for chemotactic response and drift of E. coli in a weak attractant gradient
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Theoretical results of the dust acoustic waves in a magnetized dusty plasma with different dust particles
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Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes
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Theoretical Results on Sparse Representations of Multiple-Measurement Vectors
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Theoretical results on the double positron decay of 106Cd
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Theoretical Results on the Effects of Nonregular Spatial Patterns of Plants on Yield per Area
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Theoretical results on the global GMRES method for solving generalized Sylvester matrix‎ ‎equations
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Theoretical review of B-physics
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Theoretical review of B-physics
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Theoretical review of B-physics
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Theoretical review of diffractive phenomena Original Research Article
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Theoretical risk assessment of magnesium alloys as degradable biomedical implants
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Theoretical screening of zeolites for membrane separation of propylene/propane mixtures
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Theoretical search for half-metallic material: Y MnS3
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Theoretical search for molecular aggregates with strong non-linear optical activity
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Theoretical seismic models of Mars: the importance of the iron content of the mantle
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THEORETICAL SEMI-EMPIRICAL AM1 STUDIES OF SCHIFF BASESY (psi)
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Theoretical Semi-Empirical Calculation of Molecular Structure of Schiff Base Complexes Zn (II).
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Theoretical settings of photovoltaic-hydro energy system for sustainable energy production
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Theoretical Shear Strength of Concrete Columns Due to Transverse Steel
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Theoretical short-circuit current density for different geometries and organizations of silicon nanowires in solar cells
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Theoretical Shortcomings of Institutional Review Boards and Possible Solutions
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Theoretical simulation and experimental verification of C/SiC joints with pins or bolts
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Theoretical simulation for identical bands
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Theoretical simulation of butane isomers adsorption on a Pt(1 0 0) surface
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Theoretical simulation of electron density and temperature distribution at Indian equatorial and low latitude ionosphere Original Research Article
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Theoretical simulation of explosive boiling
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Theoretical simulation of geometrical imperfections influence on drilling operations at drivage of curvilinear bore-holes
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Theoretical simulation of noncontact AFM images of Si 111/ 63=63-Ag surface based on Fourier expansion method
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Theoretical simulation of O+ and H+ concentrations obtained by the indian SROSS C2 satellite in the topside F-region and comparison with the IRI Original Research Article
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Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region
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Theoretical Simulation of Temperature Induced Increase of Quantum Yield of Minimum Chlorophyll Fluorescence ΦF(0)
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Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin Original Research Article
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Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
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Theoretical simulation of the ROA spectra of neutral cysteine and serine
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Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials
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Theoretical simulation of vacuum cooling of spherical foods
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Theoretical simulations of optical confinement in dye-sensitized nanocrystalline solar cells
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THEORETICAL SOLUTION AND FINITE ELEMENT SOLUTION FOR AN ORTHOTROPIC THICK CYLINDRICAL SHELL UNDER IMPACT LOAD
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Theoretical solution for light transmission of a bended hollow light guide
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Theoretical solution for the cool-down or warm-up process of a pipeline or a packed bed Original Research Article
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Theoretical Solutions for Finite-Span Wings of Arbitrary Shapes Using Velocity Singularities
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Theoretical solutions for internal bone remodeling of diaphyseal shafts using adaptive elasticity theory
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Theoretical Solutions for Unsteady Flows Past Oscillating Flexible Airfoils Using Velocity Singularities
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Theoretical spectra of PAHs in modeling astrophysical IR features Original Research Article
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Theoretical spectra of space-vector-modulated waveforms
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Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions
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Theoretical spectroscopic data of the HO2+ ion Original Research Article
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Theoretical Spectroscopic Study for Some Diatomic Molecules
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Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities
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Theoretical stability assessment of uranyl phosphates and apatites: Selection of amendments for in situ remediation of uranium
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Theoretical state-of-the art in adsorbate motions and reactions induced by inelastic tunneling current with STM
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Theoretical statistical solution and numerical simulation of heterogeneous brittle materials
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Theoretical stellar ΔY/ΔO in the early Universe
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Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces
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Theoretical STM images of Cu atoms on a Si(1 1 1) surface
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Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
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Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
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Theoretical storage capacity for solar air pretreatment liquid collector/regenerator
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Theoretical strategy considerations for beach management
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Theoretical strength and structural response of Cu crystal
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Theoretical stress analysis of intersecting cylindrical shells subjected to external loads transmitted through branch pipes
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Theoretical stress concentration factors for short flat bars with opposite U-shaped notches subjected to in-plane bending
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Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE
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Theoretical structural and experimental vibrational study of niobyl nitrate
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Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
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Theoretical structural and vibrational properties of the artificial sweetener sucralose
91
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
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Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal
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Theoretical structure-activity studies of adenosine A1 ligands: requirements for receptor affinity Original Research Article
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Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds
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Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers Original Research Article
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Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II
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Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
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Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN
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Theoretical Studies for Trimethyl Phosphate Complexes with HNO3 and Water as a CO2-Soluble Extractant
100
Theoretical studies of , and clusters
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Theoretical studies of [Si4NO]− clusters with ab initio MO and DFT methods
102
Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule
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Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory
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Theoretical studies of 1:1 charge-transfer complexes between nitrogen-containing heterocycles and I2 molecules, and implications on the performance of dye-sensitized solar cell
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Theoretical studies of 2-[(E)-(3-phenylmethoxyphenyl) methylideneamino]guanidine as promising drugs against SARS-coronavirus spike glycoproteins by molecular docking combined with molecular dynamics simulation and MM/GBSA calculation
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Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine
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Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
108
Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle
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Theoretical studies of absorption spectra of SO2 isotopomers
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Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
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Theoretical studies of argon adsorption in MCM-41 mesoporous systems
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Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface
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THEORETICAL STUDIES OF ATOMIC-SCALE PROCESSES RELEVANT TO CRYSTAL GROWTH
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Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
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Theoretical studies of azapentalenes. Part 5: Bimanes
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Theoretical studies of binding of mannose-binding protein to monosaccharides
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Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters
118
Theoretical studies of boron(III) complexes for the new blue luminescent material
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Theoretical studies of cation adsorption on hydroxylated α-A12O3 (corundum): electronic structure calculations
120
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
121
THEORETICAL STUDIES OF CHEMICAL DYNAMICS: Overview of Some Fundamental Mechanisms
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Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes
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Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
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Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
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Theoretical studies of conjugate and substituent effects on the intramolecular proton transfer: an HF/CIS study
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Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia and water
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Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives
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Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
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THEORETICAL STUDIES OF DIFFERENT TAUTOMERS OF ANTI CANCER DRUG: DICHLOROACETATE
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Theoretical studies of dissociation pathways on the ground state potential energy surface for HXGeO (X=H, F, Cl, and Br) Original Research Article
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Theoretical studies of dynamics for the reactions H + HBr (v = 0,1; j = 0) and D + DBr (v = 0,1; j = 0)
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Theoretical studies of elastic properties of orthorhombic LiBH4
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Theoretical studies of electronic absorption and emission spectra of Pt(saloph)
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Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 × 1) surface
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Theoretical studies of electronic structure and hole drift mobility of host hole transporting material 4,4′-N,N′-dicarbazol-biphenyl
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Theoretical studies of electron-vibrational 4fN–4fN−15d spectra in LiYF4:RE3+ crystals
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Theoretical studies of EPR spectra and defect structure for three Er3+ centers in thorium dioxide
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Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?
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Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
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Theoretical studies of implanted muons in organic magnets
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Theoretical studies of implanted muons in organic magnets
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Theoretical Studies of Inorganic Compounds, IX The Lewis Basicity of Diaminocarbene - A Theoretical Study of Donor-Acceptor Complexes of C(NH2)2, NH3 and CO with the Lewis Acids EF3, ECl3 (E = B, Al, Ga, In), TiF4 and TiCl4
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Theoretical Studies of Interaction Melphalan Anticancer Drug with Functionalized Carbon Nanotube: Thermodynamics Studies
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Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH
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Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites
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Theoretical studies of ionic conductivity of crosslinked chitosan membranes
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Theoretical studies of iridium-mediated tautomerization of substituted pyridines
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Theoretical studies of large amplitude alternating current voltammetry for a reversible surface-confined electron transfer process coupled to a pseudo first-order electrocatalytic process
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Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3
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Theoretical studies of macroscopic erosion mechanisms of melt layers developed on plasma facing components
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Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
152
Theoretical studies of magnetization by ab initio path integral method
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Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
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Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
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Theoretical studies of molecular structure of natural products: Acromelic acid A and B
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Theoretical studies of Na(H2O)19–21+ and K(H2O)19–21+ clusters: explaining the absence of magic peak for Na(H2O)20+
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Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
158
Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters
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Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands
160
Theoretical studies of Nile Red by ab initio and semiempirical methods
161
Theoretical studies of nonradiative 4f–4f multiphonon transitions in dielectric crystals containing rare earth ions
162
Theoretical studies of one- and two-photon absorption properties for three molecules with different centers (B and N) and peripheral substituted groups [N(CH3)2 and CN]
163
Theoretical studies of organometallic conjugated systems: Prussian blue analogs
164
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
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Theoretical studies of positron annihilation in YN and ScN
166
Theoretical studies of processes involving implanted muons
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Theoretical studies of protonated and non-protonated Schiff bases of retinal: ground state structures and energies of the all-trans, 13-cis, 11-cis, 9-cis, 6,7-cis, and 6-s-cis isomers
168
Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes
169
Theoretical studies of ruthenium hydride-catalyzed addition reactions of benzaldehydes to isoprenes leading to β,γ-unsaturated ketones: The role of the ligands hydride, carbonyl, chloride, and triphenylphosphine of the catalyst
170
Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane
171
Theoretical studies of self-organized criticality
172
Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation Original Research Article
173
Theoretical studies of silicon carbide surfaces
174
Theoretical studies of Sm/Si(1 1 1)–n × 1 (n = 5, 7) and Sm/Si(1 1 1)–(8 × 2) structures
175
Theoretical studies of solid–solid interfaces
176
Theoretical studies of spectra properties of cyclometalated platinumII complexes with 8-hydroxyquinolines and quinolino-8-thiol ligand
177
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives
178
Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu2 + centers in ARbB4O7 (A = Li, Na, K) glasses
179
Theoretical studies of spin-polarized DLEED rotation curves: disordered CO overlayer on Pt(111)
180
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
181
Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters
182
Theoretical studies of substoichiometric CuI
183
Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters
184
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
185
Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation
186
Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide) Original Research Article
187
Theoretical studies of the decomposition of Zn[(iPr)2PSSe]2 single-source precursor in the gas phase for the chemical vapor deposition of binary and ternary zinc chalcogenides
188
Theoretical studies of the decyclization /cyclization of the C6H5 radical
189
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
190
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
191
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
192
Theoretical studies of the electronic properties of poly(azovinylene)
193
Theoretical studies of the electronic spectrum of SiC+
194
Theoretical studies of the electronic spectrum of SnSe
195
Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1
196
Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene
197
Theoretical studies of the formation of quaternary ammonium mesylates
198
Theoretical studies of the formation of quaternary pyridinium mesylates
199
Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method
200
Theoretical studies of the infrared and Raman spectra of cubane
201
Theoretical studies of the interaction of butadiene with Rh and Rh2
202
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations
203
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
204
Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube
205
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M=Al, Ga) systems
206
Theoretical studies of the optical and EPR spectra for V3+ in Y2O3 crystal
207
Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2
208
Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X = Me, H, Cl)
209
Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase
210
Theoretical studies of the reaction of hydroperoxy radicals (HO2) with ethyl peroxy (CH3CH2O2), acetyl peroxy (CH3C(O)O2), and acetonyl peroxy (CH3C(O)CH2O2) radicals
211
Theoretical studies of the reduction of ethylene carbonate
212
Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes
213
Theoretical studies of the ring opening metathesis reaction of 3,3-dimethyl cyclopropene with molybdenum catalyst
214
Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
215
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
216
Theoretical studies of the spectra and two-photon absorption cross sections for porphyrin and carbaporphyrins
217
Theoretical studies of the spectroscopic properties of (L)Pt [(1,2-η2)-Ph–(Ctriple bond; length of mdashC)n–Ph] (L = dppp or (PPh3)2, n = 1 or 2)
218
Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
219
Theoretical studies of the structure and function of MAO (methylaluminoxane)
220
Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)
221
Theoretical studies of the structure of C2H2 adsorbed on Si(0 0 1)
222
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
223
Theoretical studies of the three-body recombination of the muonic helium ion (Heμ−)+ in gaseous helium
224
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
225
Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
226
Theoretical studies of ZEKE spectroscopy and dynamics of high Rydberg states
227
Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment
228
Theoretical studies on aminoborane oligomers
229
Theoretical studies on an unusual [Ag]+⋯[Au]−⋯[Au]−⋯[Ag]+ metallophilic pattern: Dispersive forces vs. classical coulomb forces
230
Theoretical studies on anisotropic electrical conductivity of trans-polyacetylene doped with n-type dopants
231
Theoretical studies on anisotropy of the first hyperpolarizabilities in one- and two-dimensional charge transfer molecules: Role of frequency dispersion
232
Theoretical studies on anomalous phases in model plane systems of libeh3
233
Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex
234
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes
235
Theoretical studies on band structure and optical properties of 3C–SiC by FPLAPW
236
Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation
237
Theoretical studies on carbon tubules
238
Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives
239
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
240
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
241
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
242
Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
243
Theoretical studies on di- and tetra-nuclear Ni pivalate complexes
244
Theoretical studies on DNA-binding, DNA-photocleavage and spectral properties of Co(III) complexes [Co(phen)2(L)]3+ (L = pip, hpip, hnaip)
245
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
246
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
247
Theoretical studies on electron delocalisation in selenourea
248
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
249
Theoretical studies on electronic states of Rh-C60
250
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
251
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
252
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
253
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
254
Theoretical studies on ground and excited states of the BrO4 radical
255
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
256
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
257
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
258
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
259
Theoretical studies on hyperpolarizabilities of nitroxide species. I
260
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
261
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
262
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
263
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms and fate of alkoxy radical at 298 K
264
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
265
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
266
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
267
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
268
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
269
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
270
Theoretical studies on microbuckling mode of elastic memory composites
271
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
272
Theoretical studies on multifunctional catalysts with integrated adsorption sites
273
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
274
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
275
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
276
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
277
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
278
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
279
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
280
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
281
Theoretical studies on photolysis and pyrolysis of isocyanic acid
282
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
283
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
284
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
285
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
286
Theoretical studies on pyrolysis mechanism of xylopyranose
287
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
288
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
289
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
290
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
291
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
292
Theoretical studies on size-dependent properties of GanAsn clusters
293
Theoretical studies on S–N interactions in sulfonamides
294
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
295
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
296
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
297
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
298
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
299
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
300
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
301
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
302
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
303
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
304
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
305
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
306
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
307
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
308
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
309
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
310
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
311
Theoretical studies on the chloride ALE process
312
Theoretical studies on the cluster structure in the supercritical area
313
Theoretical studies on the conformations of selenamides
314
Theoretical studies on the defect structure for Mn2+ in KTaO3
315
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
316
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
317
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
318
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
319
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
320
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
321
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
322
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
323
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
324
Theoretical studies on the electronic states of BrOOCl
325
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
326
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
327
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
328
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
329
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
330
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
331
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
332
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
333
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
334
Theoretical studies on the H2O··CIF complex
335
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
336
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
337
Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]− (X = F−, Cl−, Br−) or [M@C60] (M = Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
338
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
339
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
340
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
341
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
342
Theoretical studies on the kinetics of ring opening of 1-bicyclo[2.1.0]-pentanylmethyl, 1-bicyclo[3.1.0]-hexanylmethyl, and 1-bicyclo[4.1.0]-heptanylmethyl radicals
343
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
344
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
345
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
346
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
347
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
348
Theoretical studies on the nature of bonding in σ-hole complexes
349
Theoretical studies on the nature of uranyl–silicate, uranyl–phosphate and uranyl–arsenate interactions in the model H2UO2SiO4 · 3H2O, HUO2PO4 · 3H2O, and HUO2AsO4 · 3H2O molecules
350
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
351
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
352
Theoretical studies on the O(3P) + H2 → OH + H reaction
353
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
354
Theoretical studies on the optical absorption in MEH-DSB oligomer
355
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
356
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
357
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
358
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
359
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
360
Theoretical studies on the protonation behavior of tropone and its metal complexes
361
Theoretical studies on the pyrolysis of thiocarbonates
362
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
363
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
364
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
365
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
366
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
367
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
368
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
369
Theoretical studies on the reactions of thymine with six methylating agents
370
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
371
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
372
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
373
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
374
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
375
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
376
Theoretical studies on the S–N interactions in sulfoximine
377
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
378
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
379
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
380
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
381
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
382
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
383
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
384
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
385
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
386
Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method
387
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
388
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
389
Theoretical studies on the structures and isomerization of C3N+
390
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
391
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
392
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
393
Theoretical Studies on Thiamin-Substrate Adducts
394
Theoretical studies on titanium pentafulvene complexes
395
Theoretical studies on transient pool boiling based on microlayer model
396
Theoretical studies on tunneling ionizations of ethylene and benzene in high-power lasers
397
Theoretical studies on two-photon absorption properties of newly synthesized triaryl boron-based A-π-A and triaryl nitrogen-based D-π-D quadrupolar compounds
398
Theoretical study and design of a low-grade heat-driven pilot ejector refrigeration machine operating with butane and isobutane and intended for cooling of gas transported in a gas-main pipeline
399
Theoretical Study and Implementation of a Fast Transient Response Hybrid Power Supply
400
Theoretical study and performance evaluation of hydrogen production by 200 W solid oxide electrolyzer stack
401
Theoretical study and practical application of the capillary film solar distiller
402
Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
403
Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins
404
Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide
405
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures
406
Theoretical study for absorption spectra of oxyluciferin in aqueous solutions
407
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
408
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
409
Theoretical study for high-energy-density compounds from cyclophosphazene III. A quantum chemistry study: High nitrogen-contented energetic compound of 1,1,3,3,5,5,7,7-octaazido-cyclo-tetraphosphazene: N4P4(N3)8
410
Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
411
Theoretical study for photoinduced phase transition in superstructures
412
Theoretical study for regulatory property of scaffold protein on MAPK cascade: A qualitative modeling Original Research Article
413
THEORETICAL STUDY FOR THE ADSORPTION OF LINEAR PROPADECYL BENZENE SULFONATE (LAS) ON BENTONITE WHICH MODIFIED BY THREE SURFACE ACTIVE MATERIALS
414
Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics Original Research Article
415
Theoretical study in donor–acceptor carbon nanohorn-based hybrids
416
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
417
Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties
418
Theoretical study of (FH2X)n·Y (X = P and As, n = 1–4, Y = F−, Cl−, Br−, I−, NO3− and SO42−): The possibility of anion recognition based on pnicogen bonding
419
Theoretical study of (XYO· · ·H· · ·OXY)þ (X, Y ¼ H, F, Cl) systems. From the asymmetrical to the symmetrical (O· · ·H· · ·O)þ hydrogen bonds
420
Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
421
Theoretical study of [n]ivyanes, n = 2–8
422
Theoretical study of [XN6]2− (X = O, S, Se, Te) systems
423
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
424
Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with NanoCuSO4
425
Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
426
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
427
Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
428
Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
429
Theoretical study of a Bénard–Marangoni problem
430
Theoretical study of a diluted Ising ferromagnet
431
Theoretical study of a finite difference scheme applied to steady-state Navier-Stokes-like equations Original Research Article
432
Theoretical study of a GaN-AlGaN high electron mobility transistor including a nonlinear polarization model
433
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70
434
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
435
Theoretical study of a new thermodynamic power cycle for thermal water pumping application and its prospects when coupled to a solar pond
436
Theoretical study of a non-adiabatic dissociative electron transfer reaction
437
Theoretical study of a novel refrigeration compressor – Part I: Design of the revolving vane (RV) compressor and its frictional losses
438
Theoretical study of a novel refrigeration compressor – Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor
439
Theoretical study of a novel refrigeration compressor- Part III: Leakage loss of the revolving vane (RV) compressor and a comparison with that of the rolling piston type
440
Theoretical study of a novel solar trigeneration system based on metal hydrides
441
Theoretical study of absorption and emission spectra of the monomer of PFBT
442
Theoretical study of acetylene adsorption on armchair nanotubes
443
Theoretical study of activation CC double bond of C2H4 by in gas phase
444
Theoretical study of activation CO bond of CH3OCH3 by Ti+ in the gas phase
445
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
446
Theoretical study of addition reactions of carbene, silylene, and germylene to carbon nanotubes
447
Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface
448
Theoretical Study of Adsorption of Alprazolam on Functionalized Fullerene as a Nano Drug Carrier
449
Theoretical study of adsorption of C1–C3 alkoxides on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes Original Research Article
450
Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)
451
Theoretical study of adsorption of SO2 on Ni(1 1 1) and Cu(1 1 1) surfaces
452
Theoretical study of adsorption of tabun on calcium oxide clusters
453
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
454
Theoretical study of adsorptive parametric pumping and temperature swing chromatography with flow reversal
455
Theoretical study of AlC3: linear or cyclic ground state?
456
Theoretical study of all-optical RZ to NRZ format conversion based on cascaded nanoporous silicon waveguides
457
Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
458
Theoretical study of amino acid precursor formation in the interstellar medium. 1. Reaction of methylenimine with hydrogen cyanide Original Research Article
459
Theoretical study of amino acid precursor formation in the interstellar medium. 2. Reaction of methylenimine with CN radical Original Research Article
460
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of ammonia and water fragments
461
Theoretical study of an amorphous chalcogenide surface
462
Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives
463
Theoretical study of anthracycline antibiotic analogues—III. Conformational analysis on different 2,6-dideoxy-2-halo-α-l-hexopyranoses by molecular mechanics and semiempirical methods Original Research Article
464
Theoretical study of anticancer drug cis-dichloro(pyridin-2-ylcarboxaldimine)-palladium(II) compounds containing bulky fluorinated aryl groups binding to purine bases: The activity of three isomers
465
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
466
Theoretical study of application of multiple scattering of light to a dye-sensitized nanocrystalline photoelectrichemical cell
467
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3·nH2O (n=1–3)
468
Theoretical study of Ar–MCO (M = Pd, Pt)
469
Theoretical study of aromaticity in inorganic tetramer clusters
470
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
471
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
472
Theoretical study of bending and symmetric stretching vibrational levels of the lowest five quintet and two triplet states of FeH2
473
Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial
474
Theoretical study of beryllium structures analogous to crown ethers
475
Theoretical Study of Bonds length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs
476
Theoretical study of borazine and its derivatives
477
Theoretical study of breaking and slipping processes for HMX/graphite interface
478
Theoretical study of C1Π–X1Σ+ transition of InCl
479
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
480
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+
481
Theoretical study of carotene as a molecular wire
482
Theoretical study of cation–π interactions of the metal complex cation, [Co(NH3)6]3+, with ethylene and acetylene Original Research Article
483
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
484
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
485
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
486
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
487
Theoretical study of charge transportation in dye-sensitized nanocrystalline TiO2 electrodes
488
Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states
489
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
490
Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?
491
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
492
Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect
493
Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide
494
Theoretical study of cisplatin adsorption on silica
495
Theoretical study of classical acetylcholinesterase inhibitors
496
Theoretical study of ClH2− electron detachment spectroscopy revisited
497
Theoretical study of CO adsorption and oxidation on Au3–5 clusters supported on silico-aluminophospates
498
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
499
Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
500
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
501
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
502
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n = 1–9)
503
Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni3Al(1 1 1) surfaces
504
Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts
505
Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
506
Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
507
THEORETICAL STUDY OF CONCERTED DIELS-ALDER REACTIONS BETWEEN DIMETHYL 1,2,4,5-TETRAZINE-3,6-DICARBOXYLATE AND DIENOPHILES
508
Theoretical study of conductance in stretched monatomic nanowires
509
Theoretical study of conformation and dynamic behaviour of [3.3]orthocyclophane and heterocyclic analogues
510
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
511
Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system
512
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
513
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
514
Theoretical study of conjugate heat transfer effects on temperature profiles in parallel flow with embedded heat sources
515
Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal
516
Theoretical Study of Convective Heat Transfer in Ternary ‎Nanofluid Flowing past a Stretching Sheet
517
Theoretical study of convergent ultrasound hyperthermia for treating bone tumors
518
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
519
Theoretical study of Cs adsorption on GaN(0 0 0 1) surface
520
Theoretical study of CuxAg1−xI alloys Original Research Article
521
Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions
522
Theoretical study of cyclic radicals NOx (x = 2–6) Original Research Article
523
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
524
Theoretical study of cytosine–Mg complex
525
Theoretical study of dangling-bond wires on the H-terminated Si surface
526
Theoretical study of decomposition pathways for HArF and HKrF
527
Theoretical study of defect structures in pure and titanium-doped alumina
528
Theoretical study of defects of BN nanotubes: A molecular-mechanics study
529
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
530
Theoretical study of DI diesel engine performance and pollutant emissions using comparable air-side and fuel-side oxygen addition
531
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
532
Theoretical study of dielectrically coated metallic nanowires
533
Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and Aromaticity
534
Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds
535
Theoretical study of diffusional release of a dispersed solute from a hollow cylindrical polymeric matrix
536
Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
537
Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states
538
Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
539
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
540
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
541
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
542
Theoretical study of dynamic triplet–triplet annihilation in sexithiophene crystal
543
Theoretical study of dynamics of arterial wall remodeling in response to changes in blood pressure
544
Theoretical Study of effect ligands on Molecular Orbital Properties of Cu complexes of industrial dyes formazan
545
Theoretical study of effect of working fluid on the performance of 77–100 K adsorption cryocooler
546
Theoretical Study of Effective Parameters in the Friction Reduction by Ultrasonic Vibrations in Solid Surfaces
547
Theoretical study of elastic and thermodynamic properties of η-Ta2N3
548
Theoretical study of electric conductance of atomic contact with the Friedel sum rule
549
Theoretical study of electric conductance through nanostructures in terms of the phase-shift
550
Theoretical study of electric current in DNA base molecules trapped between nanogap electrodes
551
Theoretical study of electron mobility for silicon–carbon alloys
552
Theoretical study of electron transfer reactions in molecular clusters
553
Theoretical study of electronic and mechanical properties of GeC nanowires
554
Theoretical study of electronic density of states for carbon nanotubules
555
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
556
Theoretical Study of Electronic properties for Semiconductor/Dye Sensitized Solar Cell System
557
Theoretical Study of Electronic Properties of the Semi-Conductors AlN and GaN With the Empirical Pseudopotential Method EPM
558
Theoretical study of electronic states and visible photoluminescence from silicon nanostructures
559
Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes
560
Theoretical study of electronic structures and magnetic properties in iron clusters (n ⩽ 8)
561
Theoretical study of electronic structures and optoelectronic properties of blue emitting heteroleptic Iridium(III) complexes containing 1,1-dithiolates
562
Theoretical study of electronic structures and opto-electronic properties of iridium(III) complexes containing benzoxazole derivatives and different ancillary β-diketonate ligands
563
Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds
564
Theoretical study of EPR spectra and local structure for (NiO6)10− cluster in LiNbO3:Ni2+ and Al2O3:Ni2+ systems Original Research Article
565
Theoretical study of evaporation heat transfer in horizontal microfin tubes: stratified flow model
566
Theoretical study of exchange coupling constants in an Fe19 complex Original Research Article
567
Theoretical study of F−–(H2)n and Cl−–(H2)n (n = 1–8) anion complexes
568
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
569
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
570
Theoretical study of field emission currents from W(001) surface
571
Theoretical Study of First Singlet Excited State of ParaSubstituted Platinabenzene Complexes
572
Theoretical study of flashing and water hammer in a supercritical water cycle during pressure drop Original Research Article
573
Theoretical study of flow ripple for an aviation axial-piston pump with damping holes in the valve plate
574
Theoretical study of fluorescence of self-assembling helical supramolecular aggregates
575
Theoretical study of fluorescence resonant energy transfer dynamics in individual semiconductor nanocrystal–DNA–dye conjugates
576
Theoretical study of formation of pores in elastic solids: particulate composites, rubber toughened polymers, crazin
577
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
578
Theoretical study of F-type color center in rutile TiO2
579
Theoretical study of functionalized single-walled carbon nanotube (5, 5) with Mitoxantrone drug
580
Theoretical study of GaInNAs-GaAs-based semiconductor optical amplifiers
581
Theoretical study of gas-phase acidity, pKa, lipophilicity, and solubility of some biologically active sulfonamides Original Research Article
582
Theoretical study of Ge5H5+ isomers
583
Theoretical study of geometric and electronic structures, and anion PES of the (n = 5–11; m = 1–3) clusters
584
Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs
585
Theoretical study of geometrical effect on the deoxygenation of epoxide by singlet carbenes
586
Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters
587
Theoretical Study of Global Solar Radiation on Horizontal Area for Determination of Direct and Diffuse Solar Radiation
588
Theoretical study of ground state and high-pressure phase of platinum carbide Original Research Article
589
Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon
590
Theoretical study of H2 dissociation on a ZrO2 cluster
591
Theoretical study of H2 permeation through supported Pd-based membranes Original Research Article
592
Theoretical study of H2O dissociation and CO oxidation on Pt2Mo(111)
593
Theoretical study of helium insertion and diffusion in 3C-SiC
594
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
595
Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters
596
Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?
597
Theoretical study of hydrogen adsorption on Co clusters
598
Theoretical study of hydrogen adsorption on graphitic materials
599
Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters
600
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster
601
Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface
602
Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids
603
Theoretical study of hydrogen bonded complexes of dimethyl disulfide or dimethyl peroxide with nitric acid
604
Theoretical study of hydrogen dissociation on dialuminum oxide clusters and aluminum–silicon–oxygen clusters, as models of extraframework aluminum species and zeolite lattice Original Research Article
605
Theoretical study of hydrogen flow in porous medium of local Sweileh Sand
606
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
607
Theoretical study of hydrogenated 3C–SiC(0 0 1)-(2 × 1) surface
608
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces
609
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
610
Theoretical Study of Hydrolysis Mechanism of Khellin
611
Theoretical study of hydrolysis reactions of tetravalent thorium ion
612
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
613
Theoretical study of hypericin
614
Theoretical study of hyperpolarizabilities of aminobenzodifuranone
615
Theoretical study of III–V yttrium compounds
616
Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography
617
Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion–guanine tetrad
618
Theoretical Study of Indirect Heating Temperature Swing Adsorption ‎in an Adsorbent Coated Finned Tube Heat Exchanger
619
Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
620
Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs
621
THEORETICAL STUDY OF INTEGRATED CROWN ETHERS an‎d THEIR COMPLEXES WITH SOME TRANSITION an‎d LANTHANIDE IONS
622
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface
623
Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
624
Theoretical study of interaction of amide molecules with kaolinite
625
Theoretical study of interaction of formamide with kaolinite
626
Theoretical study of interactions among surface defects by He scattering technique: the reason for the failure of the cross section geometric overlap hypothesis Original Research Article
627
Theoretical study of interactions between the Si(1 1 1) surface and metal atoms
628
Theoretical Study of Intermediates in the Urate Oxidase Reaction
629
Theoretical study of intermolecular interactions in nanoporous networks on boron doped silicon surface
630
Theoretical study of intermolecular magnetic interaction of chromium(V)–nitrido complex self-assembly with tetradentate Schiff base ligand
631
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
632
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group
633
Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Original Research Article
634
Theoretical study of intracellular stress fiber orientation under cyclic deformation
635
Theoretical study of intramolecular charge transfer in π-conjugated oligomers
636
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
637
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
638
Theoretical study of isomeric branching in the isoprene–OH reaction: implications to final product yields in isoprene oxidation
639
Theoretical study of isomeric structures and low-lying electronic states of the vinyl radical C2H3 Original Research Article
640
Theoretical study of lattice stability and selective doping effects of V4+ and Tb4+ in the ZrGeO4 lattice
641
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
642
Theoretical study of local crystal structure in KZnF3:Fe3+ system Original Research Article
643
Theoretical study of local lattice structure of Fe3+–V cd and Fe3+–Li+ systems in RbCdF3 and CsCdF3 crystals
644
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
645
Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series Original Research Article
646
Theoretical study of lower electronic excitation spectra of [(Re6S8)Cl6]3−
647
Theoretical study of low-index surfaces of trigonal B2O3
648
Theoretical study of low-lying electronic states of BP molecule
649
Theoretical study of low-lying electronic states of CuO and CuO−
650
Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential
651
Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I)
652
Theoretical Study of M2X4 (M=C, X=H, F and Cl) Structures by using HOMO, LUMO, NBO and NMR analysis
653
Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds
654
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
655
Theoretical study of magnetic properties and hyperfine interactions in σ-FeV alloys
656
Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center
657
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
658
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
659
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
660
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
661
Theoretical study of mechanisms responsible for emission of highly excited metal atoms
662
Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
663
Theoretical study of mesoscopic stochastic mechanism and effects of finite size on cell cycle of fission yeast
664
Theoretical study of metal–insulator transition in rhombohedral vanadium sesquioxide Original Research Article
665
Theoretical study of methane adsorption on perfect and defective Ni(1 1 1) surfaces
666
Theoretical study of methane reforming on molybdenum carbide Original Research Article
667
Theoretical study of micro- and macroscopic processes developing in solid fuels during combustion
668
Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)
669
THEORETICAL STUDY OF MICROWAVE TRANSISTOR AMPLIFIER DESIGN IN THE CONJUGATELY CHARACTERISTIC-IMPEDANCE TRANSMISSION LINE (CCITL) SYSTEM USING A BILINEAR TRANSFORMATION APPROACH
670
Theoretical study of misfit dislocation in interface dynamics
671
Theoretical Study of Mixed MLaX4 (M = Na, K, Cs; X = F, Cl, Br, I) Rare Earth/Alkali Metal Halide Complexes
672
Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions
673
Theoretical study of molecular dynamics in model base pairs
674
Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr
675
Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
676
Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
677
Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
678
Theoretical study of moving force identification on continuous bridges
679
Theoretical study of multicomponent continuous countercurrent chromatography based on connected 4-zone units
680
Theoretical study of multicomponent soil vapor extraction: propagation of evaporation–condensation fronts
681
Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method Original Research Article
682
Theoretical study of multi-stage flash distillation using solar energy
683
Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters
684
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
685
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
686
Theoretical study of nanotube growth in terms of frontier density distribution
687
Theoretical study of negative thermal expansion mechanism of ZnF2
688
Theoretical study of neutrino scattering off the stable even Mo isotopes at low and intermediate energies
689
Theoretical Study of New Derivative of Cefotaxime-Amic Acid as a Corrosion Inhibitor
690
Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)
691
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface Review Article
692
Theoretical study of NMR relaxation due to rattling phonons Original Research Article
693
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
694
Theoretical Study of NO2 Adsorption on a Transition-Metal Zeolite Model
695
Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2
696
Theoretical study of nonlinear magnetoelectric response in laminated magnetoelectric composites
697
Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
698
Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10)
699
Theoretical study of OH addition reaction to toluene
700
Theoretical study of OH addition to α-pinene and β-pinene
701
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
702
Theoretical study of optical absorption in cadmium sulphoselenide doped silicate glass
703
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
704
Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations
705
Theoretical Study of Optical Field Distribution of TeO2 Modulator Diffraction
706
Theoretical study of optoelectronic properties of GaAs1−xBix alloys using valence band anticrossing model
707
Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors
708
Theoretical study of oscillatory phenomena in a horizontal closed-loop pulsating heat pipe with asymmetrical arrayed minichannel
709
Theoretical study of oxidation–reduction reaction of Fe2O3 supported on MgO during chemical looping combustion
710
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
711
Theoretical study of oxygen adsorption on boron-doped graphite
712
Theoretical study of PbO and the PbO anion
713
Theoretical study of perfluorinated oligothiophenes: electronic and structural properties
714
Theoretical study of phase diagram of electron-doped cuprates
715
Theoretical study of phase separation in Cd1−xZnxO alloys
716
Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype
717
Theoretical study of phenylene ethynylene macromolecules
718
Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences
719
Theoretical study of photoinduced ring-isomerization in the 1,2,4-oxadiazole series
720
Theoretical study of phototoxic reactions of psoralens
721
Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation
722
Theoretical study of pion damage in A3B5 compounds
723
Theoretical study of pion damage in A3B5 compounds
724
Theoretical study of point defects in crystalline zircon
725
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
726
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
727
Theoretical study of polymer brushes by a new numerical mean field theory
728
Theoretical study of polymeric metal clad optical waveguide polarizer
729
Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure
730
Theoretical study of preparative chromatography using closed-loop recycling with an initial gradient
731
Theoretical study of processes of multiple excitation/ionization in 2σ-photoabsorption of the CO molecule
732
Theoretical study of propene adsorbed on sulphated Pt(1 1 1)
733
Theoretical study of propene metathesis proceeding on monomeric Mo centers of molybdena–alumina catalysts
734
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters
735
Theoretical study of protonation effects in polyaniline oligomers
736
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
737
Theoretical study of quantum and thermal properties of particles’ bound state in quantum disks
738
Theoretical study of quantum-confined band-edge shifts and radiative lifetimes in oxidized Si(001) quantum films: comparison with experiment for Si/SiO2 quantum wells
739
Theoretical study of radiationless deactivation of a series of coumarin derivatives
740
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
741
Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I)
742
Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
743
Theoretical study of Re(IV) and Ru(II) bis-isocyanide complexes and their reactivity in cycloaddition reactions with nitrones
744
Theoretical study of reaction mechanism for NCO + HCNO
745
Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxlated Si(1 0 0) surfaces
746
Theoretical study of reaction mechanisms revisited: The importance of spin-forbidden and roaming dynamics processes
747
Theoretical study of reactions of atomic carbon with some π-systems
748
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
749
Theoretical study of redox induced isomerizations, structure and bonding of nitrile, isocyanide and carbonyl complexes of rhenium
750
Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube
751
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
752
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
753
Theoretical study of resonant X-ray emission in f and d electron systems—impurity Anderson model and effects of translational symmetry Original Research Article
754
Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium
755
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
756
Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase
757
Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
758
Theoretical study of selective hydrogenation in a mixture of acetylene and ethylene over Fe@W(1 1 1) bimetallic surfaces Original Research Article
759
Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
760
Theoretical study of Si3H3+ and Ge3H3+ isomers
761
Theoretical study of sila-adamantane
762
Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)
763
Theoretical study of soft-to-hard transition of copper-filled carbon nanotubes
764
Theoretical study of solid back-up rings for elastomeric seals in hydraulic actuators
765
Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO)
766
Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
767
Theoretical Study of Solvent-Exchange Reactions on Hexasolvated Divalent Cations in the First Transition Series: Model Calculation of a Hydrogen Cyanide Exchange
768
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
769
Theoretical study of some bis-verdazyl diradicals: singlet–triplet energy gap
770
Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
771
Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2
772
Theoretical study of spin-alignment control in molecular magnets
773
Theoretical study of spiropentane, spiropentene and spiropentadiene
774
Theoretical study of spiropyran–merocyanine thermal isomerization
775
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
776
Theoretical study of stability of graphite intercalation compounds with Brønsted acids Original Research Article
777
Theoretical study of stability problems for transport in a deformable microfabricated channel
778
Theoretical study of stationary points of the MgSiO3 molecule
779
Theoretical study of statistical fractal model with applications to mineral resource prediction
780
Theoretical study of strained porous graphene structures and their gas separation properties Original Research Article
781
Theoretical Study of Strengthening for Increased Shear Bearing Capacity
782
Theoretical study of stress transfer in carbon nanotube reinforced polymer matrix composites
783
Theoretical Study of Stress-Modulated Growth in the Aorta
784
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
785
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
786
Theoretical study of structural, electronic and thermal properties of Zn1−xBexS ternary alloy
787
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds
788
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys
789
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys Original Research Article
790
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide
791
Theoretical study of structure and lattice vibrations of R3Co11−xFexB4 (R=Nd, Gd) Original Research Article
792
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
793
Theoretical study of structure and thermodynamic properties of YC2
794
Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
795
Theoretical study of structure, energetic and intramolecular hydrogen transfer of hypocrellin A
796
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
797
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives Original Research Article
798
Theoretical study of structures and dynamic properties of Sc3@C82
799
Theoretical study of structures, energetics and vibrational properties of BC2H3 species Original Research Article
800
Theoretical study of structures, energetics and vibrational properties of BC2H5 species Original Research Article
801
Theoretical study of subporphyrins
802
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
803
Theoretical Study of Substituted Polyacetylenes
804
Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)
805
THEORETICAL STUDY OF SUPERCONDUCTING ANNULAR RING MICROSTRIP ANTENNA WITH SEVERAL DIELECTRIC LAYERS
806
Theoretical Study of Surface Plasmons with Phase Singularities Generated by Evanescent Bessel Beams
807
Theoretical study of temperature dependent acoustic attenuation and non-linearity parameters in alkali metal hydride and deuteride
808
Theoretical study of temperature dependent lattice anharmonicity in TlCl and TlBr
809
Theoretical study of temperature elevation at muscle/bone interface during ultrasound hyperthermia
810
Theoretical study of temperature induced phase transitions in poly(β-benzyl-l-aspartate) and itʹs copolymer
811
Theoretical study of temperature induced transition and hyper stability of collagen mimics
812
Theoretical study of tetracyclo[3.3.3.13,10.17,10]tridecane (bowlane) and its methylene spacer edge and lip expanded (−CH2−)n(n = 1–4) homologs
813
Theoretical study of tetrahedrane derivatives
814
Theoretical study of the (110) surface of Sn1 - xTixO2 solid solutions with different distribution and content of Ti
815
Theoretical study of the [ClHCl] pre-reactive complex
816
Theoretical study of the 3p-hole lifetime widths of atomic and metallic Zn
817
Theoretical study of the A 1Π–X 1Σ+ transition in C2B− Original Research Article
818
Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
819
Theoretical study of the absorption spectrum of the pseudorotating Na3(B) Original Research Article
820
Theoretical study of the accuracy of the elution by characteristic points method for bi-Langmuir isotherms
821
Theoretical study of the accuracy of the pulse method, frontal analysis, and frontal analysis by characteristic points for the determination of single component adsorption isotherms
822
Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(1 1 1)
823
Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface
824
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 I. Equilibrium adsorption positions
825
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 II. Surface diffusion
826
Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)
827
Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces
828
Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface
829
Theoretical study of the adsorption of lithium fluoride molecules at the (111) surface of CaF2
830
Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
831
Theoretical study of the adsorption of rhodium on a TiO2(1 1 0)-1 × 1 surface
832
Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes
833
Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
834
Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structures
835
Theoretical study of the AlxGa1−xN alloys
836
Theoretical Study of the Anticancer Properties of Iproplatin Drug and Comparison with Cis- Diamine- dichloro Platinum (II) (CDDP)
837
Theoretical study of the application of porous membrane reactor to oxidative dehydrogenation of n-butane
838
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharides
839
Theoretical study of the Au/TiO2(1 1 0) interface
840
Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3
841
Theoretical study of the B3Σu−−X3Σg− and B″3Πu−X3Σg − band systems of S2
842
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
843
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
844
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
845
Theoretical study of the bonding capabilities of 1,4-diaza-1,3-butadiene and cis-1,3-butadiene ligands in cyclopentadienyl tantalum(V) complexes
846
Theoretical study of the C3Cl radical and its cation
847
Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite
848
Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article
849
Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
850
Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches Original Research Article
851
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
852
Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes
853
Theoretical study of the complex between formic acid and argon
854
Theoretical study of the complex between formic acid and argon
855
Theoretical study of the complex between formic acid and argonq
856
Theoretical study of the complexes of tyrosine and tryptophan with biologically important metal cations in aqueous solutions
857
Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
858
Theoretical study of the continual reassessment method
859
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
860
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
861
Theoretical study of the correlation between superoxide anion consumption and firefly luciferin chemiluminescence
862
Theoretical study of the counting efficiency of an API aerosizer™
863
Theoretical study of the cracking mechanisms of linear α-olefins catalyzed by zeolites
864
Theoretical study of the crystal field excitations in CoO Original Research Article
865
Theoretical study of the CuRu+H2 molecular interaction
866
Theoretical study of the cycloaddition of nitrones to cinnamonitrile: effect of Lewis acid coordination on the selectivity of the reaction
867
Theoretical study of the d10–d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)C(L)Au(III)(R)2PH3] (R=–H, –CH3; L=–H, –CH3) systems
868
Theoretical study of the d10–s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
869
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
870
Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine
871
Theoretical study of the decaying convective turbulence in a shear-buoyancy PBL
872
Theoretical study of the decay-out spin of superdeformed bands in the Dy and Hg regions Original Research Article
873
Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin
874
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism × the 1-step concerted mechanism
875
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
876
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
877
Theoretical study of the discrete and continuum spectrum of BeH
878
Theoretical study of the doping effect on the phonon dispersion of metallic carbon nanotubes
879
Theoretical study of the dynamics of H + alkane reactions
880
Theoretical study of the effect of Casimir attraction on the pull-in behavior of beam-type NEMS using modified Adomian method
881
Theoretical study of the effect of Casimir force, elastic boundary conditions and size dependency on the pull-in instability of beam-type NEMS
882
Theoretical study of the effect of hydrogen addition to natural gas-fueled direct-injection engines
883
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
884
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
885
Theoretical study of the effect of nickel and tin doping in copper clusters
886
Theoretical study of the effect of reagent rotation and vibration on the reactions of Cl+H2 and Cl+HD Original Research Article
887
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J) Original Research Article
888
Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers
889
Theoretical study of the effect of stress-dependent remodeling on arterial geometry under hypertensive conditions
890
Theoretical Study of the Effect of the Coupling Constant Strength on the Photons RateYield for Quark Gluon Interaction
891
Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol
892
Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms
893
Theoretical study of the effective thermal conductivity of graphite foam based on a unit cell model
894
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
895
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
896
Theoretical study of the effects of nonlinear viscous damping on vibration isolation of sdof systems
897
Theoretical study of the effects of pilot fuel quantity and its injection timing on the performance and emissions of a dual fuel diesel engine
898
THEORETICAL STUDY OF THE EFFECTS OF SPINNING TRIANGLE HORIZONTAL OFFSET ON YARN TORQUE
899
Theoretical study of the effects of spin-orbit coupling on the valence photoelectron spectrum of HfCl4
900
THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT an‎d QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE
901
Theoretical study of the efficient fluorescence quenching process of the firefly luciferin
902
Theoretical study of the elastic constants of off-stoichiometric alloys
903
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
904
Theoretical study of the electrokinetic and electrochemical behaviors of two-layer composite membranes
905
Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3
906
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
907
Theoretical study of the electron-donating effects of thiourea ligands in catalysis
908
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
909
Theoretical study of the electronic ground state of iron(II) porphine
910
Theoretical study of the electronic states of Zr5
911
Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating
912
Theoretical study of the electronic structure of a tetragonal chromium(III) complex
913
Theoretical study of the electronic structure of iridium monoxide
914
Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article
915
Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules
916
Theoretical study of the electronic structure of the Ba2 molecule Original Research Article
917
Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article
918
Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface
919
Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−
920
Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na Original Research Article
921
Theoretical study of the energy spectra of multiphoton above-threshold dissociation of H2+ in intense laser fields
922
Theoretical study of the ethanol steam reforming in a parallel channel reactor
923
Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian
924
Theoretical study of the ethylene radical cation: geometry and hyperfine structure Original Research Article
925
Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin Original Research Article
926
Theoretical study of the excited-state proton-transfer threshold in 1-naphthol–ammonia complexes
927
Theoretical study of the expansion of supercritical water in a capillary device at the output of a hydrothermal oxidation process
928
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion Original Research Article
929
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
930
Theoretical study of the femtosecond-resolved photoelectron spectrum of the anion
931
Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
932
Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)
933
Theoretical study of the flow rate toward the right heart territory in case of total occlusion of the right coronary artery
934
Theoretical study of the Fluorine doped anatase surfaces
935
Theoretical study of the formation mechanism of laser-induced aluminum plasmas using Nd:YAG fundamental, second or third harmonics
936
Theoretical study of the formation of a GaAs bilayer on Si(1 1 1)
937
Theoretical study of the formation of the α-cyclodextrin hexahydrate
938
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
939
Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
940
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
941
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
942
Theoretical study of the He I photoelectron spectra of HBS and FBS
943
Theoretical study of the hydroboration reaction of disilenes with borane
944
Theoretical study of the hydrogen adsorption on AlB nanowire
945
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
946
Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH2BH3–NH3BH3
947
Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
948
Theoretical study of the hydrolysis of sulfur tetrafluoride
949
Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2Σ+ alkali-metal radicals XY± (X, Y=Li, Na, K) Original Research Article
950
Theoretical study of the induced attachment of benzene to Si(1 1 1) 7 × 7
951
Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate
952
Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1
953
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces
954
Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(1 1 1): Long-range or short-range interactions between co-adsorbates?
955
Theoretical study of the influence of small angle scattering on diffraction enhanced imaging
956
Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
957
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2
958
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article
959
Theoretical study of the initial oxidation processes on the Si(0 0 1) surface
960
Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes
961
Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane
962
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
963
Theoretical study of the interaction d10–s2 between Pt(0) and Tl(I) on the [Pt(PH3)3Tl]+ complex
964
Theoretical study of the interaction of alkali-metal atoms with CO2
965
Theoretical study of the interaction of benzene with platinum atom and cation
966
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
967
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
968
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
969
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride
970
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
971
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine
972
Theoretical study of the ionization potential of thymine: effect of adding conjugated functional groups
973
Theoretical study of the isomerization of TaC+n (n = 7−13) cations
974
Theoretical study of the isotope effects in the non-adiabatic reaction of Ar+(J) with H2, D2, HD Original Research Article
975
Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4
976
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene
977
Theoretical study of the light scattering from gold nanotubes: Effects of wall thickness
978
Theoretical study of the limitation of frequency excursion in hysteresis-mode boost-converter input stages in high power-factor AC-fed power supplies
979
Theoretical study of the low lying states of Al2As: Towards a reliable description
980
Theoretical study of the low-energy BiN spectrum
981
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
982
Theoretical study of the low-lying electronic spectrum of C22+ Original Research Article
983
Theoretical study of the low-lying electronic states of CCCF radical and its ions
984
Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article
985
Theoretical study of the low-lying electronic states of the CN2+ dication
986
Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines Original Research Article
987
Theoretical study of the low-lying excited states of cyclopropane and annelated derivatives Original Research Article
988
Theoretical study of the magnetic properties of bis(ethylenediseleno)tetrathiafulvalene (BEST) with the octahedral anions hexacyanoferrate(III) and nitroprusside
989
Theoretical study of the mechanism of branching rearrangement of carbenium ions Original Research Article
990
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine’s undergoing enzymatic catalysis
991
Theoretical study of the mechanism of proton transfer in tautomeric systems: Alloxan
992
Theoretical study of the mechanisms and rate constants on the reaction of H2CNH with O(3P)
993
Theoretical study of the methyl peroxy self-reaction: the intermediate structure
994
Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire
995
Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites
996
Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
997
Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction
998
Theoretical study of the molecular properties and the formation kinetics of the FS(O2)OCO radical
999
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
1000
Theoretical study of the molecular structure for zirconium complexes