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1
Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal
2
Theoretical Study of Convective Heat Transfer in Ternary Nanofluid Flowing past a Stretching Sheet
3
Theoretical study of convergent ultrasound hyperthermia for treating bone tumors
4
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
5
Theoretical study of Cs adsorption on GaN(0 0 0 1) surface
6
Theoretical study of CuxAg1−xI alloys Original Research Article
7
Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions
8
Theoretical study of cyclic radicals NOx (x = 2–6) Original Research Article
9
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
10
Theoretical study of cytosine–Mg complex
11
Theoretical study of dangling-bond wires on the H-terminated Si surface
12
Theoretical study of decomposition pathways for HArF and HKrF
13
Theoretical study of defect structures in pure and titanium-doped alumina
14
Theoretical study of defects of BN nanotubes: A molecular-mechanics study
15
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
16
Theoretical study of DI diesel engine performance and pollutant emissions using comparable air-side and fuel-side oxygen addition
17
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
18
Theoretical study of dielectrically coated metallic nanowires
19
Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and Aromaticity
20
Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds
21
Theoretical study of diffusional release of a dispersed solute from a hollow cylindrical polymeric matrix
22
Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
23
Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states
24
Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
25
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
26
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
27
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
28
Theoretical study of dynamic triplet–triplet annihilation in sexithiophene crystal
29
Theoretical study of dynamics of arterial wall remodeling in response to changes in blood pressure
30
Theoretical Study of effect ligands on Molecular Orbital Properties of Cu complexes of industrial dyes formazan
31
Theoretical study of effect of working fluid on the performance of 77–100 K adsorption cryocooler
32
Theoretical Study of Effective Parameters in the Friction Reduction by Ultrasonic Vibrations in Solid Surfaces
33
Theoretical study of elastic and thermodynamic properties of η-Ta2N3
34
Theoretical study of electric conductance of atomic contact with the Friedel sum rule
35
Theoretical study of electric conductance through nanostructures in terms of the phase-shift
36
Theoretical study of electric current in DNA base molecules trapped between nanogap electrodes
37
Theoretical study of electron mobility for silicon–carbon alloys
38
Theoretical study of electron transfer reactions in molecular clusters
39
Theoretical study of electronic and mechanical properties of GeC nanowires
40
Theoretical study of electronic density of states for carbon nanotubules
41
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
42
Theoretical Study of Electronic properties for Semiconductor/Dye Sensitized Solar Cell System
43
Theoretical Study of Electronic Properties of the Semi-Conductors AlN and GaN With the Empirical Pseudopotential Method EPM
44
Theoretical study of electronic states and visible photoluminescence from silicon nanostructures
45
Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes
46
Theoretical study of electronic structures and magnetic properties in iron clusters (n ⩽ 8)
47
Theoretical study of electronic structures and optoelectronic properties of blue emitting heteroleptic Iridium(III) complexes containing 1,1-dithiolates
48
Theoretical study of electronic structures and opto-electronic properties of iridium(III) complexes containing benzoxazole derivatives and different ancillary β-diketonate ligands
49
Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds
50
Theoretical study of EPR spectra and local structure for (NiO6)10− cluster in LiNbO3:Ni2+ and Al2O3:Ni2+ systems Original Research Article
51
Theoretical study of evaporation heat transfer in horizontal microfin tubes: stratified flow model
52
Theoretical study of exchange coupling constants in an Fe19 complex Original Research Article
53
Theoretical study of F−–(H2)n and Cl−–(H2)n (n = 1–8) anion complexes
54
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
55
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
56
Theoretical study of field emission currents from W(001) surface
57
Theoretical Study of First Singlet Excited State of ParaSubstituted Platinabenzene Complexes
58
Theoretical study of flashing and water hammer in a supercritical water cycle during pressure drop Original Research Article
59
Theoretical study of flow ripple for an aviation axial-piston pump with damping holes in the valve plate
60
Theoretical study of fluorescence of self-assembling helical supramolecular aggregates
61
Theoretical study of fluorescence resonant energy transfer dynamics in individual semiconductor nanocrystal–DNA–dye conjugates
62
Theoretical study of formation of pores in elastic solids: particulate composites, rubber toughened polymers, crazin
63
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
64
Theoretical study of F-type color center in rutile TiO2
65
Theoretical study of functionalized single-walled carbon nanotube (5, 5) with Mitoxantrone drug
66
Theoretical study of GaInNAs-GaAs-based semiconductor optical amplifiers
67
Theoretical study of gas-phase acidity, pKa, lipophilicity, and solubility of some biologically active sulfonamides Original Research Article
68
Theoretical study of Ge5H5+ isomers
69
Theoretical study of geometric and electronic structures, and anion PES of the (n = 5–11; m = 1–3) clusters
70
Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs
71
Theoretical study of geometrical effect on the deoxygenation of epoxide by singlet carbenes
72
Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters
73
Theoretical Study of Global Solar Radiation on Horizontal Area for Determination of Direct and Diffuse Solar Radiation
74
Theoretical study of ground state and high-pressure phase of platinum carbide Original Research Article
75
Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon
76
Theoretical study of H2 dissociation on a ZrO2 cluster
77
Theoretical study of H2 permeation through supported Pd-based membranes Original Research Article
78
Theoretical study of H2O dissociation and CO oxidation on Pt2Mo(111)
79
Theoretical study of helium insertion and diffusion in 3C-SiC
80
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
81
Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters
82
Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?
83
Theoretical study of hydrogen adsorption on Co clusters
84
Theoretical study of hydrogen adsorption on graphitic materials
85
Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters
86
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster
87
Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface
88
Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids
89
Theoretical study of hydrogen bonded complexes of dimethyl disulfide or dimethyl peroxide with nitric acid
90
Theoretical study of hydrogen dissociation on dialuminum oxide clusters and aluminum–silicon–oxygen clusters, as models of extraframework aluminum species and zeolite lattice Original Research Article
91
Theoretical study of hydrogen flow in porous medium of local Sweileh Sand
92
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
93
Theoretical study of hydrogenated 3C–SiC(0 0 1)-(2 × 1) surface
94
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces
95
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
96
Theoretical Study of Hydrolysis Mechanism of Khellin
97
Theoretical study of hydrolysis reactions of tetravalent thorium ion
98
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
99
Theoretical study of hypericin
100
Theoretical study of hyperpolarizabilities of aminobenzodifuranone
101
Theoretical study of III–V yttrium compounds
102
Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography
103
Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion–guanine tetrad
104
Theoretical Study of Indirect Heating Temperature Swing Adsorption in an Adsorbent Coated Finned Tube Heat Exchanger
105
Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
106
Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs
107
THEORETICAL STUDY OF INTEGRATED CROWN ETHERS and THEIR COMPLEXES WITH SOME TRANSITION and LANTHANIDE IONS
108
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface
109
Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
110
Theoretical study of interaction of amide molecules with kaolinite
111
Theoretical study of interaction of formamide with kaolinite
112
Theoretical study of interactions among surface defects by He scattering technique: the reason for the failure of the cross section geometric overlap hypothesis Original Research Article
113
Theoretical study of interactions between the Si(1 1 1) surface and metal atoms
114
Theoretical Study of Intermediates in the Urate Oxidase Reaction
115
Theoretical study of intermolecular interactions in nanoporous networks on boron doped silicon surface
116
Theoretical study of intermolecular magnetic interaction of chromium(V)–nitrido complex self-assembly with tetradentate Schiff base ligand
117
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
118
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group
119
Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Original Research Article
120
Theoretical study of intracellular stress fiber orientation under cyclic deformation
121
Theoretical study of intramolecular charge transfer in π-conjugated oligomers
122
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
123
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
124
Theoretical study of isomeric branching in the isoprene–OH reaction: implications to final product yields in isoprene oxidation
125
Theoretical study of isomeric structures and low-lying electronic states of the vinyl radical C2H3 Original Research Article
126
Theoretical study of lattice stability and selective doping effects of V4+ and Tb4+ in the ZrGeO4 lattice
127
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
128
Theoretical study of local crystal structure in KZnF3:Fe3+ system Original Research Article
129
Theoretical study of local lattice structure of Fe3+–V cd and Fe3+–Li+ systems in RbCdF3 and CsCdF3 crystals
130
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
131
Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series Original Research Article
132
Theoretical study of lower electronic excitation spectra of [(Re6S8)Cl6]3−
133
Theoretical study of low-index surfaces of trigonal B2O3
134
Theoretical study of low-lying electronic states of BP molecule
135
Theoretical study of low-lying electronic states of CuO and CuO−
136
Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential
137
Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I)
138
Theoretical Study of M2X4 (M=C, X=H, F and Cl) Structures by using HOMO, LUMO, NBO and NMR analysis
139
Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds
140
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
141
Theoretical study of magnetic properties and hyperfine interactions in σ-FeV alloys
142
Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center
143
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
144
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
145
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
146
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
147
Theoretical study of mechanisms responsible for emission of highly excited metal atoms
148
Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
149
Theoretical study of mesoscopic stochastic mechanism and effects of finite size on cell cycle of fission yeast
150
Theoretical study of metal–insulator transition in rhombohedral vanadium sesquioxide Original Research Article
151
Theoretical study of methane adsorption on perfect and defective Ni(1 1 1) surfaces
152
Theoretical study of methane reforming on molybdenum carbide Original Research Article
153
Theoretical study of micro- and macroscopic processes developing in solid fuels during combustion
154
Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)
155
THEORETICAL STUDY OF MICROWAVE TRANSISTOR AMPLIFIER DESIGN IN THE CONJUGATELY CHARACTERISTIC-IMPEDANCE TRANSMISSION LINE (CCITL) SYSTEM USING A BILINEAR TRANSFORMATION APPROACH
156
Theoretical study of misfit dislocation in interface dynamics
157
Theoretical Study of Mixed MLaX4 (M = Na, K, Cs; X = F, Cl, Br, I) Rare Earth/Alkali Metal Halide Complexes
158
Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions
159
Theoretical study of molecular dynamics in model base pairs
160
Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr
161
Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
162
Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
163
Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
164
Theoretical study of moving force identification on continuous bridges
165
Theoretical study of multicomponent continuous countercurrent chromatography based on connected 4-zone units
166
Theoretical study of multicomponent soil vapor extraction: propagation of evaporation–condensation fronts
167
Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method Original Research Article
168
Theoretical study of multi-stage flash distillation using solar energy
169
Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters
170
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
171
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
172
Theoretical study of nanotube growth in terms of frontier density distribution
173
Theoretical study of negative thermal expansion mechanism of ZnF2
174
Theoretical study of neutrino scattering off the stable even Mo isotopes at low and intermediate energies
175
Theoretical Study of New Derivative of Cefotaxime-Amic Acid as a Corrosion Inhibitor
176
Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)
177
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface Review Article
178
Theoretical study of NMR relaxation due to rattling phonons Original Research Article
179
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
180
Theoretical Study of NO2 Adsorption on a Transition-Metal Zeolite Model
181
Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2
182
Theoretical study of nonlinear magnetoelectric response in laminated magnetoelectric composites
183
Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
184
Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10)
185
Theoretical study of OH addition reaction to toluene
186
Theoretical study of OH addition to α-pinene and β-pinene
187
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
188
Theoretical study of optical absorption in cadmium sulphoselenide doped silicate glass
189
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
190
Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations
191
Theoretical Study of Optical Field Distribution of TeO2 Modulator Diffraction
192
Theoretical study of optoelectronic properties of GaAs1−xBix alloys using valence band anticrossing model
193
Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors
194
Theoretical study of oscillatory phenomena in a horizontal closed-loop pulsating heat pipe with asymmetrical arrayed minichannel
195
Theoretical study of oxidation–reduction reaction of Fe2O3 supported on MgO during chemical looping combustion
196
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
197
Theoretical study of oxygen adsorption on boron-doped graphite
198
Theoretical study of PbO and the PbO anion
199
Theoretical study of perfluorinated oligothiophenes: electronic and structural properties
200
Theoretical study of phase diagram of electron-doped cuprates
201
Theoretical study of phase separation in Cd1−xZnxO alloys
202
Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype
203
Theoretical study of phenylene ethynylene macromolecules
204
Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences
205
Theoretical study of photoinduced ring-isomerization in the 1,2,4-oxadiazole series
206
Theoretical study of phototoxic reactions of psoralens
207
Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation
208
Theoretical study of pion damage in A3B5 compounds
209
Theoretical study of pion damage in A3B5 compounds
210
Theoretical study of point defects in crystalline zircon
211
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
212
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
213
Theoretical study of polymer brushes by a new numerical mean field theory
214
Theoretical study of polymeric metal clad optical waveguide polarizer
215
Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure
216
Theoretical study of preparative chromatography using closed-loop recycling with an initial gradient
217
Theoretical study of processes of multiple excitation/ionization in 2σ-photoabsorption of the CO molecule
218
Theoretical study of propene adsorbed on sulphated Pt(1 1 1)
219
Theoretical study of propene metathesis proceeding on monomeric Mo centers of molybdena–alumina catalysts
220
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters
221
Theoretical study of protonation effects in polyaniline oligomers
222
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
223
Theoretical study of quantum and thermal properties of particles’ bound state in quantum disks
224
Theoretical study of quantum-confined band-edge shifts and radiative lifetimes in oxidized Si(001) quantum films: comparison with experiment for Si/SiO2 quantum wells
225
Theoretical study of radiationless deactivation of a series of coumarin derivatives
226
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
227
Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I)
228
Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
229
Theoretical study of Re(IV) and Ru(II) bis-isocyanide complexes and their reactivity in cycloaddition reactions with nitrones
230
Theoretical study of reaction mechanism for NCO + HCNO
231
Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxlated Si(1 0 0) surfaces
232
Theoretical study of reaction mechanisms revisited: The importance of spin-forbidden and roaming dynamics processes
233
Theoretical study of reactions of atomic carbon with some π-systems
234
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
235
Theoretical study of redox induced isomerizations, structure and bonding of nitrile, isocyanide and carbonyl complexes of rhenium
236
Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube
237
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
238
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
239
Theoretical study of resonant X-ray emission in f and d electron systems—impurity Anderson model and effects of translational symmetry Original Research Article
240
Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium
241
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
242
Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase
243
Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
244
Theoretical study of selective hydrogenation in a mixture of acetylene and ethylene over Fe@W(1 1 1) bimetallic surfaces Original Research Article
245
Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
246
Theoretical study of Si3H3+ and Ge3H3+ isomers
247
Theoretical study of sila-adamantane
248
Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)
249
Theoretical study of soft-to-hard transition of copper-filled carbon nanotubes
250
Theoretical study of solid back-up rings for elastomeric seals in hydraulic actuators
251
Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO)
252
Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
253
Theoretical Study of Solvent-Exchange Reactions on Hexasolvated Divalent Cations in the First Transition Series: Model Calculation of a Hydrogen Cyanide Exchange
254
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
255
Theoretical study of some bis-verdazyl diradicals: singlet–triplet energy gap
256
Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
257
Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2
258
Theoretical study of spin-alignment control in molecular magnets
259
Theoretical study of spiropentane, spiropentene and spiropentadiene
260
Theoretical study of spiropyran–merocyanine thermal isomerization
261
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
262
Theoretical study of stability of graphite intercalation compounds with Brønsted acids Original Research Article
263
Theoretical study of stability problems for transport in a deformable microfabricated channel
264
Theoretical study of stationary points of the MgSiO3 molecule
265
Theoretical study of statistical fractal model with applications to mineral resource prediction
266
Theoretical study of strained porous graphene structures and their gas separation properties Original Research Article
267
Theoretical Study of Strengthening for Increased Shear Bearing Capacity
268
Theoretical study of stress transfer in carbon nanotube reinforced polymer matrix composites
269
Theoretical Study of Stress-Modulated Growth in the Aorta
270
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
271
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
272
Theoretical study of structural, electronic and thermal properties of Zn1−xBexS ternary alloy
273
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds
274
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys
275
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys Original Research Article
276
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide
277
Theoretical study of structure and lattice vibrations of R3Co11−xFexB4 (R=Nd, Gd) Original Research Article
278
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
279
Theoretical study of structure and thermodynamic properties of YC2
280
Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
281
Theoretical study of structure, energetic and intramolecular hydrogen transfer of hypocrellin A
282
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
283
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives Original Research Article
284
Theoretical study of structures and dynamic properties of Sc3@C82
285
Theoretical study of structures, energetics and vibrational properties of BC2H3 species Original Research Article
286
Theoretical study of structures, energetics and vibrational properties of BC2H5 species Original Research Article
287
Theoretical study of subporphyrins
288
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
289
Theoretical Study of Substituted Polyacetylenes
290
Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)
291
THEORETICAL STUDY OF SUPERCONDUCTING ANNULAR RING MICROSTRIP ANTENNA WITH SEVERAL DIELECTRIC LAYERS
292
Theoretical Study of Surface Plasmons with Phase Singularities Generated by Evanescent Bessel Beams
293
Theoretical study of temperature dependent acoustic attenuation and non-linearity parameters in alkali metal hydride and deuteride
294
Theoretical study of temperature dependent lattice anharmonicity in TlCl and TlBr
295
Theoretical study of temperature elevation at muscle/bone interface during ultrasound hyperthermia
296
Theoretical study of temperature induced phase transitions in poly(β-benzyl-l-aspartate) and itʹs copolymer
297
Theoretical study of temperature induced transition and hyper stability of collagen mimics
298
Theoretical study of tetracyclo[3.3.3.13,10.17,10]tridecane (bowlane) and its methylene spacer edge and lip expanded (−CH2−)n(n = 1–4) homologs
299
Theoretical study of tetrahedrane derivatives
300
Theoretical study of the (110) surface of Sn1 - xTixO2 solid solutions with different distribution and content of Ti
301
Theoretical study of the [ClHCl] pre-reactive complex
302
Theoretical study of the 3p-hole lifetime widths of atomic and metallic Zn
303
Theoretical study of the A 1Π–X 1Σ+ transition in C2B− Original Research Article
304
Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
305
Theoretical study of the absorption spectrum of the pseudorotating Na3(B) Original Research Article
306
Theoretical study of the accuracy of the elution by characteristic points method for bi-Langmuir isotherms
307
Theoretical study of the accuracy of the pulse method, frontal analysis, and frontal analysis by characteristic points for the determination of single component adsorption isotherms
308
Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(1 1 1)
309
Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface
310
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 I. Equilibrium adsorption positions
311
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 II. Surface diffusion
312
Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)
313
Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces
314
Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface
315
Theoretical study of the adsorption of lithium fluoride molecules at the (111) surface of CaF2
316
Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
317
Theoretical study of the adsorption of rhodium on a TiO2(1 1 0)-1 × 1 surface
318
Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes
319
Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
320
Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structures
321
Theoretical study of the AlxGa1−xN alloys
322
Theoretical Study of the Anticancer Properties of Iproplatin Drug and Comparison with Cis- Diamine- dichloro Platinum (II) (CDDP)
323
Theoretical study of the application of porous membrane reactor to oxidative dehydrogenation of n-butane
324
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharides
325
Theoretical study of the Au/TiO2(1 1 0) interface
326
Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3
327
Theoretical study of the B3Σu−−X3Σg− and B″3Πu−X3Σg − band systems of S2
328
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
329
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
330
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
331
Theoretical study of the bonding capabilities of 1,4-diaza-1,3-butadiene and cis-1,3-butadiene ligands in cyclopentadienyl tantalum(V) complexes
332
Theoretical study of the C3Cl radical and its cation
333
Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite
334
Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article
335
Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
336
Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches Original Research Article
337
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
338
Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes
339
Theoretical study of the complex between formic acid and argon
340
Theoretical study of the complex between formic acid and argon
341
Theoretical study of the complex between formic acid and argonq
342
Theoretical study of the complexes of tyrosine and tryptophan with biologically important metal cations in aqueous solutions
343
Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
344
Theoretical study of the continual reassessment method
345
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
346
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
347
Theoretical study of the correlation between superoxide anion consumption and firefly luciferin chemiluminescence
348
Theoretical study of the counting efficiency of an API aerosizer™
349
Theoretical study of the cracking mechanisms of linear α-olefins catalyzed by zeolites
350
Theoretical study of the crystal field excitations in CoO Original Research Article
351
Theoretical study of the CuRu+H2 molecular interaction
352
Theoretical study of the cycloaddition of nitrones to cinnamonitrile: effect of Lewis acid coordination on the selectivity of the reaction
353
Theoretical study of the d10–d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)C(L)Au(III)(R)2PH3] (R=–H, –CH3; L=–H, –CH3) systems
354
Theoretical study of the d10–s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
355
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
356
Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine
357
Theoretical study of the decaying convective turbulence in a shear-buoyancy PBL
358
Theoretical study of the decay-out spin of superdeformed bands in the Dy and Hg regions Original Research Article
359
Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin
360
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism × the 1-step concerted mechanism
361
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
362
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
363
Theoretical study of the discrete and continuum spectrum of BeH
364
Theoretical study of the doping effect on the phonon dispersion of metallic carbon nanotubes
365
Theoretical study of the dynamics of H + alkane reactions
366
Theoretical study of the effect of Casimir attraction on the pull-in behavior of beam-type NEMS using modified Adomian method
367
Theoretical study of the effect of Casimir force, elastic boundary conditions and size dependency on the pull-in instability of beam-type NEMS
368
Theoretical study of the effect of hydrogen addition to natural gas-fueled direct-injection engines
369
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
370
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
371
Theoretical study of the effect of nickel and tin doping in copper clusters
372
Theoretical study of the effect of reagent rotation and vibration on the reactions of Cl+H2 and Cl+HD Original Research Article
373
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J) Original Research Article
374
Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers
375
Theoretical study of the effect of stress-dependent remodeling on arterial geometry under hypertensive conditions
376
Theoretical Study of the Effect of the Coupling Constant Strength on the Photons RateYield for Quark Gluon Interaction
377
Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol
378
Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms
379
Theoretical study of the effective thermal conductivity of graphite foam based on a unit cell model
380
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
381
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
382
Theoretical study of the effects of nonlinear viscous damping on vibration isolation of sdof systems
383
Theoretical study of the effects of pilot fuel quantity and its injection timing on the performance and emissions of a dual fuel diesel engine
384
THEORETICAL STUDY OF THE EFFECTS OF SPINNING TRIANGLE HORIZONTAL OFFSET ON YARN TORQUE
385
Theoretical study of the effects of spin-orbit coupling on the valence photoelectron spectrum of HfCl4
386
THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT and QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE
387
Theoretical study of the efficient fluorescence quenching process of the firefly luciferin
388
Theoretical study of the elastic constants of off-stoichiometric alloys
389
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
390
Theoretical study of the electrokinetic and electrochemical behaviors of two-layer composite membranes
391
Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3
392
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
393
Theoretical study of the electron-donating effects of thiourea ligands in catalysis
394
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
395
Theoretical study of the electronic ground state of iron(II) porphine
396
Theoretical study of the electronic states of Zr5
397
Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating
398
Theoretical study of the electronic structure of a tetragonal chromium(III) complex
399
Theoretical study of the electronic structure of iridium monoxide
400
Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article
401
Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules
402
Theoretical study of the electronic structure of the Ba2 molecule Original Research Article
403
Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article
404
Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface
405
Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−
406
Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na Original Research Article
407
Theoretical study of the energy spectra of multiphoton above-threshold dissociation of H2+ in intense laser fields
408
Theoretical study of the ethanol steam reforming in a parallel channel reactor
409
Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian
410
Theoretical study of the ethylene radical cation: geometry and hyperfine structure Original Research Article
411
Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin Original Research Article
412
Theoretical study of the excited-state proton-transfer threshold in 1-naphthol–ammonia complexes
413
Theoretical study of the expansion of supercritical water in a capillary device at the output of a hydrothermal oxidation process
414
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion Original Research Article
415
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
416
Theoretical study of the femtosecond-resolved photoelectron spectrum of the anion
417
Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
418
Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)
419
Theoretical study of the flow rate toward the right heart territory in case of total occlusion of the right coronary artery
420
Theoretical study of the Fluorine doped anatase surfaces
421
Theoretical study of the formation mechanism of laser-induced aluminum plasmas using Nd:YAG fundamental, second or third harmonics
422
Theoretical study of the formation of a GaAs bilayer on Si(1 1 1)
423
Theoretical study of the formation of the α-cyclodextrin hexahydrate
424
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
425
Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
426
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
427
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
428
Theoretical study of the He I photoelectron spectra of HBS and FBS
429
Theoretical study of the hydroboration reaction of disilenes with borane
430
Theoretical study of the hydrogen adsorption on AlB nanowire
431
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
432
Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH2BH3–NH3BH3
433
Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
434
Theoretical study of the hydrolysis of sulfur tetrafluoride
435
Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2Σ+ alkali-metal radicals XY± (X, Y=Li, Na, K) Original Research Article
436
Theoretical study of the induced attachment of benzene to Si(1 1 1) 7 × 7
437
Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate
438
Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1
439
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces
440
Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(1 1 1): Long-range or short-range interactions between co-adsorbates?
441
Theoretical study of the influence of small angle scattering on diffraction enhanced imaging
442
Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
443
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2
444
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article
445
Theoretical study of the initial oxidation processes on the Si(0 0 1) surface
446
Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes
447
Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane
448
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
449
Theoretical study of the interaction d10–s2 between Pt(0) and Tl(I) on the [Pt(PH3)3Tl]+ complex
450
Theoretical study of the interaction of alkali-metal atoms with CO2
451
Theoretical study of the interaction of benzene with platinum atom and cation
452
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
453
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
454
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
455
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride
456
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
457
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine
458
Theoretical study of the ionization potential of thymine: effect of adding conjugated functional groups
459
Theoretical study of the isomerization of TaC+n (n = 7−13) cations
460
Theoretical study of the isotope effects in the non-adiabatic reaction of Ar+(J) with H2, D2, HD Original Research Article
461
Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4
462
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene
463
Theoretical study of the light scattering from gold nanotubes: Effects of wall thickness
464
Theoretical study of the limitation of frequency excursion in hysteresis-mode boost-converter input stages in high power-factor AC-fed power supplies
465
Theoretical study of the low lying states of Al2As: Towards a reliable description
466
Theoretical study of the low-energy BiN spectrum
467
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
468
Theoretical study of the low-lying electronic spectrum of C22+ Original Research Article
469
Theoretical study of the low-lying electronic states of CCCF radical and its ions
470
Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article
471
Theoretical study of the low-lying electronic states of the CN2+ dication
472
Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines Original Research Article
473
Theoretical study of the low-lying excited states of cyclopropane and annelated derivatives Original Research Article
474
Theoretical study of the magnetic properties of bis(ethylenediseleno)tetrathiafulvalene (BEST) with the octahedral anions hexacyanoferrate(III) and nitroprusside
475
Theoretical study of the mechanism of branching rearrangement of carbenium ions Original Research Article
476
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine’s undergoing enzymatic catalysis
477
Theoretical study of the mechanism of proton transfer in tautomeric systems: Alloxan
478
Theoretical study of the mechanisms and rate constants on the reaction of H2CNH with O(3P)
479
Theoretical study of the methyl peroxy self-reaction: the intermediate structure
480
Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire
481
Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites
482
Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
483
Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction
484
Theoretical study of the molecular properties and the formation kinetics of the FS(O2)OCO radical
485
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
486
Theoretical study of the molecular structure for zirconium complexes
487
Theoretical study of the Mo–Ru sigma phase
488
Theoretical study of the Mo–Ru sigma phase
489
Theoretical study of the mutarotation of erythrose and threose: acid catalysis Original Research Article
490
Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
491
Theoretical study of the neuromedin U-8 (NmU-8) neuropeptide from porcine spinal cord
492
Theoretical study of the Ni growth on Pt stepped surfaces
493
Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds
494
Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings
495
Theoretical study of the O(3P) + HCNO reaction
496
Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene
497
Theoretical study of the OH addition to the β-pinene
498
Theoretical study of the OH+NO2 reaction: formation of nitric acid and the hydroperoxyl radical Original Research Article
499
Theoretical study of the one- and two-photon absorption properties of two series of fluorene derivatives
500
Theoretical study of the optical absorption behavior of Au/Ag core–shell nanoparticles
501
Theoretical study of the optical absorption properties of Au–Ag bimetallic nanospheres
502
Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density
503
Theoretical study of the origin of the enhanced visible light photocatalytic activity of N-doped CsTaWO6: Charge compensation effects modulated by N and other defects
504
Theoretical study of the pathway for diazine ring formation in a series of 4-dimethylaminonaphthalic acid derivatives under Vilsmeier-Haack reaction conditions
505
Theoretical study of the Pb(II)–catechol system in dilute aqueous solution: Complex structure and metal coordination sphere determination
506
Theoretical study of the pentanitrogen cation (N5+)
507
Theoretical study of the performance of a novel PV/e roof module for heat pump operation
508
Theoretical study of the performance of activated carbon in the presence of binary vapor mixtures Original Research Article
509
Theoretical study of the phonon properties of SrS
510
Theoretical study of the photodetachment of OHCl−
511
Theoretical study of the photodetachment spectroscopy of
512
Theoretical study of the photoinduced intramolecular proton transfer and rotational processes in 2-(2′hydroxyphenyl)-4-methyloxazole in gas phase and embedded in β-cyclodextrin
513
Theoretical study of the photoionization shape resonances of cobaltocene and nickelocene Original Research Article
514
Theoretical study of the physical properties of binary SimCn (image) clusters: An ab initio study
515
Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon
516
Theoretical study of the position of the transition state for unimolecular reactions: an entropy model
517
Theoretical study of the positron surface state at an alkali-metal surface
518
Theoretical study of the potential energy surface of diglyme
519
Theoretical study of the powder behavior of porous particles in a flame during plasma spraying
520
Theoretical study of the properties of a modulated fast-flow CO2 laser
521
Theoretical study of the properties of adenine amino acid tetomers with C60
522
Theoretical study of the properties of with pyrite and marcasite structures
523
Theoretical study of the proton exchange reaction: HCNH++HCN↔HNC+HCNH+
524
Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L = CO, SO2, CNH; L′ = PH3, CNH)
525
Theoretical study of the quadrupole-bound anion (BeO)2−
526
Theoretical study of the quantitative structure–activity relationships for the toxicity of dibenzo-p-dioxins Original Research Article
527
Theoretical study of the quenched diluted spin 2 ising ferromagnet in a transverse field
528
Theoretical study of the radiationless decay channels of triplet state norbornene
529
Theoretical Study of the Reaction Among Isocyanide, Dialkyl Acetylenedicarboxylate and Acetic Anhydride: The Investigation of the Reaction
530
Theoretical study of the reaction mechanism and kinetics of low-molecular-weight atmospheric aldehydes (C1–C4) with NO2
531
Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
532
Theoretical study of the reaction mechanism of boron atom with carbon dioxide
533
Theoretical study of the reaction mechanism of ethynyl radical with benzene and related reactions on the C8H7 potential energy surface
534
Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase
535
Theoretical study of the reaction mechanism of platinum oxide with methane
536
Theoretical study of the reaction mechanism of ScO with molecular hydrogen
537
Theoretical study of the reaction of beryllium oxide with methane
538
Theoretical study of the reaction of Fe+ with CS2 in gas phase
539
Theoretical study of the reaction of hydrogen sulfide with nitrate radical
540
Theoretical study of the reaction of hydrogen with nitric acid: ab initio MO and TST/RRKM calculations Original Research Article
541
Theoretical study of the reaction of ketenyl and nitrogen dioxide radicals (HCCO + NO2)
542
Theoretical study of the reaction of S+ with acetylene
543
Theoretical study of the reaction OH + SO → H + SO2
544
Theoretical study of the reactions M++H2O (M = Sr, Ba, La, Hf)
545
Theoretical study of the reactivity of 4d transition metal ions with N2O
546
Theoretical study of the rearrangement of Ag(NH3)2 after electronic excitation. Comparison with Na(NH3)2
547
Theoretical study of the relative stability of isomeric forms of platinum carboxamide complexes
548
Theoretical study of the relative stability of Si8H8−nLin(n = 0–8) clusters: Investigating the roles of isoelectronic H and Li atoms
549
Theoretical study of the role of natural intralayers in the band offsets of InAs/GaSb heterojunction
550
Theoretical study of the role of surface defects on the dimer dynamics on Si(0 0 1)
551
Theoretical study of the rotational structure of the γ(0, 0) band of NO. Molecular quantum defect orbital (MQDO) calculations of Einstein absorption coefficients and line-integrated rotational cross sections
552
Theoretical study of the Ru + N2 molecular interaction
553
Theoretical study of the scheelite-to-fergusonite phase transition in YLiF4 under pressure Original Research Article
554
Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability
555
Theoretical study of the Si3C2 cluster
556
Theoretical study of the simplest Xe-containing molecule: HXeH
557
Theoretical study of the singlet electronically excited states of N4
558
Theoretical Study of the SNV Reaction of Trichloroethylene (TCE) and CH3S- as a Model for Glutathione Conjugation of TCE
559
Theoretical study of the solvatochromism of a merocyanine dye Original Research Article
560
Theoretical Study of the Solvent Effect on the Stability Energies of Pyrazole and Pyrazoline
561
Theoretical study of the solvent effects on the molecular structure and vibrational spectra of 2-hydroxy-4-methyl-3-nitropyridine
562
Theoretical study of the spectroscopy of methyl substituted 2-Pyridones, tautomers and ions
563
Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes
564
Theoretical study of the Structural and Electronic Properties of the Phenol, PhenoxyPhenol-water complex and Phenoxy-water complex
565
Theoretical study of the structural and optical properties of cytosine analogues
566
Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx
567
Theoretical study of the structural properties of the Si(0 0 1)-c(4 × 2) surface and the formation of its STM images
568
Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb2SiC
569
Theoretical study of the structure and NMR properties of μ-hydrido-bridged carbocations and carbodications Original Research Article
570
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
571
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
572
Theoretical study of the structure and stability of NbxOy and NbxOy+ (x=1–3; y=2–5, 7, 8) clusters
573
Theoretical study of the structure of phenol–ammonia complexes subject to proton transfer
574
Theoretical study of the structure of propene adsorbed on Pt(1 1 1)
575
Theoretical study of the structure, bonding and electronic behaviour of sandwich complexes [M3(C7H7)2X3]− (M = Ni, Pd, Pt; X = F, Cl)
576
Theoretical study of the structure, bonding and electronic spectrum of the tetrameric copper (I) amide complex [CuN(SiMe3)2]4
577
Theoretical study of the structure, energetics and vibrational frequencies of water–acetone and water–2-butanone complexes
578
Theoretical study of the structure, IR and NMR of the bis-peroxo-oxovanadate species containing-histidine peptides
579
Theoretical study of the structure, vibrational spectra and electronic spectra of TCPP-TCPP as co-sensitized solar cells
580
Theoretical study of the structures and nonlinear optical properties of hydrogen-bonded nitroaniline systems
581
Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O
582
Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) Original Research Article
583
Theoretical study of the structures and stabilities of NaC3 isomers
584
Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
585
Theoretical study of the superoxide anion assisted firefly oxyluciferin formation
586
Theoretical study of the surface electronic structure and hydrogen adsorption properties in advanced hydrogen storage materials
587
Theoretical study of the tandem cross-linkage lesion in DNA
588
Theoretical study of the tautomerization of Carmustine in a biological media as an anticancer drug
589
Theoretical study of the temperature dependence of electrical characteristics of Schottky diodes with an inverse near-surface layer
590
Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals
591
Theoretical study of the thermochemistry and kinetics of the addition of silyl radical to ethylene
592
Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
593
Theoretical study of the third-order nonlinear optical susceptibilities for the β-phase crystal of p-NPNN
594
Theoretical study of the transesterification of triglycerides to biodiesel fuel
595
Theoretical Study of the Transfer Rate Constant for Electron at Metal /Liquid Interface.
596
Theoretical study of the transition metal ring functionalized tips of open-ended (5,5) boron nitride nanotube (BNNT) Original Research Article
597
Theoretical study of the two-photon absorption in photochromic fulgides
598
Theoretical study of the two-photon absorption properties of octupolar complexes with Cu(I), Zn(II) and Al(III) as centers and bis-cinnamaldimine as ligands
599
Theoretical study of the VUV spectroscopy of Ce3+ and Tb3+ in BaBPO5 crystal using an empirical-ab initio hybrid method
600
Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide
601
Theoretical study of the X-ray absorption spectra of small formic acid clusters
602
Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications
603
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
604
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
605
Theoretical study of thermoelectric and Hall effects in the layered cobalt oxides, image Original Research Article
606
Theoretical study of thermofrictional oscillations due to negative friction-temperature characteristic
607
Theoretical study of thiazole derivatives as chemosensors for fluoride anion
608
Theoretical study of thiol-induced reconstructions on the Au(1 1 1) surface
609
Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
610
Theoretical study of three predominant tautomers of 2-oxo-6-methylpurine and their two transition state structures
611
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
612
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
613
Theoretical study of Ti and Fe surface alloys on Al(0 0 1) substrate
614
Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives
615
Theoretical study of transient response of a rectangular latent heat thermal energy storage system with conjugate forced convection
616
Theoretical study of transition metal dimer AuM (M = 3d, 4d, 5d element)
617
Theoretical study of transverse emittance growth in a gridded electron gun
618
Theoretical study of transverse emittance growth in a gridded electron gun
619
Theoretical study of trigonal Fe3+ center in SrCl2:Fe3+system Original Research Article
620
Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods
621
Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states
622
Theoretical study of two pathways of double-bond isomerization of pentene catalyzed by zeolites
623
Theoretical study of two photochemical pathways of l-tyrosine isomerization
624
Theoretical study of two states reactivity of methane activation on iron atom and iron dimer
625
Theoretical study of two-dimensional unsteady Maxwell fluid flow over a vertical Riga plate under radiation effects
626
Theoretical study of using simulated moving bed chromatography to separate intermediately eluting target compounds
627
Theoretical study of vapor pressure of pure liquids in porous media
628
Theoretical study of vapor–liquid equilibrium inside capillary porous plates
629
Theoretical Study of Vibration Spectroscopy for Neutral and Charged Fluoranthene Molecule
630
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
631
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
632
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
633
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
634
Theoretical study of vibrational excitation of ammonia scattered from Cu Original Research Article
635
Theoretical study of vibrational relaxation and internal conversion dynamics of chlorophyll-a in ethyl acetate solvent in femtosecond laser fields
636
Theoretical study of vibrational spectra for Cl−(H2O): temperature dependence and the influence of Arn (n=1–3)
637
Theoretical study of vibrational spectra of p-tert-butylcalix[4]crown-6-ether complexed with ethyl ammonium cation
638
Theoretical study of vibronic coupling in the FCO2 radical
639
Theoretical study of water clusters: Heptamers
640
Theoretical study of water clusters: nonamers
641
Theoretical study of water clusters: octamer
642
Theoretical study of water-induced oxidation reaction on a bare Si surface: H2O + Si(1 0 0)–(2 × 1)
643
Theoretical study of weak chemical interactions in solid formamide
644
Theoretical study of work function of conducting single-walled carbon nanotubes by a non-relativistic field theory approach Original Research Article
645
Theoretical study of XPO (XZH,F,Cl,Br) molecules: Structural and molecular properties
646
Theoretical study of X-ray circular dichroism of amino acids Original Research Article
647
Theoretical study of zeatin – A plant hormone and potential drug for neural diseases – On the basis of DFT, MP2 and target docking
648
Theoretical study of ZnO (1 0 1 0) and Cu/ZnO (1 0 1 0) surfaces
649
Theoretical study of ZnO(1 0 0) and M/ZnO(1 0 0) (M = Cu, Ag and Au) surfaces with DFT approach
650
Theoretical study of β-decay of a negative tritium ion
651
Theoretical study on 1-butyl-3-methyl-4,5-dibromoimidazolium dis(trifluoromethane sulfonyl)imide and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl) imide ionic liquids
652
Theoretical study on 3-hydroxykynurenine transaminase by homology modeling and molecular dynamics
653
Theoretical study on a corrole-azafullerene dyad: Electronic structure, spectra and photoinduced electron transfer
654
Theoretical study on a cross-flow direct evaporative cooler using honeycomb paper as packing material
655
Theoretical study on a Miniature Joule–Thomson & Bernoulli Cryocooler Original Research Article
656
Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction
657
Theoretical study on a non-transmission high efficient parallel camber grinding machine
658
Theoretical study on a novel ammonia–water cogeneration system with adjustable cooling to power ratios
659
Theoretical study on a novel dual-nozzle ejector enhanced refrigeration cycle for household refrigerator-freezers
660
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
661
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
662
Theoretical study on a novel R32 refrigeration cycle with a two-stage suction ejector
663
Theoretical study on absorption and emission spectra of pyrrolo-C analogues
664
Theoretical study on absorption efficiency for a LD side-pumped Nd:YAG laser with the infinite convergence approach
665
Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface
666
Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite Original Research Article
667
Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(1 1 1) surface
668
Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 1) surface
669
Theoretical study on alkyne-linked carbazole polymers for blue-light multifunctional materials
670
Theoretical study on all-metal aromatic complexes: all-metal aromatic hydrogen bond
671
Theoretical study on all-metal aromatic complexes: interaction with small gas molecule
672
Theoretical study on ammonia cluster ions: nature of thermodynamic magic number Original Research Article
673
Theoretical study on anomalous phases in organic systems with side chains
674
Theoretical study on atomic and electronic structures of Ag-adsorbed Si NC-AFM tips
675
Theoretical study on C32 fullerenes and derivatives
676
Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation
677
Theoretical study on C60-doped polyacenic semiconductor(PAS) interacting with lithium
678
Theoretical study on cation oscillation through the calix[4]arene-bis-crown-5 cavity
679
Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm = 2(2′-pyridine)-imidazole) in excited state
680
Theoretical study on chiral recognition mechanism of ethyl-3-hydroxybutyrate with permethylated β-cyclodextrin
681
Theoretical study on coordination of CO2 to third row metal atoms (CaMn, Cu, Zn)
682
Theoretical study on coordination of CS2 to third row metal atoms (M CaMn, Cu, Zn)
683
Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?
684
Theoretical study on cracking behavior in two-phase alloys Cr–Cr2X (X=Hf, Nb, Ta, Zr)
685
Theoretical study on cross-gain modulation wavelength conversion with converted signal feedback
686
Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV–vis and IR experimental data
687
Theoretical study on cycloaddition of singlet dichlorocarbene with formaldehyde, acetaldehyde and benzaldehyde and subsequent rearrangement reactions
688
Theoretical study on diffusion mechanism of fluorine atom adsorbed on Si(111) reconstructed surface
689
Theoretical study on effects of substituent, ligand, and metal on Pd-catalyzed polymerization of norbornene
690
Theoretical study on electron correlation of 1-D (DCNQI)2M (M=Li, Ag) salts
691
Theoretical study on electronic and optical properties of In0.53Ga0.47As (1 0 0) β2 (2 × 4) surface
692
Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2
693
Theoretical study on electronic spectra and aurophilic attraction in complexes
694
Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)
695
Theoretical study on electronic structure and optical properties of Ga0.75Al0.25N(0 0 0 1) surface
696
Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with C∧N and N∧N ligands
697
Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives
698
Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine
699
Theoretical study on exciton molecule in two-dimensional systems
700
Theoretical study on feed water designs to reverse osmosis pressure vessel Original Research Article
701
Theoretical study on flueggenines A and B: A comparison of calculated spectroscopic properties with IR, UV and ECD experimental data
702
Theoretical study on frictional losses of a novel automotive swing vane compressor
703
Theoretical study on fulvic acid structure, conformation and aggregation A molecular modelling approach
704
Theoretical study on gas-phase proton transfer reactions between π-proton-donor and π-acceptor systems
705
Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
706
Theoretical study on H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding
707
Theoretical study on halide anion recognitions by pyrrole- and benzene-strapped calix[4]pyrroles
708
Theoretical study on heat transfer characteristics and performance of the flat-plate solar air heaters
709
Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease
710
Theoretical study on HNC(1Σ) production from the reaction
711
Theoretical study on hula-twist motion of penta-2,4-dieniminium on the S1 surface under isolated condition by the complete active space self-consistent field theory
712
Theoretical study on hydrogen reaction processes on H/Si(0 0 1) surface
713
Theoretical study on hydro-mechanical deep drawing process of bimetallic sheets and experimental observations
714
Theoretical study on icosahedral water clusters
715
Theoretical study on impingement heat transfer with single-phase free-surface slot jets
716
Theoretical study on interaction between CO2 and carbonyl compounds: Influence of CO2 on infrared spectroscopy and activity of CO
717
Theoretical study on interaction of different coordination modes of BH4 ligand with transition metal in [TM(BH4)(CO)4]− (TM = Cr, Mo)
718
Theoretical study on interactions between ionic liquids and organosulfur compounds
719
Theoretical Study on Interactions of β-cyclodextrin with Trans-dichloro(dipyridine) platinum(II)
720
Theoretical study on intermediate in oxygen transfer reaction in molybdoenzyme model system
721
Theoretical study on intermolecular charge transfer by ab initio molecular dynamics
722
Theoretical study on intramolecular hydrogen transfer involving amino-substituted perylenequinone
723
Theoretical study on junctions in porphyrin oligomers for nanoscale devices
724
Theoretical study on kinetics of the H2CO + O2 → HCO + HO2 reaction
725
Theoretical study on ligand exchange reaction mechanisms of iron(IV) complexes with two different group 14 element ligands, Cp(CO)FeH(EEt3)(E′Et3) with (HEEt3) (E, E′ = Si, Ge, Sn)
726
Theoretical study on line source laser-induced surface acoustic waves in two-layer structure in ablative regime
727
Theoretical study on liquid crystal cyanobiphenyls: Phase stability and phase behavior Original Research Article
728
Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
729
Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups
730
Theoretical study on magnetic properties of imidazolyl nitronyl nitroxide derivatives
731
Theoretical study on magnetic quantum tunneling of anisotropic spin systems with magnetic field
732
Theoretical study on magnetic structures of noncollinear magnets
733
Theoretical study on magneto-structural correlation in axially coordinated complexes of copper(II) with nitronyl nitroxide radical
734
Theoretical study on mechanism for NO3-initiated atmospheric oxidation of naphthalene
735
Theoretical study on mechanism of dioxygen evolution in photosystem II. II. Molecular and electronic structures at the S3 and S4 states of oxygen-evolving complex
736
Theoretical study on mechanism of reactions of triarylphosphines with S-nitrosated proteins
737
Theoretical study on mechanisms and pathways of the CF3O2 + ClO reaction
738
Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations
739
Theoretical study on membrane extraction of Cu2+ with D2EHPA in laminar flow circular tube modules Original Research Article
740
Theoretical study on microhydration of : On the number of water molecules necessary to stabilize the dianion
741
Theoretical Study on Molecular Electrostatic Potential of C78
742
Theoretical study on molecular excitation using chirped pulses in the condensed phase
743
Theoretical study on morphology of ABCD 4-miktoarm star block copolymer
744
Theoretical study on multi-effect solar distillation system driven by tidal energy Original Research Article
745
Theoretical study on multiple holes grouting with natural boundary element method
746
Theoretical study on neutron skin thickness of Ca isotopes by parity-violating electron scattering
747
Theoretical study on non-covalent functionalization of armchair carbon nanotube by tetrathiafulvalene molecule
748
Theoretical study on novel electronic properties in nanographite materials Original Research Article
749
Theoretical study on N-succinimidyl oligothiophenes: A novel class of materials for biological applications
750
Theoretical study on optoelectronic properties of Ga0.75Al0.25N (0 0 1) reconstruction surfaces
751
Theoretical study on orientations of axially coordinated imidazoles in model systems of cytochromes
752
Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell
753
Theoretical study on parity-violating electron scattering off isotonic nuclei
754
Theoretical study on PbS, PbO and their anions
755
Theoretical study on perpendicular magnetoelectric coupling in ferroelectromagnet system
756
Theoretical study on photocatalytic oxidation of VOCs using nano-TiO2 photocatalyst
757
Theoretical study on photochemical behavior of trans-2-[4′-(dimethylamino)styryl]benzothiazole
758
Theoretical study on photoemission spectra of ferromagnetic manganese pnictides
759
Theoretical study on photon emission statistics from single conjugated polymer molecules excited by laser pulses
760
Theoretical study on photophysical properties of cyclometalated cationic iridium(III) complexes containing dipyrido[3,2-f:2′,3′-h]quinoxaline ligand
761
Theoretical Study on Poiseuille Flow of Herschel-Bulkley Fluid in Porous Media
762
Theoretical study on polarizability of ethylene by path integral method
763
Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol
764
Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage
765
Theoretical study on possibility of organic metallic ferromagnetism
766
Theoretical study on potency and selectivity of novel non-peptide inhibitors of matrix metalloproteinases MMP-1 and MMP-3
767
Theoretical study on potential distribution and electroosmotic flow velocity in microscale channel
768
Theoretical study on pressurized operation of solid oxide electrolysis cells
769
Theoretical study on pure organomagnetic conductors with cluster models
770
Theoretical study on pyrazinamide adsorption onto covalently functionalized (5,5) metallic single-walled carbon nanotube
771
Theoretical study on pyrolysis and sensitivity of energetic compounds: (3) Nitro derivatives of aminobenzenes Original Research Article
772
Theoretical study on reaction of [(Ind∗)Rh(CO)2Me]BF4 with nbd
773
Theoretical study on reactions of alkene molecules on H-terminated Si(1 1 1): Density functional theory and ab initio molecular dynamics
774
Theoretical study on reactions of O3+ and N2: novel routes to dinitrogen bond activation
775
Theoretical study on reforming of CO2 catalyzed with Be
776
Theoretical study on second hyperpolarizability of copper dimer
777
Theoretical study on second hyperpolarizability of H3+ system by path integral method
778
Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair: Structre-NLO-correlation of the ion pair
779
Theoretical study on segregation of Cu, Mo and W impurities and stability of impurity–vacancy pairs in bcc Fe
780
Theoretical study on separate sensible and latent cooling air-conditioning system
781
Theoretical study on shaft-loaded blister test technique: Synchronous characterization of surface and interfacial mechanical properties
782
Theoretical study on shape control of thin cross-ply laminates using piezoelectric actuators
783
Theoretical study on stable structures and diffusion mechanisms of B in SiO2
784
Theoretical study on structural and mechanistic aspects of synthesis of a 3-aminopyrazole derivative
785
Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
786
Theoretical study on structure of boron nitride fullerenes
787
Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers
788
Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane
789
Theoretical study on structures and stability of GeSiN and GeCP radicals
790
Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (M = Cu, Ag, Au)
791
Theoretical study on sulfonated and phosphonated poly[(aryloxy)phosphazenes] as proton-conducting membranes for fuel cell applications
792
Theoretical study on tailoring symmetric and asymmetric thin films of diblock copolymers
793
Theoretical study on the (O2-HF)+ complex
794
Theoretical study on the absorption maxima of real GFPs
795
Theoretical study on the absorption spectra of pseudoisocyanine bromide (PIC-Br) molecular J-aggregates Original Research Article
796
Theoretical study on the abstract reaction of O(3P) with CHFCl2
797
Theoretical study on the acidity behavior of some N-methylpyrazole derivatives: CBS-Q method and United Atom (UA) molecular cavity effect
798
Theoretical study on the addition reaction between propadienylidene and methyleneimine
799
Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets
800
Theoretical study on the adsorption of pyridine derivatives on graphene
801
Theoretical study on the alloying behavior of γ-uranium metal: γ-uranium alloy with 3d transition metals
802
Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile
803
Theoretical study on the atmospheric formation of cis and trans-OSSO complexes
804
Theoretical study on the atmospheric reaction of SO2 with the HO2 and HO2·H2O complex formation HSO4 and H2SO3
805
Theoretical study on the bifunctional substitution reactions between gold(III) dithiocarbamate derivative Au(DMDT)Cl2 (DMDT = N,N-dimethyldithiocarbamate) and target molecules
806
Theoretical study on the body form and swimming pattern of Anomalocaris based on hydrodynamic simulation
807
Theoretical study on the CH⋯NC hydrogen bond interaction in thiophene-based molecules
808
Theoretical study on the change of the particle extinction coefficient during the aerosol dynamic processes
809
Theoretical study on the characteristics of critical heat flux in vertical narrow rectangular channels
810
Theoretical study on the chemical properties of polybrominated diphenyl ethers Original Research Article
811
Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer
812
Theoretical study on the co-crystal composed of poly(diiododiacetylene) and bis(nitrile) oxalamide Original Research Article
813
Theoretical study on the cold sandwich sheet rolling considering Coulomb friction
814
Theoretical study on the complexation of bambus[6]uril with the fluoride anion
815
Theoretical study on the consecutive 1,2-hydroboration and 1,1-organoboration reactions of alkyn-1-yl(vinyl)silane with borane
816
Theoretical study on the correlations between dye–iodine interactions and open-circuit voltages in dyes containing furan and thiophene
817
Theoretical study on the cracking reaction catalyzed by a solid acid with zeolitic structure: The catalytic cracking of 1-hexene on the surface of H-ZSM-5 Original Research Article
818
Theoretical study on the critical heat and mass transfer characteristics of a frosting tube
819
Theoretical study on the degradation reaction mechanism of elimination hydrogen fluoride from perfluoropropionic acid
820
Theoretical study on the dimerization reactions of silabenzenes
821
Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
822
Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems
823
Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides
824
Theoretical study on the double proton transfer in a hetero-hydrogen-bonded dimer of 11-propyl-6H-indolo-[2,3-b]quinoline (6HIQ) and 7-azaindole (7AI)
825
Theoretical Study on the Effect of Ambient Temperature on Absorption Coefficient
826
Theoretical study on the effect of operating conditions on performance of absorption refrigeration system
827
Theoretical study on the effective methanol decomposition on Pd(1 1 1) surface facilitated in alkaline medium
828
Theoretical study on the elastic, electronic and thermodynamic properties of trigonal-type Cr2N under high pressures
829
Theoretical study on the electron transport properties of chlorinated pentacene derivatives
830
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
831
Theoretical study on the electronic and optical properties of B-doped zinc-blende GeC
832
Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts
833
Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs
834
Theoretical study on the electronic states in hollandite vanadate K2V8O16 Original Research Article
835
Theoretical study on the electronic structure and the absorption spectra of complexes of C60 and C59N with π-extended derivatives of tetrathiafulvalene
836
Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes
837
Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin
838
Theoretical study on the electronic structures and intramolecular charge transfer of naamine A, naamidine A and naamidine G
839
Theoretical study on the electronic structures and optical properties of blue phosphorescent iridium(III) complexes
840
Theoretical study on the electronic structures and optical properties of crystal with interstitial oxygen atom
841
Theoretical study on the electronic structures and optical properties of oxadisilole-substituted acenes
842
Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands
843
Theoretical study on the electronic structures and phosphorescent properties of five bis-cyclometalated iridium(III) complexes with 2-phenylpyridinato ancillary ligand
844
Theoretical study on the electronic structures and phosphorescent properties of five bis-cyclometalated iridium(III) complexes with 2-phenylpyridinato ancillary ligand
845
Theoretical study on the electronic structures and photophysical properties of a series of dithienylbenzothiazole derivatives
846
Theoretical study on the electronic structures and photophysical properties of a series of Ir(III) complexes based on substituted 2-(pyrazol-3-yl)pyridine ligand
847
Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrafluorothiophenes as monomers for new conducting polymers
848
Theoretical study on the excited states and photodissociation mechanism of dimethyldisulfide
849
Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values
850
Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337–AN/MAN complexes
851
Theoretical study on the field dependence of the zero energy density of states in an anisotropic gap superconductors Original Research Article
852
Theoretical study on the formation of a pentacyclo-undecane cage lactam
853
Theoretical study on the formation of tetraoxygen conformational isomerism in the CO2 with O3 reaction
854
Theoretical study on the geometry dependence of the second hyperpolarizability of the allyl cation based on a numerical Liouville three-type analysis
855
Theoretical study on the ground and excited state intramolecular proton transfer in perylenequinone
856
Theoretical study on the ground electronic state of SCl+ and SCl−
857
Theoretical study on the highly chlorinated smaller fullerenes of C30–C48
858
Theoretical study on the HIV-1 integrase inhibitor 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone (5CITEP)
859
Theoretical study on the HIV-1 integrase–5CITEP complex based on polarized force fields
860
Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom
861
Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
862
Theoretical study on the influence of ancillary ligand on the energy and optical properties of heteroleptic phosphorescent Ir(III) complexes
863
Theoretical study on the initial processes of nitridation of silicon thin film
864
Theoretical Study on the Interaction between 5-Fluorouracil Anticancer Drug and Nitrosamine as a Family of Potent Carcinogenic Compounds in Different Solvents: A Quantum Chemical Study
865
Theoretical Study on the Interaction Between Dopamine and its Receptor byab initioMolecular Orbital Calculation
866
Theoretical study on the interaction between graphene divacancies and C2H2
867
Theoretical Study on the Interaction of O2 over the 110 Surface of Au and Its Effect on the Reaction of CN-
868
Theoretical study on the interaction of oxygen atom with C90 (D5h)
869
Theoretical study on the interaction of pristine, defective and strained graphene with Fen and Nin (n = 13, 38, 55) clusters
870
Theoretical study on the interaction of titanocene dichloride with deoxyguanosine monophosphate
871
Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids
872
Theoretical study on the interactions between ionic liquid and solute molecules for typical separation problems
873
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects
874
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects
875
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effectsq
876
Theoretical study on the ionic dissociation of halosulfonic acids in small water clusters
877
Theoretical study on the ionization of aniline in aqueous solutions
878
Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method Original Research Article
879
Theoretical study on the kinetics and branching ratios of the gas phase reactions of 4,4,4-trifluorobutanal (TFB) with OH radical in the temperature range of 250–400 K and atmospheric pressure
880
Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH
881
Theoretical study on the kinetics and the mechanism for the gas-phase reaction of 1-naphtylmethyl radical with molecular oxygen
882
Theoretical Study on the Kinetics of the Reaction of C2H with C2H2
883
Theoretical study on the low-lying electronic states of InN
884
Theoretical study on the magic character of In6Na2 cluster
885
Theoretical study on the mechanism and kinetics for the reaction of HNCO with CN radical: HNCO + CN → HCN + NCO or HNCO + CN → HNCN + CO?
886
Theoretical study on the mechanism and kinetics of acetaldehyde and hydroperoxyl radical: An important atmospheric reaction
887
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
888
Theoretical study on the mechanism and kinetics of the reaction of 2,2′,4,4′-tetrabrominated diphenyl ether (BDE-47) with OH radicals
889
Theoretical study on the mechanism and stereochemistry of salicylaldehyde–Al(III)-catalyzed hydrophosphonylation of benzaldehyde
890
Theoretical study on the mechanism and thermodynamic of methanethiol and ozone reaction
891
Theoretical study on the mechanism and transformation kinetics under non-isothermal conditions. Application to the crystallization of Sb0.12As0.36Se0.52 glassy alloy Original Research Article
892
Theoretical study on the mechanism for the reaction of F with CH2CHCH2Cl
893
Theoretical study on the mechanism for the reaction of OH with CH2CHCH(OH)CH3
894
Theoretical study on the mechanism of catalytic reduction of hydrazine to ammonia mediated by vanadium (III) thiolate complexes
895
Theoretical study on the mechanism of cycloaddition reaction between dimethyl germylidene and formaldehyde
896
Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations
897
Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
898
Theoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
899
Theoretical study on the mechanism of N-heterocyclic carbene catalyzed transesterification reactions
900
Theoretical study on the mechanism of reaction of CHF2 with NO2
901
Theoretical study on the mechanism of reaction of novel iminoether-containing Pt(II) anticancer drugs with biological targets
902
Theoretical study on the mechanism of rearrangement reaction catalyzed by N5-carboxyaminoimidazole ribonucleotide mutase
903
Theoretical study on the mechanism of S2 + O2 reaction
904
Theoretical study on the mechanism of selective C−F bond activation of perfluorinated toluene promoted by Co(PMe3)4
905
Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates
906
Theoretical study on the mechanism of the C2H + O reaction
907
Theoretical study on the mechanism of the domino reactions of tertiary α-cyano-enamines and dimethyl acetylenedicarboxylate
908
Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH3O with NO2
909
Theoretical study on the mechanism of the HF + HOBO reaction
910
Theoretical study on the mechanism of the HO2 plus NH2 reaction
911
Theoretical study on the mechanism of the reaction between CN and O2
912
Theoretical study on the mechanism of the reaction in gas phase
913
Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis–Hillman reaction
914
Theoretical study on the mechanism of the reaction: HCCCH2 ++C2H2→c-C3H3 ++C2H2
915
Theoretical study on the mechanism of the side reaction of 1-butyl-3-methylimidazolium cation with d-glucose
916
Theoretical study on the mechanisms of cellulose dissolution and precipitation in the phosphoric acid–acetone process
917
Theoretical study on the molecular structure and vibrational properties, NBO and HOMO–LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules
918
Theoretical study on the molecular structures and thermodynamic properties of polychlorinated pyrenes
919
Theoretical study on the multi-channel reaction of OH radical with 5-methylcytosine
920
Theoretical study on the near-resonant second hyperpolarizability (γ) of a dendritic molecular aggregate: the spatial contribution of intermolecular-interaction and relaxation to γ
921
Theoretical study on the nickel(0)-mediated coupling of carbon dioxide and benzylidenecyclopropane: Mechanism and selectivity
922
Theoretical study on the noble-gas anions F−(NgO)n (Ng = He, Ar, and Kr)
923
Theoretical study on the nucleation of Ag on Ge(0 0 1) surface
924
Theoretical study on the off-resonant polarizabilities of linear, square-lattice and dendritic molecular aggregates
925
Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)
926
Theoretical study on the one- and two-photon absorption properties of a series of octupolar oligofluorenes and dipolar analogs
927
Theoretical study on the origin of the lattice structure variation of in the iron based superconductors
928
Theoretical study on the oxidative addition of methyl fluoride to Ru+
929
Theoretical study on the performance of an integrated ground-source heat pump system in a whole year
930
Theoretical study on the photoabsorption of (M = V, Nb and Ta)
931
Theoretical study on the photochemical reactions of butadiene, cyclobutene and bicyclobutane
932
Theoretical study on the photofragment branching ratios and anisotropy parameters of ICl in the second absorption band
933
Theoretical study on the photophysical and photochemical characteristics of aluminum ion-complexed perylenequinone
934
Theoretical study on the photo-stimulated desorption of Xe from an oxidized Si(0 0 1) surface
935
Theoretical study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn2+
936
Theoretical study on the positive magnetoresistance in perovskite oxide p–n junctions
937
Theoretical study on the post-local buckling of steel plates in concrete-filled box columns
938
Theoretical study on the potential energy surface of the Si2PO system
939
Theoretical study on the potential energy surfaces of CaNC and CaCN
940
Theoretical study on the properties of some superheavy nuclei Original Research Article
941
Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions
942
Theoretical study on the reaction mechanism of + SCX (X = O, S)
943
Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase
944
Theoretical study on the reaction mechanism of CH3CH2O radical with NO
945
Theoretical study on the reaction mechanism of CO2 hydrogenation to methanol
946
Theoretical study on the reaction mechanism of proton transfer in formamide
947
Theoretical study on the reaction mechanism of Sc atoms with carbon dioxide
948
Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms
949
Theoretical study on the reaction of magnesium with water in the gas-phase
950
Theoretical study on the reaction of PH+ with H2O
951
Theoretical study on the reaction of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS+ + CO2 → ScO+ + COS in the gas phase
952
Theoretical study on the reaction of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS++COS→ScO++CS2 in the gas phase
953
Theoretical study on the reaction of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS++H2O→LaO++H2S in the gas phase
954
Theoretical study on the reaction path dynamics and rate constants for the hydrogen-abstraction reaction of atomic O (3P) with CH2FCl
955
Theoretical study on the reaction route for the major liquid product from pyrolysis of triethylamine
956
Theoretical study on the reaction route for the major liquid product from pyrolysis of triethylamine
957
Theoretical study on the reactivity of Lewis pairs PR3/B(C6F5)3 (R = Me, Ph, tBu, C6F5)
958
Theoretical Study on the Reactivity of Phenyl Cation with a Propyl Group at Ortho-Position
959
Theoretical study on the reactivity of the surface of pure oxides: The Influence of the support and oxygen vacancies
960
Theoretical study on the reduction behaviour of sulphur containing heterocycles. I Cleavage reaction of the C–S bond in the dibenzo[b,e]thiepinonesulphone class
961
Theoretical study on the relation between structural and optical properties in Si nanostructures
962
Theoretical study on the reversible storage of H2 by BeO
963
Theoretical study on the RXeXeR′ species
964
Theoretical study on the sandwich clusters of Nan(COT)m by density functional method Original Research Article
965
Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods
966
Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect
967
Theoretical study on the second-order nonlinear optical properties of gold (III) alkyl complexes
968
Theoretical study on the selectivity of the insertion xenon atom into hypohalous acids
969
Theoretical study on the SiH4−nCln (n = 0–4) reaction mechanisms for polysilicon production process
970
Theoretical study on the singlet potential energy surface of CHOP system
971
Theoretical study on the solvent influence on 1,2,3-triazole tautomeric equilibrium. A comparison of incremental microsolvation and continuum solvation model approaches
972
Theoretical study on the specific role of superfine char surface oxygen—NO consumption mechanism
973
Theoretical study on the spin states and intra-cluster spin relaxation of the one-dimensional metal–benzene sandwich clusters: M2(C6H6)3 (M = Sc, Ti, V)
974
Theoretical study on the stabilities of N-terminal partial chains from apo-myoglobin
975
Theoretical study on the stability of PsBr and PsI with second-order correlation energies
976
Theoretical study on the structural and antioxidant properties of some recently synthesised 2,4,5-trimethoxy chalcones
977
Theoretical study on the structural dependency of the exciton migration of a denritic molecular aggregate
978
Theoretical study on the structural phase transition of Si(1 1 1)3×3-Ag surface
979
Theoretical Study on the Structure and ElectronicProperties of New Materials Based on Thiophene andOxadiazole
980
Theoretical study on the structure for R2Co17 (R=Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) and R2Co17T (T=Be, C) Original Research Article
981
Theoretical study on the structure of phosphonyl radicals
982
Theoretical study on the structure–reactivity relationships of acetylacetone–Fe catalyst modified by ionic compound in C–H activation reaction
983
Theoretical Study on the Structures and Absorption Properties of Yellow Azomethine Dyes
984
Theoretical Study on the Structures and Absorption Properties of Yellow Azomethine Dyes
985
Theoretical study on the structures and isomerization of silylenoid [(tert-butoxy)diphenylsilyl]lithium
986
Theoretical study on the structures and vibrational spectra of the H2SO4–(CO2)x (x=1, 2) hydrogen bonded complexes
987
Theoretical study on the structures, isomerization, and stability of [Si, C, N, S] isomers
988
Theoretical study on the structures, properties and spectroscopies of fullerene derivatives C66X4 (X = H, F, Cl) Original Research Article
989
Theoretical study on the substitution and insertion reactions of silylenoid H2SiLiF with CH3XHn−1 (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)
990
Theoretical study on the superfluid density of the superconducting MNCl (M=Hf, Zr) Original Research Article
991
Theoretical study on the temperature-induced structural transition of the Si(1 1 3) surface
992
Theoretical study on the thermal decomposition mechanism of 3,3′-dinitro-4,4′-azoxyfurazan
993
Theoretical study on the thermal decomposition of pyridine
994
Theoretical study on the thermal decomposition of thiourea
995
Theoretical study on the transient process in a microwave gun with a thermionic cathode
996
Theoretical study on the transient process in a microwave gun with a thermionic cathode
997
Theoretical study on the translation and rotation of an elliptic camphor particle
998
Theoretical study on the tunneling spectrum of quasi-one dimensional organic superconductors (TMTSF)2X
999
Theoretical study on the unimolecular decomposition of proline
1000
Theoretical study on the α-proton hfs constant in methylsilyl radicals
