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1
Theoretical investigation on structural stability of InN thin films on 3C–SiC(0 0 1)
2
Theoretical investigation on structures and isomerizations of the aluminum chlorogermylenoid H2GeClAlCl2
3
Theoretical investigation on sum-frequency vibrational spectroscopy off electronic resonance for limonene chiral liquids: The second-order Herzberg–Teller effect
4
Theoretical investigation on temperature and pressure dependence of structural stability of InP thin layers grown on InP(111)A surface
5
Theoretical investigation on the 1H and 13C chemical shifts of TRODAT-1 compound with density functional theory and Hartree-Fock computational methods
6
Theoretical investigation on the absorption enhancement of the crystalline silicon solar cells by pyramid texture coated with SiNx:H layer
7
Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study
8
Theoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with Sdonor Biomolecules and DNA Purine Bases
9
Theoretical investigation on the aromaticity of mono-substituted benzene derivatives by using cyclic reference
10
Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method
11
Theoretical investigation on the cylinder-shaped N66 cage
12
Theoretical investigation on the cylinder-shaped N84 cage
13
Theoretical investigation on the dimple occurrence in the thermal EHL of simple sliding steel–glass circular contacts
14
Theoretical investigation on the dynamic performance of CMUT for design optimization
15
Theoretical investigation on the effects of π-conjugation attenuation of poly(p-phenylenevinylene) polymers upon incorporating 2,2′-bipyridines
16
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
17
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
18
Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors
19
Theoretical investigation on the electronic states localized at grain boundaries in semiconductors
20
Theoretical investigation on the electronic structures and phosphorescent properties of a series of Ir(III) complexes with the diphenyl(1-naphthyl)phosphine ancillary ligand
21
Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand
22
Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages
23
Theoretical investigation on the fast kinetics mechanism for vibronically activated photochromism in benzopyrans. The role of the conical intersection topology in driving the mode enhanced photoproducts
24
Theoretical investigation on the first hyperpolarizability of push–pull polyenes containing non-aromatic cyclic olefines
25
Theoretical investigation on the ground- and excited-state properties of novel octupolar oligothiophene-functionalized truxenes and dipolar analogs
26
Theoretical investigation on the interactions between borazine and first-row hydrides
27
Theoretical investigation on the liquid junction potential in a slit-like microchannel
28
Theoretical investigation on the magnetic and electronic properties of La2NiIrO6
29
Theoretical investigation on the magnetocaloric effect in MnAs using a microscopic model to describe the magnetic and thermal hysteresis
30
Theoretical investigation on the mechanism and kinetics of OH radical with m-xylene
31
Theoretical investigation on the mechanism of surface temperature non-uniformity formation in spray cooling
32
Theoretical investigation on the mechanisms of transfer hydrogenation of ketones catalyzed by iridium complexes
33
Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study
34
Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)
35
Theoretical investigation on the oligothienoacenes under the influence of external electric field Original Research Article
36
Theoretical investigation on the one- and two-photon absorption properties of a series of porphyrazines with annulated 1,2,5-thiadiazole and 1,4-dimethyloxybenzene moieties
37
Theoretical investigation on the one- and two-photon absorption properties of multi-branched oligomers with truxenone center and fluorene branches
38
Theoretical investigation on the performance prediction of solar still
39
Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices
40
Theoretical investigation on the polarizability and second hyperpolarizability of polysilole
41
Theoretical investigation on the polyaddition of A2 and CB2 monomers with non-equal reactivity
42
Theoretical investigation on the potential energy surface for the reactions of B, Al and Ga with NO Original Research Article
43
Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether
44
Theoretical investigation on the Pt(ІІ)-catalyzed tandem migration reactions of propargylic carboxylates
45
Theoretical investigation on the reaction mechanism of aryl alcohols and p-Toluenesulfonylmethyl isocyanide catalyzed by InCl3
46
Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater
47
Theoretical investigation on the reaction of ionized water with ethylene
48
Theoretical investigation on the reaction of N2O and CO catalyzed by PtO+
49
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
50
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
51
Theoretical investigation on the role of mineral dust aerosol in atmospheric reaction: A case of the heterogeneous reaction of formaldehyde with NO2 onto SiO2 dust surface
52
Theoretical investigation on the saturated hydrides of F5F7–C60 with in-out isomerism
53
Theoretical investigation on the Schelling’s critical neighborhood demand
54
Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence
55
Theoretical investigation on the structural stability of GaAs nanowires with two different types of facets
56
Theoretical investigation on the structural stability of GaP nanowires with image facets
57
Theoretical investigation on the structure and electronic properties of barium titanate
58
Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species
59
Theoretical investigation on the structures of silicon and carbon hetero clusters
60
Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials
61
Theoretical investigation on the use of high permittivity materials in microstrip aperture stacked patch antennas
62
Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl
63
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission
64
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission (Part II)
65
Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives
66
Theoretical investigation on wireless vibration control of thin beams using photostrictive actuators
67
Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
68
Theoretical investigations for surface plasmon resonance based optical fiber tip sensor
69
Theoretical investigations for zinc blende–wurtzite polytypism in GaAs layers at Au/GaAs(1 1 1) interfaces
70
Theoretical Investigations into the Structural and Electronic Influences on the Hydrogen Bonding in Doped Polyaniline
71
Theoretical investigations of 13C chemical shifts in glucose, cellobiose, and native cellulose by quantum chemistry calculations
72
Theoretical investigations of a novel microfluidic cooling/warming system for cell vitrification cryopreservation
73
Theoretical investigations of adatom adsorptions on the As-stabilized GaAs(1 1 1)A surface
74
Theoretical investigations of adatom behavior on non-planar surfaces with GaAs(n 1 1)A
75
Theoretical investigations of adsorption of fluorine atoms on the Si(001) surface
76
Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N
77
Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices
78
Theoretical investigations of EPR g factors for Ce3+ ion at monoclinic Cs site in YAlO3 crystal
79
Theoretical investigations of EPR parameters and local structure of single erbium center in hexagonal GaN layers
80
Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra
81
Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier
82
Theoretical investigations of nanopatterning on the Au(1 1 1) surface
83
Theoretical investigations of NiTiSn and CoVSn compounds Review Article
84
Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system
85
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
86
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
87
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
88
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory
89
Theoretical investigations of oligo(phenylene ethylene) molecular wire: Effects from substituents and external electric field
90
Theoretical investigations of optical properties of l-arginine trifluoroacetate crystal
91
Theoretical investigations of physical properties of AlxScyB1−x−yN quaternary alloys
92
Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state
93
Theoretical investigations of spectroscopy and excited state dynamics of adenine
94
Theoretical investigations of spin–orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+
95
Theoretical investigations of stable growth sites on GaAs(001) surfaces
96
Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2
97
Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound
98
Theoretical investigations of the C–H⋯N interactions and molecular electrostatic potentials: aza derivatives of cubane
99
Theoretical investigations of the charge transfer characteristics in dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc)
100
Theoretical investigations of the chromatographic separation of interacting enantiomers
101
Theoretical investigations of the electronic and magnetic structures for the [CoCl4]2− cluster in Cs3CoCl5 crystal
102
Theoretical investigations of the electronic and optical properties of wurtzite and metastable rock-salt ZnO
103
Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxypyridinones Original Research Article
104
Theoretical investigations of the gas-phase pre-reactive complexes of oxirane with HF, HCl, F2 and ClF
105
Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8]
106
Theoretical investigations of the interaction of silver trimer with ethylene molecule
107
Theoretical investigations of the Jahn–Teller distortions for V3+ and Cr4+ in α-Al2O3
108
Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite
109
Theoretical investigations of the physical properties of zircon-type YVO4
110
Theoretical investigations of the proton transfer reaction in hydrogen-bonded complexes of cytosine with HNO
111
Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts Review Article
112
Theoretical investigations of the UV spectra of coumarin derivatives
113
Theoretical investigations of the γ-gauche effect on the 13C chemical shifts produced by oxygen atoms at the γ position by quantum chemistry calculations
114
Theoretical investigations of transport through a Kondo dot with a side-coupled noninteracting quantum-dot array
115
Theoretical investigations of triphenylamine derivatives as hole transporting materials in OLEDs: Correlation of the Hammett parameter of the substituent to ionization potential, and reorganization energy level
116
Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules
117
Theoretical investigations of β-trimethylsilyl-substituted iminium ions
118
Theoretical investigations on CH2CH–CH2OH on the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces
119
Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives
120
Theoretical investigations on kinetics, mechanism and thermochemistry of the gas phase reactions of CHF2OCF2CHF2 with OH radicals
121
Theoretical investigations on maleimide and its indolyl derivatives: Rational drug design approach for PKCβII inhibitors
122
Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
123
Theoretical investigations on multiple-reflection and Rayleigh absorption–emission–scattering effects in laser drilling
124
Theoretical investigations on R(O)nS–NO (n=0,1,2) systems
125
Theoretical investigations on simultaneous operation of vapour compression refrigeration cycle and Stirling cycle in miniature Stirling cooler with two-component two-phase mixture Original Research Article
126
Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np = Naphthalene, TM = Sc–Ni) sandwich clusters
127
Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+–(diglyme) conformers
128
Theoretical investigations on the 3d94p−3d10 spectrum of CuII
129
Theoretical investigations on the electronic and optical characteristics of fused-ring homopolymers: Comparison of oligomer method and PBC−DFT method
130
Theoretical investigations on the formation of wurtzite segments in group III–V semiconductor nanowires
131
Theoretical investigations on the functionalization of carbon nanotubes Review Article
132
Theoretical investigations on the high light yield of the LuI3:Ce scintillator
133
Theoretical investigations on the kinetics of p-cymene + OH reaction
134
Theoretical investigations on the mechanism of chalcogens exchange reaction between P(V) and P(III) compounds
135
Theoretical investigations on the modified integer round-up property for the one-dimensional cutting stock problem
136
Theoretical investigations on the modulation of the polymer electronic and optical properties by introduction of phenoxazine
137
Theoretical investigations on the orientational dependence of electron transport through porphyrin molecular wire
138
Theoretical investigations on the performance of an externally adjustable fluid-film bearing including misalignment and turbulence effects
139
Theoretical investigations on the potential-induced formation of Pt-oxide surfaces
140
Theoretical investigations on the reaction kinetics of CH3OCl/CD3OCl with chloride ion
141
Theoretical Investigations on the Separation of Medetomidine Enantiomers
142
Theoretical investigations on the SO2 + HO2 reaction and the SO2–HO2 radical complex
143
Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)
144
Theoretical investigations on the structure and relative stabilities of the tautomeric forms of 6-amino-5-nitrosouracil and violuric acid derivatives (PM3-COSMO calculation)
145
Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm
146
Theoretical investigations on the vibronic coupling effect and NBO Studies of Stability on the GeX2 (X=F, Cl, and Br) molecules
147
Theoretical Investigations on Thermal Light Emission From Metallic Carbon Nanotubes
148
Theoretical Investigations on Thiadiazole Derivatives as Corrosion Inhibitors on Mild Steel
149
Theoretical investigations on two-phase flow instability in parallel multichannel system
150
Theoretical investigations on ZnCdO2 and ZnMgO2 alloys: A first principle study
151
Theoretical invetigation of the role of choriocapillari blood flow in treatment of ubfoveal choroidal neovacularization aociated with age-related macular degeneration
152
Theoretical isochrones for the (delta)a photometric system
153
Theoretical Issues and Methodological Implications in Researching Visual Search Behaviours: A Preliminary Study Comparing the Cognitive and Ecologic Paradigms
154
Theoretical issues in cost-effectiveness analysis
155
Theoretical Issues in the Calculation of the Electrical Resistivity of Plasmas
156
Theoretical Issues on LTI Systems That Preserve Signal Richness
157
Theoretical justification of approximate norm minimization method for intelligent digital redesign
158
Theoretical justification of the central area indices and the central interval indices
159
Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
160
Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
161
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
162
Theoretical L X-ray emission probabilities in the decay of 241Am
163
Theoretical L X-ray emission probabilities in the decay of 241Am
164
Theoretical LEED parameters for the zinc-blende GaN (110) surface
165
Theoretical LEED parameters for the zinc-blende GaN (110) surface
166
Theoretical levels of control as a function of mean temperature and spray efficacy in the aerial spraying of tsetse fly
167
Theoretical limits of thermoelectric power generation from exhaust gases
168
Theoretical Maximal Flow of the Left Ventricle is Sensitive to Change in Ventricular Afterload
169
Theoretical mean wave resistance of precursor solition generation in two-layer flow
170
Theoretical means for searching bimetallic alloys as anode electrocatalysts for direct liquid-feed fuel cells
171
Theoretical Measurement Uncertainty of White-Light Interferometry on Rough Surfaces
172
Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical
173
Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase
174
Theoretical mechanistic study of OH-initiated atmospheric oxidation reaction of allyl alcohol in the presence of O2 and NO
175
Theoretical method for non-crystalline growth
176
Theoretical methods for the relativistic atomic many-body problem
177
Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
178
THEORETICAL MINIMUM COST COMBINATION OF DEPTH AND SPACING FOR SUBSURFACE DRAINS UNDER RADIAL FLOW CONDITIONS
179
Theoretical Misconceptions and Misuse of Statistics: A Critique of Khodadady and Hashemi (2011) and Some General Remarks on Cronbachʹʹs Alpha
180
Theoretical model and experimental analysis of a high pressure PEM water electrolyser for hydrogen production
181
Theoretical model and experimental diagnostics of nonlinear electrostatic structures in space plasma Original Research Article
182
Theoretical model and experimental study of red blood cell (RBC) deformation in microchannels
183
Theoretical model and investigation of concrete filled steel tube columns under axial force–torsion combined action
184
Theoretical Model Development for Agricultural Extension in Iran’s Resistive Economy
185
Theoretical model for annular flow condensation in rectangular micro-channels
186
Theoretical model for calculation of thermal diffusion factors in diluted binary melts
187
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
188
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
189
Theoretical model for evaluation of variable frequency drive for cooling water pumps in sea water based once through condenser cooling water systems
190
Theoretical model for fast bubble growth in small channels with reference to startup of capillary pumped loops used in spacecraft thermal management systems
191
Theoretical Model for Fiber-Reinforced Polymer-Confined Concrete
192
Theoretical model for moisture adsorption on ionic liquids: A modified Brunauer–Emmet–Teller isotherm approach
193
Theoretical model for oxidative activation of the O–H bond to platinum(0) complexes
194
Theoretical model for slender FRP-confined circular RC columns
195
Theoretical model for the evolution of the linguistic diversity
196
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
197
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
198
Theoretical model for the structural phase transition in polymerized KC60
199
Theoretical model for the thermal conductivity of a packed bed of solid spheroids in the presence of a static gas, with no adjustable parameters except at low pressure and temperature
200
Theoretical model for the transverse interference pattern of GRIN optical fiber using a laser sheet of light
201
Theoretical model for ultra fast dynamics of vibronic couplings in conjugated polymers
202
Theoretical model of a drying system including turbulence aspects Original Research Article
203
Theoretical model of a new fishery under a simple quota management system
204
Theoretical model of a new fishery under a simple quota management system
205
Theoretical model of air curtain with serials-parallel fans and experimental study
206
Theoretical model of antifreeze protein–ice adsorption: Binding of large ligands to a two-dimensional homogeneous lattice
207
Theoretical model of ball joint squeak
208
Theoretical model of crack branching in magnetoelectric thermoelastic materials
209
Theoretical model of cylindrical Langmuir probe for low-pressure electronegative discharges Original Research Article
210
Theoretical model of effective stress coefficient for rock/soil-like porous materials
211
THEORETICAL MODEL OF ELECTROMAGNETIC SCATTERING FROM 3D MULTI-LAYER DIELECTRIC MEDIA WITH SLIGHTLY ROUGH SURFACES
212
Theoretical model of electrostatic precipitator performance for collecting polydisperse particles
213
Theoretical model of heat balance in pigs
214
Theoretical model of interactions between ligand-binding sites in a dimeric protein and its application for the analysis of thiamine diphosphate binding to yeast transketolase Original Research Article
215
Theoretical model of laminar flow in a channel or tube under ocean conditions
216
Theoretical model of liquid aerosol particles deformation and shattering by high intensive laser radiation
217
Theoretical model of piezoelectric fibre pull-out
218
Theoretical model of reticulocyte to erythrocyte shape transformation
219
Theoretical model of steady-state magnetic reconnection in collisionless incompressible plasma based on the Grad–Shafranov equation solution Original Research Article
220
Theoretical Model of Steel Continuous Casting Technology Original Research Article
221
Theoretical model of thalassemic erythrocyte shape transformation
222
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
223
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
224
Theoretical model of the Bergeron–Findeisen mechanism of ice crystal growth in clouds
225
Theoretical model of the determination of the deformation rates of RC beams
226
Theoretical model of the grasp with vacuum gripper
227
Theoretical model of the interfacial reactions between solid iron and liquid zinc-aluminium alloy
228
Theoretical Model of the Polarization Properties of the Retinal Nerve Fiber Layer in Reflection
229
Theoretical model of the porosity of copolymer membranes
230
Theoretical model of the transformation superplastic diffusion bonding of eutectoid steel
231
Theoretical model of treatment strategies for clear cell carcinoma of the ovary: Focus on perspectives
232
Theoretical model on interface failure mechanism of reinforced concrete continuous beam strengthened by FRP
233
Theoretical model on the formation possibility of secondary organic aerosol from OH initialed oxidation reaction of styrene in the presence of O2/NO
234
Theoretical model on the heat and mass transfer in silica gel packed beds during the regeneration assisted by high-intensity ultrasound
235
Theoretical model to calculate steady-state and transient ampacity and temperature in buried cables
236
Theoretical model to determine the effects of geometrical factors on the resorption of calcium phosphate bone substitutes
237
Theoretical model with experimental validation of a regenerative blower for hydrogen recirculation in a PEM fuel cell system
238
Theoretical modeling and characteristic analysis of moving-train induced ground vibrations
239
Theoretical modeling and experimental analysis of direct contact membrane distillation
240
Theoretical modeling and experimental studies on biodiesel-fueled engine
241
Theoretical modeling and numerical solutions of some standard thermoluminescence detector crystals
242
Theoretical modeling and properties of class DIII topological superconductors
243
THEORETICAL MODELING AND SIMULATION OF PHASE–LOCKED LOOP (PLL) FOR CLOCK DATA RECOVERY (CDR)
244
Theoretical modeling and simulations of perovskite ferroelectrics: From phenomenological approaches to ab initio
245
THEORETICAL MODELING FOR FRETTING WEAR
246
Theoretical modeling framework for an unsaturated freezing soil
247
Theoretical modeling of a compound-drop spray in premixed flames
248
Theoretical modeling of air electrode operating in SOFC mode and SOEC mode: The effects of microstructure and thickness
249
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
250
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
251
Theoretical modeling of coexisting tetragonal and rhombohedral heterophase polydomain structures in lead zirconate titanate ferroelectric films near the morphotropic phase boundary Original Research Article
252
Theoretical modeling of crack arrest by inserting interference fit fasteners
253
Theoretical modeling of dark current and photo-response for quantum well and quantum dot infrared detectors
254
Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary
255
Theoretical Modeling of Effective Components on Biophilic Design of Spaces between Residential Complexes
256
Theoretical modeling of electrode impedance for an oxygen ion conductor and metallic electrode system based on the interfacial conductivity theory
257
Theoretical modeling of electrode impedance for an oxygen ion conductor and metallic electrode system based on the interfacial conductivity theory. Part II: Case of the limiting process by non-steady-state surface diffusion
258
Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method
259
Theoretical modeling of energy balance in electroerosion
260
Theoretical modeling of excitation and de-excitation processes of Er in SiO2 with Si nanocrystals
261
Theoretical modeling of fluid flow in cellular biological media: An overview
262
Theoretical Modeling of Gravity Segregation in WAG Improved Oil Recovery for Tilted Reservoirs
263
Theoretical modeling of guided wave propagation in a sandwich plate subjected to transient surface excitations
264
Theoretical modeling of influence of the structural disorder on the charge carrier mobility in triphenylene stacks
265
Theoretical modeling of infrared spectra of benzoic acid and its deuterated derivative
266
THEORETICAL MODELING OF IONIC SURFACTANT ADSORPTION ON MINERAL OXIDE SURFACES
267
Theoretical Modeling of Long-Time Drug Release from Nitrosalicyl-Imine-Chitosan Hydrogels through Multifractal Logistic Type Laws
268
Theoretical Modeling of Mechanical Resistance and Stability and Related Characteristics of Polymeric Systems with Branching/Cross-Linking
269
Theoretical modeling of metal–hydrogen interactions in Pd clusters
270
Theoretical modeling of metal–hydrogen interactions in Pd clusters
271
Theoretical modeling of molar volume and thermal expansion
272
Theoretical modeling of molar volume and thermal expansion Original Research Article
273
Theoretical modeling of monazite growth in a low-Ca metapelite
274
Theoretical Modeling of Multi-Sleeve Monopole Antennas
275
Theoretical Modeling of Obliquely Crossed Photothermal Deflection for Thermal Conductivity Measurements of Thin Films
276
Theoretical modeling of photocatalytic active species on illuminated TiO2
277
Theoretical Modeling of Pseudo Hydrostatic Force in Solid-Liquid Pipe Flow with Two Layers
278
Theoretical modeling of sliding vane compressor with leakage
279
Theoretical modeling of stream potholes based upon empirical observations from the Orange River, Republic of South Africa
280
Theoretical modeling of the effects of shock duration, frequency, and strength on the degree of electroporation
281
Theoretical modeling of the electronic spectra of poly(p-phenylene vinylene)
282
Theoretical modeling of the formation of chiral molecular patterns in self-assembled overlayers
283
Theoretical Modeling of the Ground State Intramolecular Proton Transfer in Cytosine: DFT Level Study
284
Theoretical Modeling of the Impact of Political Ties on China’s Economic Expansion
285
Theoretical modeling of the interaction of water with poly-p-phenylene vinylene
286
Theoretical modeling of the square-planar to tetrahedral isomerization of bis-chelate nickel(II) complexes
287
Theoretical modeling of thermally activated luminescence quenching through charge transfer states in lanthanide complexes
288
Theoretical modeling of TiO2/TCO interfacial effect on dye-sensitized solar cell performance
289
Theoretical modelling and effectiveness study of rail vibration absorber for noise control
290
Theoretical modelling of bowing in cracked marble slabs under cyclic thermal loading
291
Theoretical modelling of cis -vacant and trans -vacant configurations in the octahedral sheet of illites and smectites
292
Theoretical modelling of cutting forces in helical end milling with cutter runout
293
Theoretical modelling of cutting forces in helical end milling with cutter runout
294
Theoretical modelling of cutting forces in helical end milling with cutter runout
295
Theoretical modelling of ductile damage in duplex stainless steels – Comparison between two micro-mechanical elasto-plastic approaches
296
Theoretical modelling of electrokinetic flow in microchannel networks
297
Theoretical modelling of gas flow and filtering of particulates in cracks in containment barriers, and comparison with other theoretical and empirical studies
298
Theoretical modelling of iron nitriding coupled with a nanocrystallisation treatment. Application to numerical predictions for ferritic stainless steels
299
Theoretical Modelling of Metallurgical Defect Closing-Up Processes During Forming a Forging Original Research Article
300
Theoretical modelling of momentum transfer function of bi-disperse porous media
301
Theoretical modelling of scanning tunnelling microscopy, scanning tunnelling spectroscopy and atomic force microscopy
302
Theoretical modelling of self assembly of zwitterionic surfactants at the silica/water interface
303
Theoretical modelling of the effect of plasticity on reverse transformation in superelastic shape memory alloys
304
Theoretical modelling of the epoxidation of vinylallenes to give cyclopentenones
305
Theoretical modelling of X-ray fluorescence signals for different lunar compositions and dependence on solar activity Original Research Article
306
Theoretical modelling, analysis and validation of the shaft motion and dynamic forces during rotor–stator contact
307
Theoretical models and analytic expressions for buildup time of pulsed confocal unstable optical parametric oscillators with uniform or Gaussian reflectivity mirrors
308
Theoretical models and experimental results on the temperature dependence of polyfluorene solar cells
309
Theoretical models for description of the gas-solid surface vibrational interactions
310
Theoretical models for determination of weight percent of PHCS-g-PLLA copolymer using experimental data
311
Theoretical models for effective electrical and electrochemical properties of nano-particle infiltrated electrode of solid oxide fuel cell
312
Theoretical Models for Fluid Bed Drying of Cut Vegetables
313
Theoretical models for prediction of mechanical behaviour of the PP/EPDM nanocomposites fabricated by friction stir process
314
Theoretical models for single-molecule DNA and RNA experiments: from elasticity to unzipping
315
Theoretical models for supercritical fluid extraction
316
Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups
317
Theoretical models for void coalescence in porous ductile solids. I. Coalescence “in layers”
318
Theoretical models for void coalescence in porous ductile solids. II. Coalescence “in columns”
319
Theoretical models of dark energy
320
Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site
321
Theoretical models of ferromagnetic III–V semiconductors
322
Theoretical models of health behavior and workplace self-protective behavior
323
Theoretical models of localized electrostatic structures in the auroral magnetosphere Original Research Article
324
Theoretical models of possible compact nucleosome structures Original Research Article
325
Theoretical models of sales promotions: Contributions, limitations, and a future research agenda
326
Theoretical models of sorption kinetics including a surface reaction mechanism: A review
327
Theoretical Models of the Antecedents and Consequences of Organizational, Workgroup, and Professional Esprit De Corps
328
Theoretical Models of the Halo Occupation Distribution: Separating Central and Satellite Galaxies
329
Theoretical models of ZnS nanoclusters and nanotubes: First-principles calculations
330
Theoretical models to evaluate hazard due to organochlorine compounds (OCs) in Mediterranean striped dolphin (Stenella coeruleoalba)
331
Theoretical models to predict the flexural failure of reinforced concrete beams under blast loads
332
Theoretical molecular Auger spectra with electron population analysis
333
Theoretical molecular structures for weakly bound complexes HX⋯·SO3 (X=F, Cl, Br): ab initio and DFT calculations
334
Theoretical morphology of tetrapod skull networks
335
Theoretical motivations for Equivalence Principle tests Original Research Article
336
Theoretical natural frequencies and mode shapes for thin and thick curved pipes and toroidal shells
337
Theoretical NMR study of the hydrogen bond and CH-π interactions in FH…Pyridine┴X-benzene complexes
338
Theoretical observations of π-systems as sodium bond donors
339
Theoretical optical gain in InGaN quantum wells
340
Theoretical optical gain in InGaN quantum wells
341
Theoretical optimisation of the side-wall of micropillar array columns using computational fluid dynamics
342
Theoretical optimization of Irinotecan-based anticancer strategies in the case of drug-induced efflux
343
Theoretical optimizations of acoustic wave gas sensors with high conductivity sensitivities
344
Theoretical oscillator strengths, transition probabilities, and radiative lifetimes of levels in Pb V
345
Theoretical overview of jet quenching
346
Theoretical Overview of Quark Gluon Plasma
347
Theoretical oxygen potential change of quaternary solid solution, Ay2+Bz3+U1−y−zO2+x, by configurational entropy calculation
348
Theoretical oxygen requirement for coal combustion: relationship with its calorific value
349
Theoretical particle physics
350
Theoretical performance analysis of doped optical fibers based on pseudo parameters
351
Theoretical performance analysis of electrochromic radiators for space suit thermal control Original Research Article
352
Theoretical performance analysis of ethanol-fuelled solid oxide fuel cells with different electrolytes
353
Theoretical performance analysis of mirroring World Wide Web sites
354
Theoretical performance analysis of the multi-stage gas-solid fluidized bed air preheater
355
Theoretical performance of genetic pattern classifier
356
Theoretical performance of HCFC123 as an alternative to CFC11
357
Theoretical performances of various refrigerant–absorbent pairs in a vapor-absorption refrigeration cycle by the use of equations of state
358
Theoretical perspective of alcohol decomposition and synthesis from CO2 hydrogenation
359
Theoretical perspective on the nucleon strange magnetic form factor Original Research Article
360
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
361
Theoretical perspectives for enhancing biological diversity in forest ecosystems in Europe
362
Theoretical perspectives of trade-off analysis using DEA
363
Theoretical Perspectives on Groupthink: A Twenty-Fifth Anniversary Appraisal
364
Theoretical Perspectives on Labor and Colonialism: Reconsidering the California Missions
365
Theoretical perspectives on learning in an informal setting
366
Theoretical perspectives on suicide in gay men with AIDS
367
Theoretical perspectives on the coordination of supply chains
368
Theoretical perspectives on the coordination of supply chains
369
Theoretical phase diagram calculation and membrane morphology evaluation for water/solvent/polyethersulfone systems
370
Theoretical photoabsorption spectra of Arn+ clusters
371
Theoretical photoabsorption spectrum of Ar3+
372
Theoretical photoemission and X-ray emission spectra of nickel and cobalt disilicide films
373
Theoretical picture of the dynamics of the autoionization event in He(23S)H2 Penning ionization: collision energy dependence Original Research Article
374
Theoretical pKa prediction of O-phosphoserine in aqueous solution
375
Theoretical poroelasticity—a new approach
376
Theoretical possibilities of InxGa1−xN tandem PV structures
377
Theoretical precisions for sciamachy limb retrieval Original Research Article
378
Theoretical prediction and crashworthiness optimization of multi-cell triangular tubes
379
Theoretical prediction and experimental verification of low loading of platinum on titanium carbide as low-cost and stable electrocatalysts
380
Theoretical prediction and experimental verification of temperature distribution in FGM cylindrical plates subjected to thermal shock
381
Theoretical prediction and FEM analysis of superplastic forming of AA7475 aluminum alloy in a hemispherical die
382
Theoretical prediction and the characters of a new type of weak interaction: A single-electron sodium bond system with H–Be as an electron donor and Na–Y (Y = H, OH, F, CCH, CN and NC) as electron acceptors
383
Theoretical prediction for several important equilibrium Ge isotope fractionation factors and geological implications
384
Theoretical prediction of a carrier gas effect under nucleation in thermal diffusion chambers Original Research Article
385
Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials
386
Theoretical prediction of a surface-induced spin-reorientation phase transition in BaFe12O19 nanocrystals
387
Theoretical prediction of Al(OH)3 nanotubes and their properties
388
Theoretical prediction of atomic volume for liquid metals based on the hard sphere model combined with NFE theory
389
Theoretical prediction of binding modes and hot sequences for allopsoralen–DNA interaction
390
Theoretical prediction of bulk glass forming ability (BGFA) of Ti–Cu based multicomponent alloys
391
Theoretical prediction of creep flux in aeolian sand transport
392
Theoretical prediction of dynamic composite material properties for hypervelocity impact simulations
393
Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes
394
Theoretical prediction of emulsion color
395
Theoretical prediction of ferrimagnetism in Mn2FeB, Mn2CoB and Mn2NiB
396
Theoretical prediction of FKrOH
397
Theoretical prediction of hydrogen storage on Li decorated planar boron sheets
398
Theoretical prediction of longitudinal heat conduction effect in cross-corrugated heat exchanger
399
Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters
400
Theoretical prediction of new noble-gas molecules OBNgF (Ng = Ar, Kr, and Xe)
401
Theoretical prediction of optical absorption maxima for photosensory receptor mutants
402
Theoretical prediction of phosphorus nanotubes
403
Theoretical prediction of product distribution of the pyrolysis of high density polyethylene
404
Theoretical prediction of proton chemical shift in supercritical water using gas-phase approximation
405
Theoretical prediction of relative and absolute pKa values of aminopyridines Original Research Article
406
Theoretical prediction of ring structures for ZnS quantum dots
407
Theoretical prediction of stable structures of lithiosilicon species based on planar double, triple, and quadruple silicon rings
408
Theoretical prediction of state of charge of lithium ion cells
409
Theoretical prediction of structural, elastic and electronic properties of Si-doped TiCuGe intermetallics
410
Theoretical prediction of sulfuric acid condensation rates in boiler flue gas
411
Theoretical prediction of the ArO− anion ZEKE photoelectron spectrum
412
Theoretical prediction of the chemiluminescence behaviour of the ergot alkaloids: Direct flow injection chemiluminescence determination of ergotamine tartrate Original Research Article
413
Theoretical prediction of the elastic, electronic and optical properties of the filled tetrahedral semiconductor α-LiMgSb
414
Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations
415
Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH6
416
Theoretical prediction of the fundamental properties for the ternary MgYZn and Mg0.9YZn1.06 alloys
417
Theoretical prediction of the Kovatʹs retention index for oxygen-containing organic compounds using novel topological indices Original Research Article
418
Theoretical prediction of the lifetime of the metastable helium compound: HHeF
419
Theoretical prediction of the minimum stirrer speed in mechanically agitated suspensions
420
Theoretical prediction of the native fluorescence of pharmaceuticals
421
Theoretical prediction of the photoinduced chemiluminescence of pesticides
422
Theoretical Prediction of the Size and Lifetime of Evaporating Sneeze Droplets in a Confined Space: A Guideline to Control of COVID-19 Virus Transmission
423
Theoretical prediction of the state–state correlation among doublet state AlSO isomers
424
Theoretical prediction of the state–state correlation among doublet state SNO isomers
425
Theoretical prediction of the structural, elastic, electronic and thermal properties of the MAX phases X2SiC (X = Ti and Cr)
426
Theoretical prediction of the structural, electronic and optical properties of SnB2O4 (B = Mg, Zn, Cd)
427
Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels
428
Theoretical prediction of the structures and properties of metal sulfide fullerene Sc2S@C80
429
Theoretical prediction of the thermal conductivity and temperature variation inside mars soil analogues
430
Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term
431
Theoretical prediction of three-dimensionally conjugated novel polymers with excellent mechanical and electric properties: stiffer than diamond!
432
Theoretical prediction on aluminum nitride nanotubes
433
Theoretical prediction on low-lying states of HAlP and HPAl radicals
434
Theoretical prediction on low-lying states of HBP and HPB radicals
435
Theoretical Prediction on Martensitic Transformation Start-Strain of Nitinol
436
Theoretical prediction on the mechanical properties of 3D braided composites using a helix geometry model
437
Theoretical predictions and experimental validations on machining the Nimonic C-263 super alloy
438
Theoretical predictions and experimental verification of surface grain structure evolution for AA6061 during hot rolling Original Research Article
439
Theoretical predictions for occurrence of charge transfer complex within the two synthesized bichromophores considering the role of their spacers in interactions with the π-orbitals of the redox centers
440
Theoretical predictions of arsenic and selenium species under atmospheric conditions
441
Theoretical predictions of electronic materials and their properties
442
Theoretical predictions of residue cross sections for superheavy elements Original Research Article
443
Theoretical predictions of the effective thermodiffusion coefficients in porous media
444
Theoretical predictions of the electronic and optical properties of single and coupled (In,Ga)As/GaAs quantum dots
445
Theoretical predictions of the two-dimensional solid-state NMR spectra: A case study of the 13C–1H correlations in metergoline
446
Theoretical predictions of vibration–rotation–tunneling dynamics of the weakly bound trimer (H2O)2HCl
447
Theoretical Predictions on Mechanical Properties of Functionally Graded Epoxy/Clay Nanocomposites
448
Theoretical predictions on the effective piezoelectric coefficients of 0–3 PZT/Polymer composites
449
Theoretical predictions vs. experimental measurements of the electrical conductivity of molten Li2CO3–K2CO3 modified by additives
450
Theoretical probing of inelastic spin-excitations in adatoms on surfaces
451
Theoretical problems in negotiating trade liberalization
452
Theoretical problems of scanning capacitance microscopy
453
Theoretical progress in many-body physics with ultracold dipolar gases
454
Theoretical progress in many-body physics with ultracold dipolar gases
455
Theoretical properties of offset bipolar electric field solitary structures in space plasmas Original Research Article
456
Theoretical proposal of planar silicon oligomer and silicon benzene
457
Theoretical proton affinities of α1 adrenoceptor ligands Original Research Article
458
Theoretical quantification of shape distortion in fuzzy Hough transform
459
Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes Original Research Article
460
Theoretical quest for the titanium-substituted hydrocarbons
461
Theoretical Raman intensity of the G and 2D bands of strained graphene Original Research Article
462
Theoretical rate constants for the reaction BF2 + NF = BF3 + N of importance in boron nitride chemistry
463
Theoretical Recombination Processes Incorporating Interference Effects
464
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
465
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
466
Theoretical reflections on the connection between environmental assessment methods and conflict
467
Theoretical reflective performance of a sandwiched two-layer grating polarizer
468
Theoretical regime equations for mobile gravel-bed rivers with stable banks
469
Theoretical relation between halo current-plasma energy displacement/deformation in EAST
470
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
471
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
472
Theoretical relations of boundary displacement derivatives and tractions at singular boundary point for 2D isotropic elastic problems
473
Theoretical relationship between stomatal resistance and surface temperatures in sparse vegetation
474
Theoretical relationship between vibration transmissibility and driving-point response functions of the human body
475
Theoretical relationships between rainfall intensity and kinetic energy variants associated with stormwater particle washoff
476
Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture
477
Theoretical research and practice on coal mine methane extraction and ground development design
478
Theoretical research of a silica gel–water adsorption chiller in a micro combined cooling, heating and power (CCHP) system
479
Theoretical research of carbon dioxide power cycle application in automobile industry to reduce vehicle’s fuel consumption
480
Theoretical research of critical heat flux in subcooled impingement boiling on the stagnation zone
481
Theoretical research on high sensitivity gas sensor due to slow light in slotted photonic crystal waveguide
482
Theoretical research on naturally curved and twisted beams under complicated loads
483
Theoretical research on two-phase flow instability in parallel channels Original Research Article
484
Theoretical research on working fluid selection for a high-temperature regenerative transcritical dual-loop engine organic Rankine cycle
485
Theoretical response of a simply supported beam with a strain rate dependant modulus to a moving load
486
Theoretical results for chemotactic response and drift of E. coli in a weak attractant gradient
487
Theoretical results of the dust acoustic waves in a magnetized dusty plasma with different dust particles
488
Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes
489
Theoretical Results on Sparse Representations of Multiple-Measurement Vectors
490
Theoretical results on the double positron decay of 106Cd
491
Theoretical Results on the Effects of Nonregular Spatial Patterns of Plants on Yield per Area
492
Theoretical results on the global GMRES method for solving generalized Sylvester matrix equations
493
Theoretical review of B-physics
494
Theoretical review of B-physics
495
Theoretical review of B-physics
496
Theoretical review of diffractive phenomena Original Research Article
497
Theoretical risk assessment of magnesium alloys as degradable biomedical implants
498
Theoretical screening of zeolites for membrane separation of propylene/propane mixtures
499
Theoretical search for half-metallic material: Y MnS3
500
Theoretical search for molecular aggregates with strong non-linear optical activity
501
Theoretical seismic models of Mars: the importance of the iron content of the mantle
502
THEORETICAL SEMI-EMPIRICAL AM1 STUDIES OF SCHIFF BASESY (psi)
503
Theoretical Semi-Empirical Calculation of Molecular Structure of Schiff Base Complexes Zn (II).
504
Theoretical settings of photovoltaic-hydro energy system for sustainable energy production
505
Theoretical Shear Strength of Concrete Columns Due to Transverse Steel
506
Theoretical short-circuit current density for different geometries and organizations of silicon nanowires in solar cells
507
Theoretical Shortcomings of Institutional Review Boards and Possible Solutions
508
Theoretical simulation and experimental verification of C/SiC joints with pins or bolts
509
Theoretical simulation for identical bands
510
Theoretical simulation of butane isomers adsorption on a Pt(1 0 0) surface
511
Theoretical simulation of electron density and temperature distribution at Indian equatorial and low latitude ionosphere Original Research Article
512
Theoretical simulation of explosive boiling
513
Theoretical simulation of geometrical imperfections influence on drilling operations at drivage of curvilinear bore-holes
514
Theoretical simulation of noncontact AFM images of Si 111/ 63=63-Ag surface based on Fourier expansion method
515
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
516
Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region
517
Theoretical Simulation of Temperature Induced Increase of Quantum Yield of Minimum Chlorophyll Fluorescence ΦF(0)
518
Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin Original Research Article
519
Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
520
Theoretical simulation of the ROA spectra of neutral cysteine and serine
521
Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials
522
Theoretical simulation of vacuum cooling of spherical foods
523
Theoretical simulations of optical confinement in dye-sensitized nanocrystalline solar cells
524
THEORETICAL SOLUTION AND FINITE ELEMENT SOLUTION FOR AN ORTHOTROPIC THICK CYLINDRICAL SHELL UNDER IMPACT LOAD
525
Theoretical solution for light transmission of a bended hollow light guide
526
Theoretical solution for the cool-down or warm-up process of a pipeline or a packed bed Original Research Article
527
Theoretical Solutions for Finite-Span Wings of Arbitrary Shapes Using Velocity Singularities
528
Theoretical solutions for internal bone remodeling of diaphyseal shafts using adaptive elasticity theory
529
Theoretical Solutions for Unsteady Flows Past Oscillating Flexible Airfoils Using Velocity Singularities
530
Theoretical spectra of PAHs in modeling astrophysical IR features Original Research Article
531
Theoretical spectra of space-vector-modulated waveforms
532
Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions
533
Theoretical spectroscopic data of the HO2+ ion Original Research Article
534
Theoretical Spectroscopic Study for Some Diatomic Molecules
535
Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities
536
Theoretical stability assessment of uranyl phosphates and apatites: Selection of amendments for in situ remediation of uranium
537
Theoretical state-of-the art in adsorbate motions and reactions induced by inelastic tunneling current with STM
538
Theoretical statistical solution and numerical simulation of heterogeneous brittle materials
539
Theoretical stellar ΔY/ΔO in the early Universe
540
Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces
541
Theoretical STM images of Cu atoms on a Si(1 1 1) surface
542
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
543
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
544
Theoretical storage capacity for solar air pretreatment liquid collector/regenerator
545
Theoretical strategy considerations for beach management
546
Theoretical strength and structural response of Cu crystal
547
Theoretical stress analysis of intersecting cylindrical shells subjected to external loads transmitted through branch pipes
548
Theoretical stress concentration factors for short flat bars with opposite U-shaped notches subjected to in-plane bending
549
Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE
550
Theoretical structural and experimental vibrational study of niobyl nitrate
551
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
552
Theoretical structural and vibrational properties of the artificial sweetener sucralose
553
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
554
Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal
555
Theoretical structure-activity studies of adenosine A1 ligands: requirements for receptor affinity Original Research Article
556
Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds
557
Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers Original Research Article
558
Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II
559
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
560
Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN
561
Theoretical Studies for Trimethyl Phosphate Complexes with HNO3 and Water as a CO2-Soluble Extractant
562
Theoretical studies of , and clusters
563
Theoretical studies of [Si4NO]− clusters with ab initio MO and DFT methods
564
Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule
565
Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory
566
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
567
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
568
Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine
569
Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
570
Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle
571
Theoretical studies of absorption spectra of SO2 isotopomers
572
Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
573
Theoretical studies of argon adsorption in MCM-41 mesoporous systems
574
Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface
575
THEORETICAL STUDIES OF ATOMIC-SCALE PROCESSES RELEVANT TO CRYSTAL GROWTH
576
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
577
Theoretical studies of azapentalenes. Part 5: Bimanes
578
Theoretical studies of binding of mannose-binding protein to monosaccharides
579
Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters
580
Theoretical studies of boron(III) complexes for the new blue luminescent material
581
Theoretical studies of cation adsorption on hydroxylated α-A12O3 (corundum): electronic structure calculations
582
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
583
THEORETICAL STUDIES OF CHEMICAL DYNAMICS: Overview of Some Fundamental Mechanisms
584
Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes
585
Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
586
Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
587
Theoretical studies of conjugate and substituent effects on the intramolecular proton transfer: an HF/CIS study
588
Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia and water
589
Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives
590
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
591
THEORETICAL STUDIES OF DIFFERENT TAUTOMERS OF ANTI CANCER DRUG: DICHLOROACETATE
592
Theoretical studies of dissociation pathways on the ground state potential energy surface for HXGeO (X=H, F, Cl, and Br) Original Research Article
593
Theoretical studies of dynamics for the reactions H + HBr (v = 0,1; j = 0) and D + DBr (v = 0,1; j = 0)
594
Theoretical studies of elastic properties of orthorhombic LiBH4
595
Theoretical studies of electronic absorption and emission spectra of Pt(saloph)
596
Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 × 1) surface
597
Theoretical studies of electronic structure and hole drift mobility of host hole transporting material 4,4′-N,N′-dicarbazol-biphenyl
598
Theoretical studies of electron-vibrational 4fN–4fN−15d spectra in LiYF4:RE3+ crystals
599
Theoretical studies of EPR spectra and defect structure for three Er3+ centers in thorium dioxide
600
Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?
601
Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
602
Theoretical studies of implanted muons in organic magnets
603
Theoretical studies of implanted muons in organic magnets
604
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
605
Theoretical Studies of Interaction Melphalan Anticancer Drug with Functionalized Carbon Nanotube: Thermodynamics Studies
606
Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH
607
Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites
608
Theoretical studies of ionic conductivity of crosslinked chitosan membranes
609
Theoretical studies of iridium-mediated tautomerization of substituted pyridines
610
Theoretical studies of large amplitude alternating current voltammetry for a reversible surface-confined electron transfer process coupled to a pseudo first-order electrocatalytic process
611
Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3
612
Theoretical studies of macroscopic erosion mechanisms of melt layers developed on plasma facing components
613
Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
614
Theoretical studies of magnetization by ab initio path integral method
615
Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
616
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
617
Theoretical studies of molecular structure of natural products: Acromelic acid A and B
618
Theoretical studies of Na(H2O)19–21+ and K(H2O)19–21+ clusters: explaining the absence of magic peak for Na(H2O)20+
619
Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
620
Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters
621
Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands
622
Theoretical studies of Nile Red by ab initio and semiempirical methods
623
Theoretical studies of nonradiative 4f–4f multiphonon transitions in dielectric crystals containing rare earth ions
624
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]
625
Theoretical studies of organometallic conjugated systems: Prussian blue analogs
626
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
627
Theoretical studies of positron annihilation in YN and ScN
628
Theoretical studies of processes involving implanted muons
629
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
630
Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes
631
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
632
Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane
633
Theoretical studies of self-organized criticality
634
Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation Original Research Article
635
Theoretical studies of silicon carbide surfaces
636
Theoretical studies of Sm/Si(1 1 1)–n × 1 (n = 5, 7) and Sm/Si(1 1 1)–(8 × 2) structures
637
Theoretical studies of solid–solid interfaces
638
Theoretical studies of spectra properties of cyclometalated platinumII complexes with 8-hydroxyquinolines and quinolino-8-thiol ligand
639
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives
640
Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu2 + centers in ARbB4O7 (A = Li, Na, K) glasses
641
Theoretical studies of spin-polarized DLEED rotation curves: disordered CO overlayer on Pt(111)
642
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
643
Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters
644
Theoretical studies of substoichiometric CuI
645
Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters
646
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
647
Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation
648
Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide) Original Research Article
649
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
650
Theoretical studies of the decyclization /cyclization of the C6H5 radical
651
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
652
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
653
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
654
Theoretical studies of the electronic properties of poly(azovinylene)
655
Theoretical studies of the electronic spectrum of SiC+
656
Theoretical studies of the electronic spectrum of SnSe
657
Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1
658
Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene
659
Theoretical studies of the formation of quaternary ammonium mesylates
660
Theoretical studies of the formation of quaternary pyridinium mesylates
661
Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method
662
Theoretical studies of the infrared and Raman spectra of cubane
663
Theoretical studies of the interaction of butadiene with Rh and Rh2
664
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations
665
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
666
Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube
667
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M=Al, Ga) systems
668
Theoretical studies of the optical and EPR spectra for V3+ in Y2O3 crystal
669
Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2
670
Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X = Me, H, Cl)
671
Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase
672
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
673
Theoretical studies of the reduction of ethylene carbonate
674
Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes
675
Theoretical studies of the ring opening metathesis reaction of 3,3-dimethyl cyclopropene with molybdenum catalyst
676
Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
677
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
678
Theoretical studies of the spectra and two-photon absorption cross sections for porphyrin and carbaporphyrins
679
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)
680
Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
681
Theoretical studies of the structure and function of MAO (methylaluminoxane)
682
Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)
683
Theoretical studies of the structure of C2H2 adsorbed on Si(0 0 1)
684
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
685
Theoretical studies of the three-body recombination of the muonic helium ion (Heμ−)+ in gaseous helium
686
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
687
Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
688
Theoretical studies of ZEKE spectroscopy and dynamics of high Rydberg states
689
Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment
690
Theoretical studies on aminoborane oligomers
691
Theoretical studies on an unusual [Ag]+⋯[Au]−⋯[Au]−⋯[Ag]+ metallophilic pattern: Dispersive forces vs. classical coulomb forces
692
Theoretical studies on anisotropic electrical conductivity of trans-polyacetylene doped with n-type dopants
693
Theoretical studies on anisotropy of the first hyperpolarizabilities in one- and two-dimensional charge transfer molecules: Role of frequency dispersion
694
Theoretical studies on anomalous phases in model plane systems of libeh3
695
Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex
696
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes
697
Theoretical studies on band structure and optical properties of 3C–SiC by FPLAPW
698
Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation
699
Theoretical studies on carbon tubules
700
Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives
701
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
702
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
703
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
704
Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
705
Theoretical studies on di- and tetra-nuclear Ni pivalate complexes
706
Theoretical studies on DNA-binding, DNA-photocleavage and spectral properties of Co(III) complexes [Co(phen)2(L)]3+ (L = pip, hpip, hnaip)
707
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
708
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
709
Theoretical studies on electron delocalisation in selenourea
710
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
711
Theoretical studies on electronic states of Rh-C60
712
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
713
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
714
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
715
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
716
Theoretical studies on ground and excited states of the BrO4 radical
717
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
718
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
719
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
720
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
721
Theoretical studies on hyperpolarizabilities of nitroxide species. I
722
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
723
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
724
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
725
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
726
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
727
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
728
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
729
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
730
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
731
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
732
Theoretical studies on microbuckling mode of elastic memory composites
733
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
734
Theoretical studies on multifunctional catalysts with integrated adsorption sites
735
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
736
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
737
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
738
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
739
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
740
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
741
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
742
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
743
Theoretical studies on photolysis and pyrolysis of isocyanic acid
744
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
745
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
746
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
747
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
748
Theoretical studies on pyrolysis mechanism of xylopyranose
749
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
750
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
751
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
752
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
753
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
754
Theoretical studies on size-dependent properties of GanAsn clusters
755
Theoretical studies on S–N interactions in sulfonamides
756
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
757
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
758
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
759
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
760
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
761
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
762
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
763
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
764
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
765
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
766
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
767
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
768
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
769
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
770
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
771
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
772
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
773
Theoretical studies on the chloride ALE process
774
Theoretical studies on the cluster structure in the supercritical area
775
Theoretical studies on the conformations of selenamides
776
Theoretical studies on the defect structure for Mn2+ in KTaO3
777
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
778
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
779
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
780
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
781
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
782
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
783
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
784
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
785
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
786
Theoretical studies on the electronic states of BrOOCl
787
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
788
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
789
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
790
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
791
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
792
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
793
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
794
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
795
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
796
Theoretical studies on the H2O··CIF complex
797
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
798
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
799
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
800
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
801
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
802
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
803
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
804
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
805
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
806
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
807
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
808
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
809
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
810
Theoretical studies on the nature of bonding in σ-hole complexes
811
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
812
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
813
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
814
Theoretical studies on the O(3P) + H2 → OH + H reaction
815
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
816
Theoretical studies on the optical absorption in MEH-DSB oligomer
817
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
818
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
819
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
820
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
821
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
822
Theoretical studies on the protonation behavior of tropone and its metal complexes
823
Theoretical studies on the pyrolysis of thiocarbonates
824
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
825
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
826
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
827
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
828
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
829
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
830
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
831
Theoretical studies on the reactions of thymine with six methylating agents
832
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
833
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
834
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
835
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
836
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
837
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
838
Theoretical studies on the S–N interactions in sulfoximine
839
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
840
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
841
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
842
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
843
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
844
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
845
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
846
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
847
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
848
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
849
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
850
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
851
Theoretical studies on the structures and isomerization of C3N+
852
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
853
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
854
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
855
Theoretical Studies on Thiamin-Substrate Adducts
856
Theoretical studies on titanium pentafulvene complexes
857
Theoretical studies on transient pool boiling based on microlayer model
858
Theoretical studies on tunneling ionizations of ethylene and benzene in high-power lasers
859
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
860
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
861
Theoretical Study and Implementation of a Fast Transient Response Hybrid Power Supply
862
Theoretical study and performance evaluation of hydrogen production by 200 W solid oxide electrolyzer stack
863
Theoretical study and practical application of the capillary film solar distiller
864
Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
865
Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins
866
Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide
867
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures
868
Theoretical study for absorption spectra of oxyluciferin in aqueous solutions
869
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
870
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
871
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
872
Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
873
Theoretical study for photoinduced phase transition in superstructures
874
Theoretical study for regulatory property of scaffold protein on MAPK cascade: A qualitative modeling Original Research Article
875
THEORETICAL STUDY FOR THE ADSORPTION OF LINEAR PROPADECYL BENZENE SULFONATE (LAS) ON BENTONITE WHICH MODIFIED BY THREE SURFACE ACTIVE MATERIALS
876
Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics Original Research Article
877
Theoretical study in donor–acceptor carbon nanohorn-based hybrids
878
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
879
Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties
880
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
881
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
882
Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
883
Theoretical study of [n]ivyanes, n = 2–8
884
Theoretical study of [XN6]2− (X = O, S, Se, Te) systems
885
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
886
Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with NanoCuSO4
887
Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
888
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
889
Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
890
Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
891
Theoretical study of a Bénard–Marangoni problem
892
Theoretical study of a diluted Ising ferromagnet
893
Theoretical study of a finite difference scheme applied to steady-state Navier-Stokes-like equations Original Research Article
894
Theoretical study of a GaN-AlGaN high electron mobility transistor including a nonlinear polarization model
895
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70
896
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
897
Theoretical study of a new thermodynamic power cycle for thermal water pumping application and its prospects when coupled to a solar pond
898
Theoretical study of a non-adiabatic dissociative electron transfer reaction
899
Theoretical study of a novel refrigeration compressor – Part I: Design of the revolving vane (RV) compressor and its frictional losses
900
Theoretical study of a novel refrigeration compressor – Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor
901
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
902
Theoretical study of a novel solar trigeneration system based on metal hydrides
903
Theoretical study of absorption and emission spectra of the monomer of PFBT
904
Theoretical study of acetylene adsorption on armchair nanotubes
905
Theoretical study of activation CC double bond of C2H4 by in gas phase
906
Theoretical study of activation CO bond of CH3OCH3 by Ti+ in the gas phase
907
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
908
Theoretical study of addition reactions of carbene, silylene, and germylene to carbon nanotubes
909
Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface
910
Theoretical Study of Adsorption of Alprazolam on Functionalized Fullerene as a Nano Drug Carrier
911
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
912
Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)
913
Theoretical study of adsorption of SO2 on Ni(1 1 1) and Cu(1 1 1) surfaces
914
Theoretical study of adsorption of tabun on calcium oxide clusters
915
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
916
Theoretical study of adsorptive parametric pumping and temperature swing chromatography with flow reversal
917
Theoretical study of AlC3: linear or cyclic ground state?
918
Theoretical study of all-optical RZ to NRZ format conversion based on cascaded nanoporous silicon waveguides
919
Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
920
Theoretical study of amino acid precursor formation in the interstellar medium. 1. Reaction of methylenimine with hydrogen cyanide Original Research Article
921
Theoretical study of amino acid precursor formation in the interstellar medium. 2. Reaction of methylenimine with CN radical Original Research Article
922
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of ammonia and water fragments
923
Theoretical study of an amorphous chalcogenide surface
924
Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives
925
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
926
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
927
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
928
Theoretical study of application of multiple scattering of light to a dye-sensitized nanocrystalline photoelectrichemical cell
929
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3·nH2O (n=1–3)
930
Theoretical study of Ar–MCO (M = Pd, Pt)
931
Theoretical study of aromaticity in inorganic tetramer clusters
932
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
933
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
934
Theoretical study of bending and symmetric stretching vibrational levels of the lowest five quintet and two triplet states of FeH2
935
Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial
936
Theoretical study of beryllium structures analogous to crown ethers
937
Theoretical Study of Bonds length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs
938
Theoretical study of borazine and its derivatives
939
Theoretical study of breaking and slipping processes for HMX/graphite interface
940
Theoretical study of C1Π–X1Σ+ transition of InCl
941
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
942
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+
943
Theoretical study of carotene as a molecular wire
944
Theoretical study of cation–π interactions of the metal complex cation, [Co(NH3)6]3+, with ethylene and acetylene Original Research Article
945
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
946
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
947
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
948
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
949
Theoretical study of charge transportation in dye-sensitized nanocrystalline TiO2 electrodes
950
Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states
951
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
952
Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?
953
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
954
Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect
955
Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide
956
Theoretical study of cisplatin adsorption on silica
957
Theoretical study of classical acetylcholinesterase inhibitors
958
Theoretical study of ClH2− electron detachment spectroscopy revisited
959
Theoretical study of CO adsorption and oxidation on Au3–5 clusters supported on silico-aluminophospates
960
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
961
Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
962
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
963
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
964
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n = 1–9)
965
Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni3Al(1 1 1) surfaces
966
Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts
967
Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
968
Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
969
THEORETICAL STUDY OF CONCERTED DIELS-ALDER REACTIONS BETWEEN DIMETHYL 1,2,4,5-TETRAZINE-3,6-DICARBOXYLATE AND DIENOPHILES
970
Theoretical study of conductance in stretched monatomic nanowires
971
Theoretical study of conformation and dynamic behaviour of [3.3]orthocyclophane and heterocyclic analogues
972
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
973
Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system
974
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
975
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
976
Theoretical study of conjugate heat transfer effects on temperature profiles in parallel flow with embedded heat sources
977
Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal
978
Theoretical Study of Convective Heat Transfer in Ternary Nanofluid Flowing past a Stretching Sheet
979
Theoretical study of convergent ultrasound hyperthermia for treating bone tumors
980
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
981
Theoretical study of Cs adsorption on GaN(0 0 0 1) surface
982
Theoretical study of CuxAg1−xI alloys Original Research Article
983
Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions
984
Theoretical study of cyclic radicals NOx (x = 2–6) Original Research Article
985
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
986
Theoretical study of cytosine–Mg complex
987
Theoretical study of dangling-bond wires on the H-terminated Si surface
988
Theoretical study of decomposition pathways for HArF and HKrF
989
Theoretical study of defect structures in pure and titanium-doped alumina
990
Theoretical study of defects of BN nanotubes: A molecular-mechanics study
991
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
992
Theoretical study of DI diesel engine performance and pollutant emissions using comparable air-side and fuel-side oxygen addition
993
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
994
Theoretical study of dielectrically coated metallic nanowires
995
Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and Aromaticity
996
Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds
997
Theoretical study of diffusional release of a dispersed solute from a hollow cylindrical polymeric matrix
998
Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
999
Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states
1000
Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
