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1
Theoretical investigation on charge transport parameters of two novel heterotetracenes as ambipolar organic semiconductors
2
Theoretical investigation on CO2 absorption into DEAB solution using hollow fiber membrane contactors
3
Theoretical investigation on compressibility, electronic and thermodynamic properties of single crystal PtAs2 under high pressure
4
Theoretical investigation on degradation behaviors of spectral properties of thermal control coatings induced by charged particles
5
Theoretical investigation on different effects of nitrogen and boron substitutional impurities on the structures and field emission properties for carbon nanotubes
6
Theoretical investigation on electronic properties of topological materials: Mِbius nanographite and conjugated polymers
7
Theoretical investigation on electronic structure and mechanical properties of cubic crystallographic structures with point defects in Al-based alloys
8
Theoretical investigation on H2 elimination reactions of germylenoid H2GeLiF with RH (R = F, OH, and NH2)
9
Theoretical Investigation on Inclusion Complex of (s)-2-Isopropyl-1-(o-nitrophenyl) Sulfonyl) Aziridine with β-Cyclodextrin
10
Theoretical investigation on intramolecular electron transfer in polypeptides
11
Theoretical investigation on mechanisms and kinetics of the reactions of Cl atom with CH3OOH and CH3CH2OOH
12
Theoretical investigation on nevirapine and HIV-1 reverse transcriptase binding site interaction, based on ONIOM method
13
Theoretical investigation on organolanthanide guanidinate complexes
14
Theoretical investigation on photochromic diarylethene: A short review
15
Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution
16
Theoretical investigation on possible mechanisms on regioselective formation of (η3-siloxyallyl)tungsten complexes
17
Theoretical investigation on proton transfer mechanism of hydrated melamine
18
Theoretical investigation on proton-induced intramolecular charge transfer of a D-π-A dye for a pH molecular switch
19
Theoretical investigation on pyrolysis mechanism of glycerol
20
Theoretical investigation on quinoline-based platinum (II) complexes as efficient singlet oxygen photosensitizers in photodynamic therapy
21
Theoretical investigation on r.f. current drive in reversed-field pinch plasma
22
Theoretical investigation on second-order nonlinear optical properties of (dicyanomethylene)-pyran derivatives
23
Theoretical investigation on spin-polarized junctions with 4-valued conductances: application to carbon nanotube encapsulating magnetic atoms
24
Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n ⩽ 25)
25
Theoretical investigation on structural stability of InN thin films on 3C–SiC(0 0 1)
26
Theoretical investigation on structures and isomerizations of the aluminum chlorogermylenoid H2GeClAlCl2
27
Theoretical investigation on sum-frequency vibrational spectroscopy off electronic resonance for limonene chiral liquids: The second-order Herzberg–Teller effect
28
Theoretical investigation on temperature and pressure dependence of structural stability of InP thin layers grown on InP(111)A surface
29
Theoretical investigation on the 1H and 13C chemical shifts of TRODAT-1 compound with density functional theory and Hartree-Fock computational methods
30
Theoretical investigation on the absorption enhancement of the crystalline silicon solar cells by pyramid texture coated with SiNx:H layer
31
Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study
32
Theoretical Investigation on the Antitumor Drug: ThioTEPA and its Interaction with Sdonor Biomolecules and DNA Purine Bases
33
Theoretical investigation on the aromaticity of mono-substituted benzene derivatives by using cyclic reference
34
Theoretical investigation on the bond dissociation enthalpies of phenolic compounds extracted from Artocarpus altilis using ONIOM(ROB3LYP/6-311++G(2df,2p):PM6) method
35
Theoretical investigation on the cylinder-shaped N66 cage
36
Theoretical investigation on the cylinder-shaped N84 cage
37
Theoretical investigation on the dimple occurrence in the thermal EHL of simple sliding steel–glass circular contacts
38
Theoretical investigation on the dynamic performance of CMUT for design optimization
39
Theoretical investigation on the effects of π-conjugation attenuation of poly(p-phenylenevinylene) polymers upon incorporating 2,2′-bipyridines
40
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
41
Theoretical investigation on the electronic and charge transport characteristics of push–pull molecules for organic photovoltaic cells
42
Theoretical investigation on the electronic and optical properties of diarylfluorene-based π-stacked molecules as supramolecular semiconductors
43
Theoretical investigation on the electronic states localized at grain boundaries in semiconductors
44
Theoretical investigation on the electronic structures and phosphorescent properties of a series of Ir(III) complexes with the diphenyl(1-naphthyl)phosphine ancillary ligand
45
Theoretical investigation on the electronic structures and phosphorescent properties of seven iridium(III) complexes with the different substituted 2-phenylpyridinato ancillary ligand
46
Theoretical investigation on the encapsulation of atomic hydrogen into heterofullerene nanocages
47
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
48
Theoretical investigation on the first hyperpolarizability of push–pull polyenes containing non-aromatic cyclic olefines
49
Theoretical investigation on the ground- and excited-state properties of novel octupolar oligothiophene-functionalized truxenes and dipolar analogs
50
Theoretical investigation on the interactions between borazine and first-row hydrides
51
Theoretical investigation on the liquid junction potential in a slit-like microchannel
52
Theoretical investigation on the magnetic and electronic properties of La2NiIrO6
53
Theoretical investigation on the magnetocaloric effect in MnAs using a microscopic model to describe the magnetic and thermal hysteresis
54
Theoretical investigation on the mechanism and kinetics of OH radical with m-xylene
55
Theoretical investigation on the mechanism of surface temperature non-uniformity formation in spray cooling
56
Theoretical investigation on the mechanisms of transfer hydrogenation of ketones catalyzed by iridium complexes
57
Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study
58
Theoretical investigation on the molecular structure, Infrared, Raman and NMR spectra of para-halogen benzenesulfonamides, 4-X-C6H4SO2NH2 (X = Cl, Br or F)
59
Theoretical investigation on the oligothienoacenes under the influence of external electric field Original Research Article
60
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
61
Theoretical investigation on the one- and two-photon absorption properties of multi-branched oligomers with truxenone center and fluorene branches
62
Theoretical investigation on the performance prediction of solar still
63
Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices
64
Theoretical investigation on the polarizability and second hyperpolarizability of polysilole
65
Theoretical investigation on the polyaddition of A2 and CB2 monomers with non-equal reactivity
66
Theoretical investigation on the potential energy surface for the reactions of B, Al and Ga with NO Original Research Article
67
Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether
68
Theoretical investigation on the Pt(ІІ)-catalyzed tandem migration reactions of propargylic carboxylates
69
Theoretical investigation on the reaction mechanism of aryl alcohols and p-Toluenesulfonylmethyl isocyanide catalyzed by InCl3
70
Theoretical investigation on the reaction of adhesion unit dopa in mussel with electrolyzing seawater
71
Theoretical investigation on the reaction of ionized water with ethylene
72
Theoretical investigation on the reaction of N2O and CO catalyzed by PtO+
73
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
74
Theoretical investigation on the regioselectivity of Ni(COD)2-catalyzed [2 + 2 + 2] cycloaddition of unsymmetric diynes and CO2
75
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
76
Theoretical investigation on the saturated hydrides of F5F7–C60 with in-out isomerism
77
Theoretical investigation on the Schelling’s critical neighborhood demand
78
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
79
Theoretical investigation on the structural stability of GaAs nanowires with two different types of facets
80
Theoretical investigation on the structural stability of GaP nanowires with image facets
81
Theoretical investigation on the structure and electronic properties of barium titanate
82
Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species
83
Theoretical investigation on the structures of silicon and carbon hetero clusters
84
Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials
85
Theoretical investigation on the use of high permittivity materials in microstrip aperture stacked patch antennas
86
Theoretical investigation on the vibrational and electronic spectra of three isomeric forms of dicobalt octacarbonyl
87
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission
88
Theoretical investigation on the white-light emission from a single-polymer system with simultaneous blue and orange emission (Part II)
89
Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives
90
Theoretical investigation on wireless vibration control of thin beams using photostrictive actuators
91
Theoretical Investigation to Corrosion Inhibition Efficiency of Some Chloroquine Derivatives Using Density Functional Theory
92
Theoretical investigations for surface plasmon resonance based optical fiber tip sensor
93
Theoretical investigations for zinc blende–wurtzite polytypism in GaAs layers at Au/GaAs(1 1 1) interfaces
94
Theoretical Investigations into the Structural and Electronic Influences on the Hydrogen Bonding in Doped Polyaniline
95
Theoretical investigations of 13C chemical shifts in glucose, cellobiose, and native cellulose by quantum chemistry calculations
96
Theoretical investigations of a novel microfluidic cooling/warming system for cell vitrification cryopreservation
97
Theoretical investigations of adatom adsorptions on the As-stabilized GaAs(1 1 1)A surface
98
Theoretical investigations of adatom behavior on non-planar surfaces with GaAs(n 1 1)A
99
Theoretical investigations of adsorption of fluorine atoms on the Si(001) surface
100
Theoretical investigations of elastic and thermodynamic properties of hexagonal Re3N
101
Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices
102
Theoretical investigations of EPR g factors for Ce3+ ion at monoclinic Cs site in YAlO3 crystal
103
Theoretical investigations of EPR parameters and local structure of single erbium center in hexagonal GaN layers
104
Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra
105
Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier
106
Theoretical investigations of nanopatterning on the Au(1 1 1) surface
107
Theoretical investigations of NiTiSn and CoVSn compounds Review Article
108
Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system
109
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
110
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
111
Theoretical investigations of nonlinear loads on gear teeth in single gear transmission
112
Theoretical investigations of nuclear quantum effect on molecular magnetic properties based on multi-component density functional theory
113
Theoretical investigations of oligo(phenylene ethylene) molecular wire: Effects from substituents and external electric field
114
Theoretical investigations of optical properties of l-arginine trifluoroacetate crystal
115
Theoretical investigations of physical properties of AlxScyB1−x−yN quaternary alloys
116
Theoretical investigations of Pt3X (X = Al, Sc, Hf, Zr) ground state
117
Theoretical investigations of spectroscopy and excited state dynamics of adenine
118
Theoretical investigations of spin–orbit coupling and kinetics in reaction NO2 with CO catalyzed by gas phase bare Ir+
119
Theoretical investigations of stable growth sites on GaAs(001) surfaces
120
Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2
121
Theoretical investigations of substitution site and local structure distortion for tetragonal Cr2+ ion in AgGaSe2:Cr2+ compound
122
Theoretical investigations of the C–H⋯N interactions and molecular electrostatic potentials: aza derivatives of cubane
123
Theoretical investigations of the charge transfer characteristics in dichlorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc)
124
Theoretical investigations of the chromatographic separation of interacting enantiomers
125
Theoretical investigations of the electronic and magnetic structures for the [CoCl4]2− cluster in Cs3CoCl5 crystal
126
Theoretical investigations of the electronic and optical properties of wurtzite and metastable rock-salt ZnO
127
Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxypyridinones Original Research Article
128
Theoretical investigations of the gas-phase pre-reactive complexes of oxirane with HF, HCl, F2 and ClF
129
Theoretical investigations of the influence of phosphine ligands on the structure of the compounds [Cu12S6(PR3)8]
130
Theoretical investigations of the interaction of silver trimer with ethylene molecule
131
Theoretical investigations of the Jahn–Teller distortions for V3+ and Cr4+ in α-Al2O3
132
Theoretical investigations of the physical properties of tetragonal CaSiO3 perovskite
133
Theoretical investigations of the physical properties of zircon-type YVO4
134
Theoretical investigations of the proton transfer reaction in hydrogen-bonded complexes of cytosine with HNO
135
Theoretical investigations of the structures and properties of molybdenum-based sulfide catalysts Review Article
136
Theoretical investigations of the UV spectra of coumarin derivatives
137
Theoretical investigations of the γ-gauche effect on the 13C chemical shifts produced by oxygen atoms at the γ position by quantum chemistry calculations
138
Theoretical investigations of transport through a Kondo dot with a side-coupled noninteracting quantum-dot array
139
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
140
Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules
141
Theoretical investigations of β-trimethylsilyl-substituted iminium ions
142
Theoretical investigations on CH2CH–CH2OH on the Si(1 0 0)-2 × 1 and Ge(1 0 0)-2 × 1 surfaces
143
Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives
144
Theoretical investigations on kinetics, mechanism and thermochemistry of the gas phase reactions of CHF2OCF2CHF2 with OH radicals
145
Theoretical investigations on maleimide and its indolyl derivatives: Rational drug design approach for PKCβII inhibitors
146
Theoretical investigations on molecular structure, NBO, HOMO-LUMO and MEP analysis of two crystal structures of N-(2-benzoyl-phenyl) oxalyl: A DFT study
147
Theoretical investigations on multiple-reflection and Rayleigh absorption–emission–scattering effects in laser drilling
148
Theoretical investigations on R(O)nS–NO (n=0,1,2) systems
149
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
150
Theoretical investigations on structural, electronic, and magnetic properties of TM2Np2 (Np = Naphthalene, TM = Sc–Ni) sandwich clusters
151
Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li+–(diglyme) conformers
152
Theoretical investigations on the 3d94p−3d10 spectrum of CuII
153
Theoretical investigations on the electronic and optical characteristics of fused-ring homopolymers: Comparison of oligomer method and PBC−DFT method
154
Theoretical investigations on the formation of wurtzite segments in group III–V semiconductor nanowires
155
Theoretical investigations on the functionalization of carbon nanotubes Review Article
156
Theoretical investigations on the high light yield of the LuI3:Ce scintillator
157
Theoretical investigations on the kinetics of p-cymene + OH reaction
158
Theoretical investigations on the mechanism of chalcogens exchange reaction between P(V) and P(III) compounds
159
Theoretical investigations on the modified integer round-up property for the one-dimensional cutting stock problem
160
Theoretical investigations on the modulation of the polymer electronic and optical properties by introduction of phenoxazine
161
Theoretical investigations on the orientational dependence of electron transport through porphyrin molecular wire
162
Theoretical investigations on the performance of an externally adjustable fluid-film bearing including misalignment and turbulence effects
163
Theoretical investigations on the potential-induced formation of Pt-oxide surfaces
164
Theoretical investigations on the reaction kinetics of CH3OCl/CD3OCl with chloride ion
165
Theoretical Investigations on the Separation of Medetomidine Enantiomers
166
Theoretical investigations on the SO2 + HO2 reaction and the SO2–HO2 radical complex
167
Theoretical investigations on the structural, lattice dynamical and thermodynamic properties of XC (X=Si, Ge, Sn)
168
Theoretical investigations on the structure and relative stabilities of the tautomeric forms of 6-amino-5-nitrosouracil and violuric acid derivatives (PM3-COSMO calculation)
169
Theoretical investigations on the vibronic coupling between the electronic states S0 and S1 of formic acid including the photodissociation at 248 nm
170
Theoretical investigations on the vibronic coupling effect and NBO Studies of Stability on the GeX2 (X=F, Cl, and Br) molecules
171
Theoretical Investigations on Thermal Light Emission From Metallic Carbon Nanotubes
172
Theoretical Investigations on Thiadiazole Derivatives as Corrosion Inhibitors on Mild Steel
173
Theoretical investigations on two-phase flow instability in parallel multichannel system
174
Theoretical investigations on ZnCdO2 and ZnMgO2 alloys: A first principle study
175
Theoretical invetigation of the role of choriocapillari blood flow in treatment of ubfoveal choroidal neovacularization aociated with age-related macular degeneration
176
Theoretical isochrones for the (delta)a photometric system
177
Theoretical Issues and Methodological Implications in Researching Visual Search Behaviours: A Preliminary Study Comparing the Cognitive and Ecologic Paradigms
178
Theoretical issues in cost-effectiveness analysis
179
Theoretical Issues in the Calculation of the Electrical Resistivity of Plasmas
180
Theoretical Issues on LTI Systems That Preserve Signal Richness
181
Theoretical justification of approximate norm minimization method for intelligent digital redesign
182
Theoretical justification of the central area indices and the central interval indices
183
Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine
184
Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
185
Theoretical kinetic study of the unimolecular decomposition of 2-bromopropene
186
Theoretical L X-ray emission probabilities in the decay of 241Am
187
Theoretical L X-ray emission probabilities in the decay of 241Am
188
Theoretical LEED parameters for the zinc-blende GaN (110) surface
189
Theoretical LEED parameters for the zinc-blende GaN (110) surface
190
Theoretical levels of control as a function of mean temperature and spray efficacy in the aerial spraying of tsetse fly
191
Theoretical limits of thermoelectric power generation from exhaust gases
192
Theoretical Maximal Flow of the Left Ventricle is Sensitive to Change in Ventricular Afterload
193
Theoretical mean wave resistance of precursor solition generation in two-layer flow
194
Theoretical means for searching bimetallic alloys as anode electrocatalysts for direct liquid-feed fuel cells
195
Theoretical Measurement Uncertainty of White-Light Interferometry on Rough Surfaces
196
Theoretical mechanisms and kinetics of the hydrogen abstraction reaction of acetone by chlorine radical
197
Theoretical mechanisms of the superoxide radical anion catalyzed by the nickel superoxide dismutase
198
Theoretical mechanistic study of OH-initiated atmospheric oxidation reaction of allyl alcohol in the presence of O2 and NO
199
Theoretical method for non-crystalline growth
200
Theoretical methods for the relativistic atomic many-body problem
201
Theoretical Methods of Potential Use for Studies of Inorganic Reaction Mechanisms
202
THEORETICAL MINIMUM COST COMBINATION OF DEPTH AND SPACING FOR SUBSURFACE DRAINS UNDER RADIAL FLOW CONDITIONS
203
Theoretical Misconceptions and Misuse of Statistics: A Critique of Khodadady and Hashemi (2011) and Some General Remarks on Cronbachʹʹs Alpha
204
Theoretical model and experimental analysis of a high pressure PEM water electrolyser for hydrogen production
205
Theoretical model and experimental diagnostics of nonlinear electrostatic structures in space plasma Original Research Article
206
Theoretical model and experimental study of red blood cell (RBC) deformation in microchannels
207
Theoretical model and investigation of concrete filled steel tube columns under axial force–torsion combined action
208
Theoretical Model Development for Agricultural Extension in Iran’s Resistive Economy
209
Theoretical model for annular flow condensation in rectangular micro-channels
210
Theoretical model for calculation of thermal diffusion factors in diluted binary melts
211
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
212
Theoretical model for electron emission from the coating-layer on the ferroelectric disk
213
Theoretical model for evaluation of variable frequency drive for cooling water pumps in sea water based once through condenser cooling water systems
214
Theoretical model for fast bubble growth in small channels with reference to startup of capillary pumped loops used in spacecraft thermal management systems
215
Theoretical Model for Fiber-Reinforced Polymer-Confined Concrete
216
Theoretical model for moisture adsorption on ionic liquids: A modified Brunauer–Emmet–Teller isotherm approach
217
Theoretical model for oxidative activation of the O–H bond to platinum(0) complexes
218
Theoretical model for slender FRP-confined circular RC columns
219
Theoretical model for the evolution of the linguistic diversity
220
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
221
Theoretical Model for the Stereoselectivity and Solvent Dependence of an Enantioselective Amine N-acetylation
222
Theoretical model for the structural phase transition in polymerized KC60
223
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
224
Theoretical model for the transverse interference pattern of GRIN optical fiber using a laser sheet of light
225
Theoretical model for ultra fast dynamics of vibronic couplings in conjugated polymers
226
Theoretical model of a drying system including turbulence aspects Original Research Article
227
Theoretical model of a new fishery under a simple quota management system
228
Theoretical model of a new fishery under a simple quota management system
229
Theoretical model of air curtain with serials-parallel fans and experimental study
230
Theoretical model of antifreeze protein–ice adsorption: Binding of large ligands to a two-dimensional homogeneous lattice
231
Theoretical model of ball joint squeak
232
Theoretical model of crack branching in magnetoelectric thermoelastic materials
233
Theoretical model of cylindrical Langmuir probe for low-pressure electronegative discharges Original Research Article
234
Theoretical model of effective stress coefficient for rock/soil-like porous materials
235
THEORETICAL MODEL OF ELECTROMAGNETIC SCATTERING FROM 3D MULTI-LAYER DIELECTRIC MEDIA WITH SLIGHTLY ROUGH SURFACES
236
Theoretical model of electrostatic precipitator performance for collecting polydisperse particles
237
Theoretical model of heat balance in pigs
238
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
239
Theoretical model of laminar flow in a channel or tube under ocean conditions
240
Theoretical model of liquid aerosol particles deformation and shattering by high intensive laser radiation
241
Theoretical model of piezoelectric fibre pull-out
242
Theoretical model of reticulocyte to erythrocyte shape transformation
243
Theoretical model of steady-state magnetic reconnection in collisionless incompressible plasma based on the Grad–Shafranov equation solution Original Research Article
244
Theoretical Model of Steel Continuous Casting Technology Original Research Article
245
Theoretical model of thalassemic erythrocyte shape transformation
246
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
247
Theoretical model of the abiotic component of soil 13CO2 tracer efflux in 13C pulse-labeling experiments on plant–soil systems
248
Theoretical model of the Bergeron–Findeisen mechanism of ice crystal growth in clouds
249
Theoretical model of the determination of the deformation rates of RC beams
250
Theoretical model of the grasp with vacuum gripper
251
Theoretical model of the interfacial reactions between solid iron and liquid zinc-aluminium alloy
252
Theoretical Model of the Polarization Properties of the Retinal Nerve Fiber Layer in Reflection
253
Theoretical model of the porosity of copolymer membranes
254
Theoretical model of the transformation superplastic diffusion bonding of eutectoid steel
255
Theoretical model of treatment strategies for clear cell carcinoma of the ovary: Focus on perspectives
256
Theoretical model on interface failure mechanism of reinforced concrete continuous beam strengthened by FRP
257
Theoretical model on the formation possibility of secondary organic aerosol from OH initialed oxidation reaction of styrene in the presence of O2/NO
258
Theoretical model on the heat and mass transfer in silica gel packed beds during the regeneration assisted by high-intensity ultrasound
259
Theoretical model to calculate steady-state and transient ampacity and temperature in buried cables
260
Theoretical model to determine the effects of geometrical factors on the resorption of calcium phosphate bone substitutes
261
Theoretical model with experimental validation of a regenerative blower for hydrogen recirculation in a PEM fuel cell system
262
Theoretical modeling and characteristic analysis of moving-train induced ground vibrations
263
Theoretical modeling and experimental analysis of direct contact membrane distillation
264
Theoretical modeling and experimental studies on biodiesel-fueled engine
265
Theoretical modeling and numerical solutions of some standard thermoluminescence detector crystals
266
Theoretical modeling and properties of class DIII topological superconductors
267
THEORETICAL MODELING AND SIMULATION OF PHASE–LOCKED LOOP (PLL) FOR CLOCK DATA RECOVERY (CDR)
268
Theoretical modeling and simulations of perovskite ferroelectrics: From phenomenological approaches to ab initio
269
THEORETICAL MODELING FOR FRETTING WEAR
270
Theoretical modeling framework for an unsaturated freezing soil
271
Theoretical modeling of a compound-drop spray in premixed flames
272
Theoretical modeling of air electrode operating in SOFC mode and SOEC mode: The effects of microstructure and thickness
273
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
274
Theoretical Modeling of Central Air-Jet Pump Performance for Pneumatic Transportation of Bulk Solids
275
Theoretical modeling of coexisting tetragonal and rhombohedral heterophase polydomain structures in lead zirconate titanate ferroelectric films near the morphotropic phase boundary Original Research Article
276
Theoretical modeling of crack arrest by inserting interference fit fasteners
277
Theoretical modeling of dark current and photo-response for quantum well and quantum dot infrared detectors
278
Theoretical modeling of defect segregation and space-charge formation in the BaZrO3 (210)[001] tilt grain boundary
279
Theoretical Modeling of Effective Components on Biophilic Design of Spaces between Residential Complexes
280
Theoretical modeling of electrode impedance for an oxygen ion conductor and metallic electrode system based on the interfacial conductivity theory
281
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
282
Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method
283
Theoretical modeling of energy balance in electroerosion
284
Theoretical modeling of excitation and de-excitation processes of Er in SiO2 with Si nanocrystals
285
Theoretical modeling of fluid flow in cellular biological media: An overview
286
Theoretical Modeling of Gravity Segregation in WAG Improved Oil Recovery for Tilted Reservoirs
287
Theoretical modeling of guided wave propagation in a sandwich plate subjected to transient surface excitations
288
Theoretical modeling of influence of the structural disorder on the charge carrier mobility in triphenylene stacks
289
Theoretical modeling of infrared spectra of benzoic acid and its deuterated derivative
290
THEORETICAL MODELING OF IONIC SURFACTANT ADSORPTION ON MINERAL OXIDE SURFACES
291
Theoretical Modeling of Long-Time Drug Release from Nitrosalicyl-Imine-Chitosan Hydrogels through Multifractal Logistic Type Laws
292
Theoretical Modeling of Mechanical Resistance and Stability and Related Characteristics of Polymeric Systems with Branching/Cross-Linking
293
Theoretical modeling of metal–hydrogen interactions in Pd clusters
294
Theoretical modeling of metal–hydrogen interactions in Pd clusters
295
Theoretical modeling of molar volume and thermal expansion
296
Theoretical modeling of molar volume and thermal expansion Original Research Article
297
Theoretical modeling of monazite growth in a low-Ca metapelite
298
Theoretical Modeling of Multi-Sleeve Monopole Antennas
299
Theoretical Modeling of Obliquely Crossed Photothermal Deflection for Thermal Conductivity Measurements of Thin Films
300
Theoretical modeling of photocatalytic active species on illuminated TiO2
301
Theoretical Modeling of Pseudo Hydrostatic Force in Solid-Liquid Pipe Flow with Two Layers
302
Theoretical modeling of sliding vane compressor with leakage
303
Theoretical modeling of stream potholes based upon empirical observations from the Orange River, Republic of South Africa
304
Theoretical modeling of the effects of shock duration, frequency, and strength on the degree of electroporation
305
Theoretical modeling of the electronic spectra of poly(p-phenylene vinylene)
306
Theoretical modeling of the formation of chiral molecular patterns in self-assembled overlayers
307
Theoretical Modeling of the Ground State Intramolecular Proton Transfer in Cytosine: DFT Level Study
308
Theoretical Modeling of the Impact of Political Ties on China’s Economic Expansion
309
Theoretical modeling of the interaction of water with poly-p-phenylene vinylene
310
Theoretical modeling of the square-planar to tetrahedral isomerization of bis-chelate nickel(II) complexes
311
Theoretical modeling of thermally activated luminescence quenching through charge transfer states in lanthanide complexes
312
Theoretical modeling of TiO2/TCO interfacial effect on dye-sensitized solar cell performance
313
Theoretical modelling and effectiveness study of rail vibration absorber for noise control
314
Theoretical modelling of bowing in cracked marble slabs under cyclic thermal loading
315
Theoretical modelling of cis -vacant and trans -vacant configurations in the octahedral sheet of illites and smectites
316
Theoretical modelling of cutting forces in helical end milling with cutter runout
317
Theoretical modelling of cutting forces in helical end milling with cutter runout
318
Theoretical modelling of cutting forces in helical end milling with cutter runout
319
Theoretical modelling of ductile damage in duplex stainless steels – Comparison between two micro-mechanical elasto-plastic approaches
320
Theoretical modelling of electrokinetic flow in microchannel networks
321
Theoretical modelling of gas flow and filtering of particulates in cracks in containment barriers, and comparison with other theoretical and empirical studies
322
Theoretical modelling of iron nitriding coupled with a nanocrystallisation treatment. Application to numerical predictions for ferritic stainless steels
323
Theoretical Modelling of Metallurgical Defect Closing-Up Processes During Forming a Forging Original Research Article
324
Theoretical modelling of momentum transfer function of bi-disperse porous media
325
Theoretical modelling of scanning tunnelling microscopy, scanning tunnelling spectroscopy and atomic force microscopy
326
Theoretical modelling of self assembly of zwitterionic surfactants at the silica/water interface
327
Theoretical modelling of the effect of plasticity on reverse transformation in superelastic shape memory alloys
328
Theoretical modelling of the epoxidation of vinylallenes to give cyclopentenones
329
Theoretical modelling of X-ray fluorescence signals for different lunar compositions and dependence on solar activity Original Research Article
330
Theoretical modelling, analysis and validation of the shaft motion and dynamic forces during rotor–stator contact
331
Theoretical models and analytic expressions for buildup time of pulsed confocal unstable optical parametric oscillators with uniform or Gaussian reflectivity mirrors
332
Theoretical models and experimental results on the temperature dependence of polyfluorene solar cells
333
Theoretical models for description of the gas-solid surface vibrational interactions
334
Theoretical models for determination of weight percent of PHCS-g-PLLA copolymer using experimental data
335
Theoretical models for effective electrical and electrochemical properties of nano-particle infiltrated electrode of solid oxide fuel cell
336
Theoretical Models for Fluid Bed Drying of Cut Vegetables
337
Theoretical models for prediction of mechanical behaviour of the PP/EPDM nanocomposites fabricated by friction stir process
338
Theoretical models for single-molecule DNA and RNA experiments: from elasticity to unzipping
339
Theoretical models for supercritical fluid extraction
340
Theoretical models for the description of the IR frequency shifts of carbon monoxide interacting with silanol groups
341
Theoretical models for void coalescence in porous ductile solids. I. Coalescence “in layers”
342
Theoretical models for void coalescence in porous ductile solids. II. Coalescence “in columns”
343
Theoretical models of dark energy
344
Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site
345
Theoretical models of ferromagnetic III–V semiconductors
346
Theoretical models of health behavior and workplace self-protective behavior
347
Theoretical models of localized electrostatic structures in the auroral magnetosphere Original Research Article
348
Theoretical models of possible compact nucleosome structures Original Research Article
349
Theoretical models of sales promotions: Contributions, limitations, and a future research agenda
350
Theoretical models of sorption kinetics including a surface reaction mechanism: A review
351
Theoretical Models of the Antecedents and Consequences of Organizational, Workgroup, and Professional Esprit De Corps
352
Theoretical Models of the Halo Occupation Distribution: Separating Central and Satellite Galaxies
353
Theoretical models of ZnS nanoclusters and nanotubes: First-principles calculations
354
Theoretical models to evaluate hazard due to organochlorine compounds (OCs) in Mediterranean striped dolphin (Stenella coeruleoalba)
355
Theoretical models to predict the flexural failure of reinforced concrete beams under blast loads
356
Theoretical molecular Auger spectra with electron population analysis
357
Theoretical molecular structures for weakly bound complexes HX⋯·SO3 (X=F, Cl, Br): ab initio and DFT calculations
358
Theoretical morphology of tetrapod skull networks
359
Theoretical motivations for Equivalence Principle tests Original Research Article
360
Theoretical natural frequencies and mode shapes for thin and thick curved pipes and toroidal shells
361
Theoretical NMR study of the hydrogen bond and CH-π interactions in FH…Pyridine┴X-benzene complexes
362
Theoretical observations of π-systems as sodium bond donors
363
Theoretical optical gain in InGaN quantum wells
364
Theoretical optical gain in InGaN quantum wells
365
Theoretical optimisation of the side-wall of micropillar array columns using computational fluid dynamics
366
Theoretical optimization of Irinotecan-based anticancer strategies in the case of drug-induced efflux
367
Theoretical optimizations of acoustic wave gas sensors with high conductivity sensitivities
368
Theoretical oscillator strengths, transition probabilities, and radiative lifetimes of levels in Pb V
369
Theoretical overview of jet quenching
370
Theoretical Overview of Quark Gluon Plasma
371
Theoretical oxygen potential change of quaternary solid solution, Ay2+Bz3+U1−y−zO2+x, by configurational entropy calculation
372
Theoretical oxygen requirement for coal combustion: relationship with its calorific value
373
Theoretical particle physics
374
Theoretical performance analysis of doped optical fibers based on pseudo parameters
375
Theoretical performance analysis of electrochromic radiators for space suit thermal control Original Research Article
376
Theoretical performance analysis of ethanol-fuelled solid oxide fuel cells with different electrolytes
377
Theoretical performance analysis of mirroring World Wide Web sites
378
Theoretical performance analysis of the multi-stage gas-solid fluidized bed air preheater
379
Theoretical performance of genetic pattern classifier
380
Theoretical performance of HCFC123 as an alternative to CFC11
381
Theoretical performances of various refrigerant–absorbent pairs in a vapor-absorption refrigeration cycle by the use of equations of state
382
Theoretical perspective of alcohol decomposition and synthesis from CO2 hydrogenation
383
Theoretical perspective on the nucleon strange magnetic form factor Original Research Article
384
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
385
Theoretical perspectives for enhancing biological diversity in forest ecosystems in Europe
386
Theoretical perspectives of trade-off analysis using DEA
387
Theoretical Perspectives on Groupthink: A Twenty-Fifth Anniversary Appraisal
388
Theoretical Perspectives on Labor and Colonialism: Reconsidering the California Missions
389
Theoretical perspectives on learning in an informal setting
390
Theoretical perspectives on suicide in gay men with AIDS
391
Theoretical perspectives on the coordination of supply chains
392
Theoretical perspectives on the coordination of supply chains
393
Theoretical phase diagram calculation and membrane morphology evaluation for water/solvent/polyethersulfone systems
394
Theoretical photoabsorption spectra of Arn+ clusters
395
Theoretical photoabsorption spectrum of Ar3+
396
Theoretical photoemission and X-ray emission spectra of nickel and cobalt disilicide films
397
Theoretical picture of the dynamics of the autoionization event in He(23S)H2 Penning ionization: collision energy dependence Original Research Article
398
Theoretical pKa prediction of O-phosphoserine in aqueous solution
399
Theoretical poroelasticity—a new approach
400
Theoretical possibilities of InxGa1−xN tandem PV structures
401
Theoretical precisions for sciamachy limb retrieval Original Research Article
402
Theoretical prediction and crashworthiness optimization of multi-cell triangular tubes
403
Theoretical prediction and experimental verification of low loading of platinum on titanium carbide as low-cost and stable electrocatalysts
404
Theoretical prediction and experimental verification of temperature distribution in FGM cylindrical plates subjected to thermal shock
405
Theoretical prediction and FEM analysis of superplastic forming of AA7475 aluminum alloy in a hemispherical die
406
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
407
Theoretical prediction for several important equilibrium Ge isotope fractionation factors and geological implications
408
Theoretical prediction of a carrier gas effect under nucleation in thermal diffusion chambers Original Research Article
409
Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials
410
Theoretical prediction of a surface-induced spin-reorientation phase transition in BaFe12O19 nanocrystals
411
Theoretical prediction of Al(OH)3 nanotubes and their properties
412
Theoretical prediction of atomic volume for liquid metals based on the hard sphere model combined with NFE theory
413
Theoretical prediction of binding modes and hot sequences for allopsoralen–DNA interaction
414
Theoretical prediction of bulk glass forming ability (BGFA) of Ti–Cu based multicomponent alloys
415
Theoretical prediction of creep flux in aeolian sand transport
416
Theoretical prediction of dynamic composite material properties for hypervelocity impact simulations
417
Theoretical prediction of ELNES/XANES and chemical bondings of AlN polytypes
418
Theoretical prediction of emulsion color
419
Theoretical prediction of ferrimagnetism in Mn2FeB, Mn2CoB and Mn2NiB
420
Theoretical prediction of FKrOH
421
Theoretical prediction of hydrogen storage on Li decorated planar boron sheets
422
Theoretical prediction of longitudinal heat conduction effect in cross-corrugated heat exchanger
423
Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters
424
Theoretical prediction of new noble-gas molecules OBNgF (Ng = Ar, Kr, and Xe)
425
Theoretical prediction of optical absorption maxima for photosensory receptor mutants
426
Theoretical prediction of phosphorus nanotubes
427
Theoretical prediction of product distribution of the pyrolysis of high density polyethylene
428
Theoretical prediction of proton chemical shift in supercritical water using gas-phase approximation
429
Theoretical prediction of relative and absolute pKa values of aminopyridines Original Research Article
430
Theoretical prediction of ring structures for ZnS quantum dots
431
Theoretical prediction of stable structures of lithiosilicon species based on planar double, triple, and quadruple silicon rings
432
Theoretical prediction of state of charge of lithium ion cells
433
Theoretical prediction of structural, elastic and electronic properties of Si-doped TiCuGe intermetallics
434
Theoretical prediction of sulfuric acid condensation rates in boiler flue gas
435
Theoretical prediction of the ArO− anion ZEKE photoelectron spectrum
436
Theoretical prediction of the chemiluminescence behaviour of the ergot alkaloids: Direct flow injection chemiluminescence determination of ergotamine tartrate Original Research Article
437
Theoretical prediction of the elastic, electronic and optical properties of the filled tetrahedral semiconductor α-LiMgSb
438
Theoretical prediction of the electronic excited states and resonance Raman intensities in formamide from coupled cluster calculations
439
Theoretical prediction of the fundamental properties for the ternary Li2PtH6 and Na2PtH6
440
Theoretical prediction of the fundamental properties for the ternary MgYZn and Mg0.9YZn1.06 alloys
441
Theoretical prediction of the Kovatʹs retention index for oxygen-containing organic compounds using novel topological indices Original Research Article
442
Theoretical prediction of the lifetime of the metastable helium compound: HHeF
443
Theoretical prediction of the minimum stirrer speed in mechanically agitated suspensions
444
Theoretical prediction of the native fluorescence of pharmaceuticals
445
Theoretical prediction of the photoinduced chemiluminescence of pesticides
446
Theoretical Prediction of the Size and Lifetime of Evaporating Sneeze Droplets in a Confined Space: A Guideline to Control of COVID-19 Virus Transmission
447
Theoretical prediction of the state–state correlation among doublet state AlSO isomers
448
Theoretical prediction of the state–state correlation among doublet state SNO isomers
449
Theoretical prediction of the structural, elastic, electronic and thermal properties of the MAX phases X2SiC (X = Ti and Cr)
450
Theoretical prediction of the structural, electronic and optical properties of SnB2O4 (B = Mg, Zn, Cd)
451
Theoretical prediction of the structures and properties of cyclic AlS2 and GaS2 systems at density functional theory and all-electron correlation levels
452
Theoretical prediction of the structures and properties of metal sulfide fullerene Sc2S@C80
453
Theoretical prediction of the thermal conductivity and temperature variation inside mars soil analogues
454
Theoretical prediction of thermodynamic properties of tritiated beryllium molecules and application to ITER source term
455
Theoretical prediction of three-dimensionally conjugated novel polymers with excellent mechanical and electric properties: stiffer than diamond!
456
Theoretical prediction on aluminum nitride nanotubes
457
Theoretical prediction on low-lying states of HAlP and HPAl radicals
458
Theoretical prediction on low-lying states of HBP and HPB radicals
459
Theoretical Prediction on Martensitic Transformation Start-Strain of Nitinol
460
Theoretical prediction on the mechanical properties of 3D braided composites using a helix geometry model
461
Theoretical predictions and experimental validations on machining the Nimonic C-263 super alloy
462
Theoretical predictions and experimental verification of surface grain structure evolution for AA6061 during hot rolling Original Research Article
463
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
464
Theoretical predictions of arsenic and selenium species under atmospheric conditions
465
Theoretical predictions of electronic materials and their properties
466
Theoretical predictions of residue cross sections for superheavy elements Original Research Article
467
Theoretical predictions of the effective thermodiffusion coefficients in porous media
468
Theoretical predictions of the electronic and optical properties of single and coupled (In,Ga)As/GaAs quantum dots
469
Theoretical predictions of the two-dimensional solid-state NMR spectra: A case study of the 13C–1H correlations in metergoline
470
Theoretical predictions of vibration–rotation–tunneling dynamics of the weakly bound trimer (H2O)2HCl
471
Theoretical Predictions on Mechanical Properties of Functionally Graded Epoxy/Clay Nanocomposites
472
Theoretical predictions on the effective piezoelectric coefficients of 0–3 PZT/Polymer composites
473
Theoretical predictions vs. experimental measurements of the electrical conductivity of molten Li2CO3–K2CO3 modified by additives
474
Theoretical probing of inelastic spin-excitations in adatoms on surfaces
475
Theoretical problems in negotiating trade liberalization
476
Theoretical problems of scanning capacitance microscopy
477
Theoretical progress in many-body physics with ultracold dipolar gases
478
Theoretical progress in many-body physics with ultracold dipolar gases
479
Theoretical properties of offset bipolar electric field solitary structures in space plasmas Original Research Article
480
Theoretical proposal of planar silicon oligomer and silicon benzene
481
Theoretical proton affinities of α1 adrenoceptor ligands Original Research Article
482
Theoretical quantification of shape distortion in fuzzy Hough transform
483
Theoretical quantitative structure–activity relationships of flavone ligands interacting with cytochrome P450 1A1 and 1A2 isozymes Original Research Article
484
Theoretical quest for the titanium-substituted hydrocarbons
485
Theoretical Raman intensity of the G and 2D bands of strained graphene Original Research Article
486
Theoretical rate constants for the reaction BF2 + NF = BF3 + N of importance in boron nitride chemistry
487
Theoretical Recombination Processes Incorporating Interference Effects
488
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
489
Theoretical reflectance anisotropy spectroscopy and scanning tunnelling microscopy study of the gaas(001) (2 × 4) surface
490
Theoretical reflections on the connection between environmental assessment methods and conflict
491
Theoretical reflective performance of a sandwiched two-layer grating polarizer
492
Theoretical regime equations for mobile gravel-bed rivers with stable banks
493
Theoretical relation between halo current-plasma energy displacement/deformation in EAST
494
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
495
Theoretical relation between water flow rate in a vertical fracture and rock temperature in the surrounding massif
496
Theoretical relations of boundary displacement derivatives and tractions at singular boundary point for 2D isotropic elastic problems
497
Theoretical relationship between stomatal resistance and surface temperatures in sparse vegetation
498
Theoretical relationship between vibration transmissibility and driving-point response functions of the human body
499
Theoretical relationships between rainfall intensity and kinetic energy variants associated with stormwater particle washoff
500
Theoretical representation of shear and pressure influence on the phase separation behavior of PVME/PS mixture
501
Theoretical research and practice on coal mine methane extraction and ground development design
502
Theoretical research of a silica gel–water adsorption chiller in a micro combined cooling, heating and power (CCHP) system
503
Theoretical research of carbon dioxide power cycle application in automobile industry to reduce vehicle’s fuel consumption
504
Theoretical research of critical heat flux in subcooled impingement boiling on the stagnation zone
505
Theoretical research on high sensitivity gas sensor due to slow light in slotted photonic crystal waveguide
506
Theoretical research on naturally curved and twisted beams under complicated loads
507
Theoretical research on two-phase flow instability in parallel channels Original Research Article
508
Theoretical research on working fluid selection for a high-temperature regenerative transcritical dual-loop engine organic Rankine cycle
509
Theoretical response of a simply supported beam with a strain rate dependant modulus to a moving load
510
Theoretical results for chemotactic response and drift of E. coli in a weak attractant gradient
511
Theoretical results of the dust acoustic waves in a magnetized dusty plasma with different dust particles
512
Theoretical results on fractionally integrated exponential generalized autoregressive conditional heteroskedastic processes
513
Theoretical Results on Sparse Representations of Multiple-Measurement Vectors
514
Theoretical results on the double positron decay of 106Cd
515
Theoretical Results on the Effects of Nonregular Spatial Patterns of Plants on Yield per Area
516
Theoretical results on the global GMRES method for solving generalized Sylvester matrix equations
517
Theoretical review of B-physics
518
Theoretical review of B-physics
519
Theoretical review of B-physics
520
Theoretical review of diffractive phenomena Original Research Article
521
Theoretical risk assessment of magnesium alloys as degradable biomedical implants
522
Theoretical screening of zeolites for membrane separation of propylene/propane mixtures
523
Theoretical search for half-metallic material: Y MnS3
524
Theoretical search for molecular aggregates with strong non-linear optical activity
525
Theoretical seismic models of Mars: the importance of the iron content of the mantle
526
THEORETICAL SEMI-EMPIRICAL AM1 STUDIES OF SCHIFF BASESY (psi)
527
Theoretical Semi-Empirical Calculation of Molecular Structure of Schiff Base Complexes Zn (II).
528
Theoretical settings of photovoltaic-hydro energy system for sustainable energy production
529
Theoretical Shear Strength of Concrete Columns Due to Transverse Steel
530
Theoretical short-circuit current density for different geometries and organizations of silicon nanowires in solar cells
531
Theoretical Shortcomings of Institutional Review Boards and Possible Solutions
532
Theoretical simulation and experimental verification of C/SiC joints with pins or bolts
533
Theoretical simulation for identical bands
534
Theoretical simulation of butane isomers adsorption on a Pt(1 0 0) surface
535
Theoretical simulation of electron density and temperature distribution at Indian equatorial and low latitude ionosphere Original Research Article
536
Theoretical simulation of explosive boiling
537
Theoretical simulation of geometrical imperfections influence on drilling operations at drivage of curvilinear bore-holes
538
Theoretical simulation of noncontact AFM images of Si 111/ 63=63-Ag surface based on Fourier expansion method
539
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
540
Theoretical simulation of small scale psychometric solar water desalination system in semi-arid region
541
Theoretical Simulation of Temperature Induced Increase of Quantum Yield of Minimum Chlorophyll Fluorescence ΦF(0)
542
Theoretical simulation of the electronic circular dichroism spectrum of calicheamicin Original Research Article
543
Theoretical simulation of the interaction between neighboring oxygen ions for cation and anion-doped c-ZrO2
544
Theoretical simulation of the ROA spectra of neutral cysteine and serine
545
Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials
546
Theoretical simulation of vacuum cooling of spherical foods
547
Theoretical simulations of optical confinement in dye-sensitized nanocrystalline solar cells
548
THEORETICAL SOLUTION AND FINITE ELEMENT SOLUTION FOR AN ORTHOTROPIC THICK CYLINDRICAL SHELL UNDER IMPACT LOAD
549
Theoretical solution for light transmission of a bended hollow light guide
550
Theoretical solution for the cool-down or warm-up process of a pipeline or a packed bed Original Research Article
551
Theoretical Solutions for Finite-Span Wings of Arbitrary Shapes Using Velocity Singularities
552
Theoretical solutions for internal bone remodeling of diaphyseal shafts using adaptive elasticity theory
553
Theoretical Solutions for Unsteady Flows Past Oscillating Flexible Airfoils Using Velocity Singularities
554
Theoretical spectra of PAHs in modeling astrophysical IR features Original Research Article
555
Theoretical spectra of space-vector-modulated waveforms
556
Theoretical spectroscopic characterization of the B2Σ+ state of SiP and of the X2Π–B2Σ+ and A2Σ+–B2Σ+ transitions
557
Theoretical spectroscopic data of the HO2+ ion Original Research Article
558
Theoretical Spectroscopic Study for Some Diatomic Molecules
559
Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities
560
Theoretical stability assessment of uranyl phosphates and apatites: Selection of amendments for in situ remediation of uranium
561
Theoretical state-of-the art in adsorbate motions and reactions induced by inelastic tunneling current with STM
562
Theoretical statistical solution and numerical simulation of heterogeneous brittle materials
563
Theoretical stellar ΔY/ΔO in the early Universe
564
Theoretical STM images of alkaline-earth metal adsorbed Si(1 1 1)3 × 2 surfaces
565
Theoretical STM images of Cu atoms on a Si(1 1 1) surface
566
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
567
Theoretical STM images of Ge monomers and trimers on Si(1 0 0)
568
Theoretical storage capacity for solar air pretreatment liquid collector/regenerator
569
Theoretical strategy considerations for beach management
570
Theoretical strength and structural response of Cu crystal
571
Theoretical stress analysis of intersecting cylindrical shells subjected to external loads transmitted through branch pipes
572
Theoretical stress concentration factors for short flat bars with opposite U-shaped notches subjected to in-plane bending
573
Theoretical structural analysis of 3-CHLORO-4-FLUORO-ANILINE
574
Theoretical structural and experimental vibrational study of niobyl nitrate
575
Theoretical Structural and Spectral Analyses of TEMPO Radical Derivatives of Fullerene
576
Theoretical structural and vibrational properties of the artificial sweetener sucralose
577
Theoretical structural study on the adsorption properties of aliphatic aldehydes on ZnO nanoclusters and graphene-like nanosheets systems
578
Theoretical structure and surface energy of the reconstructed {01.2} form of calcite (CaCO3) crystal
579
Theoretical structure-activity studies of adenosine A1 ligands: requirements for receptor affinity Original Research Article
580
Theoretical structures and experimental vibrational spectra of isomeric benzofused thieno [3,2-b] furan compounds
581
Theoretical studies and spectroscopic investigations of ground and excited electronic states of thiophene oligomers Original Research Article
582
Theoretical studies for second hyperpolarizabilities of alternant and condensed-ring conjugated systems II
583
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
584
Theoretical studies for the potential energy surface and rovibrational spectra of Ne–HCN
585
Theoretical Studies for Trimethyl Phosphate Complexes with HNO3 and Water as a CO2-Soluble Extractant
586
Theoretical studies of , and clusters
587
Theoretical studies of [Si4NO]− clusters with ab initio MO and DFT methods
588
Theoretical Studies of 1-(4-Substituted-5-hydroxymethyl-tetrahydro-furan-2-ylmethyl)-5-methyl-1H-pyrimidine-2,4-dione Molecule
589
Theoretical Studies of 1, 2, 3-Triazole and Isoxazole-Linked Pyrazole Hybrids as Antibacterial Agents: An Approach of Docking and Density Functional Theory
590
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
591
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
592
Theoretical studies of 2-nitrobenzaldehyde and furan-2-carbaldehyde Schiff base of 2-amino pyridine
593
Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states
594
Theoretical studies of a hybrid ejector CO2 compression cooling system for vehicles and preliminary experimental investigations of an ejector cycle
595
Theoretical studies of absorption spectra of SO2 isotopomers
596
Theoretical Studies of Anti-corrosion Properties of Triphenylimidazole Derivatives in Corrosion Inhibition of Carbon Steel in Acidic Media via DFT Approach
597
Theoretical studies of argon adsorption in MCM-41 mesoporous systems
598
Theoretical studies of arsenite adsorption and its oxidation mechanism on a perfect TiO2 anatase (1 0 1) surface
599
THEORETICAL STUDIES OF ATOMIC-SCALE PROCESSES RELEVANT TO CRYSTAL GROWTH
600
Theoretical studies of azapentalenes. Part 4: Theoretical study of the properties of 3a,6a-diazapentalene
601
Theoretical studies of azapentalenes. Part 5: Bimanes
602
Theoretical studies of binding of mannose-binding protein to monosaccharides
603
Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters
604
Theoretical studies of boron(III) complexes for the new blue luminescent material
605
Theoretical studies of cation adsorption on hydroxylated α-A12O3 (corundum): electronic structure calculations
606
Theoretical studies of charge-transfer complexes of I2 with pyrazoles, and implications on the dye-sensitized solar cell performance
607
THEORETICAL STUDIES OF CHEMICAL DYNAMICS: Overview of Some Fundamental Mechanisms
608
Theoretical studies of chemical functionalization of the (8,0) boron nitride nanotube with various metalloporphyrin MP (M = Fe, Co, Ni, Cu, and Zn) complexes
609
Theoretical studies of chemisorption of NO2 molecules on SiC nanotube
610
Theoretical studies of CO2 adsorption mechanism on linkers of metal–organic frameworks
611
Theoretical studies of conjugate and substituent effects on the intramolecular proton transfer: an HF/CIS study
612
Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia and water
613
Theoretical Studies of Corrosion Inhibition Efficiency of Two New N-Phenyl-Ethylidene-5-Bromo Isatin Derivatives
614
Theoretical studies of cyclometalated phenylpyrazol Ir(III) complex using density functional theory
615
THEORETICAL STUDIES OF DIFFERENT TAUTOMERS OF ANTI CANCER DRUG: DICHLOROACETATE
616
Theoretical studies of dissociation pathways on the ground state potential energy surface for HXGeO (X=H, F, Cl, and Br) Original Research Article
617
Theoretical studies of dynamics for the reactions H + HBr (v = 0,1; j = 0) and D + DBr (v = 0,1; j = 0)
618
Theoretical studies of elastic properties of orthorhombic LiBH4
619
Theoretical studies of electronic absorption and emission spectra of Pt(saloph)
620
Theoretical studies of electronic states and phonon modes on the TiC(0 0 1)(1 × 1) surface
621
Theoretical studies of electronic structure and hole drift mobility of host hole transporting material 4,4′-N,N′-dicarbazol-biphenyl
622
Theoretical studies of electron-vibrational 4fN–4fN−15d spectra in LiYF4:RE3+ crystals
623
Theoretical studies of EPR spectra and defect structure for three Er3+ centers in thorium dioxide
624
Theoretical studies of face centered cubic (FCC) Ti14C13+ and Ti13C13+ clusters: can met-cars form from these FCC structures?
625
Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
626
Theoretical studies of implanted muons in organic magnets
627
Theoretical studies of implanted muons in organic magnets
628
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
629
Theoretical Studies of Interaction Melphalan Anticancer Drug with Functionalized Carbon Nanotube: Thermodynamics Studies
630
Theoretical studies of intermolecular interactions of arachno-pentaborane (11) with HF and LiH
631
Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites
632
Theoretical studies of ionic conductivity of crosslinked chitosan membranes
633
Theoretical studies of iridium-mediated tautomerization of substituted pyridines
634
Theoretical studies of large amplitude alternating current voltammetry for a reversible surface-confined electron transfer process coupled to a pseudo first-order electrocatalytic process
635
Theoretical studies of local structure and high-pressure shifts of the spin–orbit levels of Co2+ in KZnF3
636
Theoretical studies of macroscopic erosion mechanisms of melt layers developed on plasma facing components
637
Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems
638
Theoretical studies of magnetization by ab initio path integral method
639
Theoretical studies of molecular structure and vibrational spectra of free, H-bonded and coordinated nicotinamide
640
Theoretical studies of molecular structure and vibrational spectra of glutaconic acid
641
Theoretical studies of molecular structure of natural products: Acromelic acid A and B
642
Theoretical studies of Na(H2O)19–21+ and K(H2O)19–21+ clusters: explaining the absence of magic peak for Na(H2O)20+
643
Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics
644
Theoretical studies of NH4+ (H2O)20 and NH3(H2O)20H+ clusters
645
Theoretical studies of nickel atoms and nickel(II) ions coordinated with CO and BF ligands
646
Theoretical studies of Nile Red by ab initio and semiempirical methods
647
Theoretical studies of nonradiative 4f–4f multiphonon transitions in dielectric crystals containing rare earth ions
648
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]
649
Theoretical studies of organometallic conjugated systems: Prussian blue analogs
650
Theoretical Studies of Photoinduced Electron Transfer in Dye-Sensitized TiO2
651
Theoretical studies of positron annihilation in YN and ScN
652
Theoretical studies of processes involving implanted muons
653
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
654
Theoretical studies of regioselectivity of Ni- and Rh-catalyzed C–C bond forming reactions with unsymmetrical alkynes
655
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
656
Theoretical studies of scattering-angle resolved product rotational alignment for the reaction of Cl with vibrationally excited methane
657
Theoretical studies of self-organized criticality
658
Theoretical studies of sequence effects on the conformational properties of a fragment of the prion protein: implications for scrapie formation Original Research Article
659
Theoretical studies of silicon carbide surfaces
660
Theoretical studies of Sm/Si(1 1 1)–n × 1 (n = 5, 7) and Sm/Si(1 1 1)–(8 × 2) structures
661
Theoretical studies of solid–solid interfaces
662
Theoretical studies of spectra properties of cyclometalated platinumII complexes with 8-hydroxyquinolines and quinolino-8-thiol ligand
663
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives
664
Theoretical studies of spin Hamiltonian parameters for the tetragonally elongated Cu2 + centers in ARbB4O7 (A = Li, Na, K) glasses
665
Theoretical studies of spin-polarized DLEED rotation curves: disordered CO overlayer on Pt(111)
666
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111)
667
Theoretical studies of structures and stabilization energies of (H2O)26, (H2O)27 and (H2O)28 pentakaidecahedral clusters
668
Theoretical studies of substoichiometric CuI
669
Theoretical studies of tetrakaidecahedral structures of (H2O)24, (H2O)25 and (H2O)26 clusters
670
Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions
671
Theoretical Studies of the Complex [(BPMEN)Fe(II)(NCCH3)2]2+, Precursor of Non-Heme Iron Catalysts for Olefin Epoxidation and Cis-Dihydroxylation
672
Theoretical studies of the conformations and 19F NMR spectra of linear and a branched perfluorooctanesulfonamide (PFOSAmide) Original Research Article
673
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
674
Theoretical studies of the decyclization /cyclization of the C6H5 radical
675
Theoretical studies of the defect structures and the spin Hamiltonian parameters for the Pd+ and Pd3+ centers in NH4Cl
676
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
677
Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes
678
Theoretical studies of the electronic properties of poly(azovinylene)
679
Theoretical studies of the electronic spectrum of SiC+
680
Theoretical studies of the electronic spectrum of SnSe
681
Theoretical studies of the electronic structures and linear, nonlinear optics of K3−xLi2+xNb5O15 with x = 0 and x = 1
682
Theoretical studies of the electronic structures and optical properties of stable blue-emitting polymer based on 4H-cyclopenta-[def]-phenanthrene
683
Theoretical studies of the formation of quaternary ammonium mesylates
684
Theoretical studies of the formation of quaternary pyridinium mesylates
685
Theoretical studies of the ground and low-lying excited electronic states of the early transition metal dihydrides with state averaged MC SCF method
686
Theoretical studies of the infrared and Raman spectra of cubane
687
Theoretical studies of the interaction of butadiene with Rh and Rh2
688
Theoretical studies of the internal rotation of the methyl group in o-, m-, and p-fluorotoluenes and their cations
689
Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase
690
Theoretical studies of the magnetism of the first-row adatom on the ZnO nanotube
691
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M=Al, Ga) systems
692
Theoretical studies of the optical and EPR spectra for V3+ in Y2O3 crystal
693
Theoretical studies of the optical spectra and EPR parameters for VO2+ ions in Zn(antipyrine)2(NO3)2
694
Theoretical studies of the oxidative addition of PhBr to Pd(PX3)2 and Pd(X2PCH2CH2PX2) (X = Me, H, Cl)
695
Theoretical studies of the pressure-induced zinc-blende to cinnabar phase transition in CdTe and thermodynamical properties of each phase
696
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
697
Theoretical studies of the reduction of ethylene carbonate
698
Theoretical studies of the relative stabilities and electronic properties on B endohedral and exohedral fullerenes
699
Theoretical studies of the ring opening metathesis reaction of 3,3-dimethyl cyclopropene with molybdenum catalyst
700
Theoretical studies of the solvent decomposition by lithium atoms in lithium-ion battery electrolyte
701
Theoretical studies of the solvent effect on conformational equilibria and atomic charges for isolated and hydrogen-bonded dimethoxy thiadiazoles
702
Theoretical studies of the spectra and two-photon absorption cross sections for porphyrin and carbaporphyrins
703
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)
704
Theoretical studies of the spin Hamiltonian parameters and the local structures for the tetragonal Cu2+ centers in the LKB glasses
705
Theoretical studies of the structure and function of MAO (methylaluminoxane)
706
Theoretical studies of the structure and stability of (Ag(C6H6)n+ (n = 1 and 2)
707
Theoretical studies of the structure of C2H2 adsorbed on Si(0 0 1)
708
Theoretical studies of the structures and local aromaticity of conjugated polycyclic hydrocarbons using three aromatic indices
709
Theoretical studies of the three-body recombination of the muonic helium ion (Heμ−)+ in gaseous helium
710
Theoretical Studies of the Vibrational Spectra and Molecular Structures of Dosulepin and Doxepin
711
Theoretical studies of the water-cluster anions containing the OH{e}HO structure: energies and harmonic frequencies
712
Theoretical studies of ZEKE spectroscopy and dynamics of high Rydberg states
713
Theoretical studies on acetylene cyclotrimerization into benzene catalyzed by CpIr fragment
714
Theoretical studies on aminoborane oligomers
715
Theoretical studies on an unusual [Ag]+⋯[Au]−⋯[Au]−⋯[Ag]+ metallophilic pattern: Dispersive forces vs. classical coulomb forces
716
Theoretical studies on anisotropic electrical conductivity of trans-polyacetylene doped with n-type dopants
717
Theoretical studies on anisotropy of the first hyperpolarizabilities in one- and two-dimensional charge transfer molecules: Role of frequency dispersion
718
Theoretical studies on anomalous phases in model plane systems of libeh3
719
Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex
720
Theoretical studies on aurophilicity and excited-state properties in binuclear gold (I) trithiocarbonate and related complexes
721
Theoretical studies on band structure and optical properties of 3C–SiC by FPLAPW
722
Theoretical studies on C2H+NO reactions: mechanism for HCN+CO and HCO+CN formation
723
Theoretical studies on carbon tubules
724
Theoretical studies on charge transport character and optional properties of Alq3 and its difluorinated derivatives
725
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
726
Theoretical studies on chemisorption of oxygen on β-Mo2C catalyst and its surface oxidation
727
Theoretical studies on contributions of SOMO–SOMO and other couplings to the magnetic interaction in radical clusters
728
Theoretical studies on corrosion inhibition of N-aroyl-N’-aryl thiourea derivatives using conceptual DFT approach
729
Theoretical studies on di- and tetra-nuclear Ni pivalate complexes
730
Theoretical studies on DNA-binding, DNA-photocleavage and spectral properties of Co(III) complexes [Co(phen)2(L)]3+ (L = pip, hpip, hnaip)
731
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
732
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
733
Theoretical studies on electron delocalisation in selenourea
734
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
735
Theoretical studies on electronic states of Rh-C60
736
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
737
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
738
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
739
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
740
Theoretical studies on ground and excited states of the BrO4 radical
741
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
742
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
743
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
744
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
745
Theoretical studies on hyperpolarizabilities of nitroxide species. I
746
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
747
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
748
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
749
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
750
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
751
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
752
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
753
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
754
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
755
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
756
Theoretical studies on microbuckling mode of elastic memory composites
757
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
758
Theoretical studies on multifunctional catalysts with integrated adsorption sites
759
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
760
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
761
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
762
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
763
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
764
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
765
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
766
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
767
Theoretical studies on photolysis and pyrolysis of isocyanic acid
768
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
769
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
770
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
771
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
772
Theoretical studies on pyrolysis mechanism of xylopyranose
773
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
774
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
775
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
776
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
777
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
778
Theoretical studies on size-dependent properties of GanAsn clusters
779
Theoretical studies on S–N interactions in sulfonamides
780
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
781
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
782
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
783
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
784
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
785
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
786
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
787
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
788
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
789
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
790
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
791
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
792
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
793
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
794
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
795
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
796
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
797
Theoretical studies on the chloride ALE process
798
Theoretical studies on the cluster structure in the supercritical area
799
Theoretical studies on the conformations of selenamides
800
Theoretical studies on the defect structure for Mn2+ in KTaO3
801
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
802
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
803
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
804
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
805
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
806
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
807
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
808
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
809
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
810
Theoretical studies on the electronic states of BrOOCl
811
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
812
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
813
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
814
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
815
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
816
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
817
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
818
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
819
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
820
Theoretical studies on the H2O··CIF complex
821
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
822
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
823
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
824
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
825
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
826
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
827
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
828
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
829
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
830
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
831
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
832
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
833
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
834
Theoretical studies on the nature of bonding in σ-hole complexes
835
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
836
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
837
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
838
Theoretical studies on the O(3P) + H2 → OH + H reaction
839
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
840
Theoretical studies on the optical absorption in MEH-DSB oligomer
841
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
842
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
843
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
844
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
845
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
846
Theoretical studies on the protonation behavior of tropone and its metal complexes
847
Theoretical studies on the pyrolysis of thiocarbonates
848
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
849
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
850
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
851
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
852
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
853
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
854
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
855
Theoretical studies on the reactions of thymine with six methylating agents
856
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
857
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
858
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
859
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
860
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
861
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
862
Theoretical studies on the S–N interactions in sulfoximine
863
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
864
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
865
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
866
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
867
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
868
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
869
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
870
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
871
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
872
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
873
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
874
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
875
Theoretical studies on the structures and isomerization of C3N+
876
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
877
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
878
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
879
Theoretical Studies on Thiamin-Substrate Adducts
880
Theoretical studies on titanium pentafulvene complexes
881
Theoretical studies on transient pool boiling based on microlayer model
882
Theoretical studies on tunneling ionizations of ethylene and benzene in high-power lasers
883
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
884
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
885
Theoretical Study and Implementation of a Fast Transient Response Hybrid Power Supply
886
Theoretical study and performance evaluation of hydrogen production by 200 W solid oxide electrolyzer stack
887
Theoretical study and practical application of the capillary film solar distiller
888
Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
889
Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins
890
Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide
891
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures
892
Theoretical study for absorption spectra of oxyluciferin in aqueous solutions
893
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
894
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
895
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
896
Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
897
Theoretical study for photoinduced phase transition in superstructures
898
Theoretical study for regulatory property of scaffold protein on MAPK cascade: A qualitative modeling Original Research Article
899
THEORETICAL STUDY FOR THE ADSORPTION OF LINEAR PROPADECYL BENZENE SULFONATE (LAS) ON BENTONITE WHICH MODIFIED BY THREE SURFACE ACTIVE MATERIALS
900
Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics Original Research Article
901
Theoretical study in donor–acceptor carbon nanohorn-based hybrids
902
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
903
Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties
904
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
905
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
906
Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
907
Theoretical study of [n]ivyanes, n = 2–8
908
Theoretical study of [XN6]2− (X = O, S, Se, Te) systems
909
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
910
Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with NanoCuSO4
911
Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
912
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
913
Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
914
Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
915
Theoretical study of a Bénard–Marangoni problem
916
Theoretical study of a diluted Ising ferromagnet
917
Theoretical study of a finite difference scheme applied to steady-state Navier-Stokes-like equations Original Research Article
918
Theoretical study of a GaN-AlGaN high electron mobility transistor including a nonlinear polarization model
919
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70
920
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
921
Theoretical study of a new thermodynamic power cycle for thermal water pumping application and its prospects when coupled to a solar pond
922
Theoretical study of a non-adiabatic dissociative electron transfer reaction
923
Theoretical study of a novel refrigeration compressor – Part I: Design of the revolving vane (RV) compressor and its frictional losses
924
Theoretical study of a novel refrigeration compressor – Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor
925
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
926
Theoretical study of a novel solar trigeneration system based on metal hydrides
927
Theoretical study of absorption and emission spectra of the monomer of PFBT
928
Theoretical study of acetylene adsorption on armchair nanotubes
929
Theoretical study of activation CC double bond of C2H4 by in gas phase
930
Theoretical study of activation CO bond of CH3OCH3 by Ti+ in the gas phase
931
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
932
Theoretical study of addition reactions of carbene, silylene, and germylene to carbon nanotubes
933
Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface
934
Theoretical Study of Adsorption of Alprazolam on Functionalized Fullerene as a Nano Drug Carrier
935
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
936
Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)
937
Theoretical study of adsorption of SO2 on Ni(1 1 1) and Cu(1 1 1) surfaces
938
Theoretical study of adsorption of tabun on calcium oxide clusters
939
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
940
Theoretical study of adsorptive parametric pumping and temperature swing chromatography with flow reversal
941
Theoretical study of AlC3: linear or cyclic ground state?
942
Theoretical study of all-optical RZ to NRZ format conversion based on cascaded nanoporous silicon waveguides
943
Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
944
Theoretical study of amino acid precursor formation in the interstellar medium. 1. Reaction of methylenimine with hydrogen cyanide Original Research Article
945
Theoretical study of amino acid precursor formation in the interstellar medium. 2. Reaction of methylenimine with CN radical Original Research Article
946
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of ammonia and water fragments
947
Theoretical study of an amorphous chalcogenide surface
948
Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives
949
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
950
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
951
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
952
Theoretical study of application of multiple scattering of light to a dye-sensitized nanocrystalline photoelectrichemical cell
953
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3·nH2O (n=1–3)
954
Theoretical study of Ar–MCO (M = Pd, Pt)
955
Theoretical study of aromaticity in inorganic tetramer clusters
956
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
957
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
958
Theoretical study of bending and symmetric stretching vibrational levels of the lowest five quintet and two triplet states of FeH2
959
Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial
960
Theoretical study of beryllium structures analogous to crown ethers
961
Theoretical Study of Bonds length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs
962
Theoretical study of borazine and its derivatives
963
Theoretical study of breaking and slipping processes for HMX/graphite interface
964
Theoretical study of C1Π–X1Σ+ transition of InCl
965
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
966
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+
967
Theoretical study of carotene as a molecular wire
968
Theoretical study of cation–π interactions of the metal complex cation, [Co(NH3)6]3+, with ethylene and acetylene Original Research Article
969
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
970
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
971
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
972
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
973
Theoretical study of charge transportation in dye-sensitized nanocrystalline TiO2 electrodes
974
Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states
975
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
976
Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?
977
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
978
Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect
979
Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide
980
Theoretical study of cisplatin adsorption on silica
981
Theoretical study of classical acetylcholinesterase inhibitors
982
Theoretical study of ClH2− electron detachment spectroscopy revisited
983
Theoretical study of CO adsorption and oxidation on Au3–5 clusters supported on silico-aluminophospates
984
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
985
Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
986
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
987
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
988
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n = 1–9)
989
Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni3Al(1 1 1) surfaces
990
Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts
991
Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
992
Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
993
THEORETICAL STUDY OF CONCERTED DIELS-ALDER REACTIONS BETWEEN DIMETHYL 1,2,4,5-TETRAZINE-3,6-DICARBOXYLATE AND DIENOPHILES
994
Theoretical study of conductance in stretched monatomic nanowires
995
Theoretical study of conformation and dynamic behaviour of [3.3]orthocyclophane and heterocyclic analogues
996
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
997
Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system
998
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
999
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
1000
Theoretical study of conjugate heat transfer effects on temperature profiles in parallel flow with embedded heat sources
