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1
Theoretical study of evaporation heat transfer in horizontal microfin tubes: stratified flow model
2
Theoretical study of exchange coupling constants in an Fe19 complex Original Research Article
3
Theoretical study of F−–(H2)n and Cl−–(H2)n (n = 1–8) anion complexes
4
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
5
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
6
Theoretical study of field emission currents from W(001) surface
7
Theoretical Study of First Singlet Excited State of ParaSubstituted Platinabenzene Complexes
8
Theoretical study of flashing and water hammer in a supercritical water cycle during pressure drop Original Research Article
9
Theoretical study of flow ripple for an aviation axial-piston pump with damping holes in the valve plate
10
Theoretical study of fluorescence of self-assembling helical supramolecular aggregates
11
Theoretical study of fluorescence resonant energy transfer dynamics in individual semiconductor nanocrystal–DNA–dye conjugates
12
Theoretical study of formation of pores in elastic solids: particulate composites, rubber toughened polymers, crazin
13
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
14
Theoretical study of F-type color center in rutile TiO2
15
Theoretical study of functionalized single-walled carbon nanotube (5, 5) with Mitoxantrone drug
16
Theoretical study of GaInNAs-GaAs-based semiconductor optical amplifiers
17
Theoretical study of gas-phase acidity, pKa, lipophilicity, and solubility of some biologically active sulfonamides Original Research Article
18
Theoretical study of Ge5H5+ isomers
19
Theoretical study of geometric and electronic structures, and anion PES of the (n = 5–11; m = 1–3) clusters
20
Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs
21
Theoretical study of geometrical effect on the deoxygenation of epoxide by singlet carbenes
22
Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters
23
Theoretical Study of Global Solar Radiation on Horizontal Area for Determination of Direct and Diffuse Solar Radiation
24
Theoretical study of ground state and high-pressure phase of platinum carbide Original Research Article
25
Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon
26
Theoretical study of H2 dissociation on a ZrO2 cluster
27
Theoretical study of H2 permeation through supported Pd-based membranes Original Research Article
28
Theoretical study of H2O dissociation and CO oxidation on Pt2Mo(111)
29
Theoretical study of helium insertion and diffusion in 3C-SiC
30
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
31
Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters
32
Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?
33
Theoretical study of hydrogen adsorption on Co clusters
34
Theoretical study of hydrogen adsorption on graphitic materials
35
Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters
36
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster
37
Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface
38
Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids
39
Theoretical study of hydrogen bonded complexes of dimethyl disulfide or dimethyl peroxide with nitric acid
40
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
41
Theoretical study of hydrogen flow in porous medium of local Sweileh Sand
42
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
43
Theoretical study of hydrogenated 3C–SiC(0 0 1)-(2 × 1) surface
44
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces
45
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
46
Theoretical Study of Hydrolysis Mechanism of Khellin
47
Theoretical study of hydrolysis reactions of tetravalent thorium ion
48
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
49
Theoretical study of hypericin
50
Theoretical study of hyperpolarizabilities of aminobenzodifuranone
51
Theoretical study of III–V yttrium compounds
52
Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography
53
Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion–guanine tetrad
54
Theoretical Study of Indirect Heating Temperature Swing Adsorption in an Adsorbent Coated Finned Tube Heat Exchanger
55
Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
56
Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs
57
THEORETICAL STUDY OF INTEGRATED CROWN ETHERS and THEIR COMPLEXES WITH SOME TRANSITION and LANTHANIDE IONS
58
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface
59
Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
60
Theoretical study of interaction of amide molecules with kaolinite
61
Theoretical study of interaction of formamide with kaolinite
62
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
63
Theoretical study of interactions between the Si(1 1 1) surface and metal atoms
64
Theoretical Study of Intermediates in the Urate Oxidase Reaction
65
Theoretical study of intermolecular interactions in nanoporous networks on boron doped silicon surface
66
Theoretical study of intermolecular magnetic interaction of chromium(V)–nitrido complex self-assembly with tetradentate Schiff base ligand
67
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
68
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group
69
Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Original Research Article
70
Theoretical study of intracellular stress fiber orientation under cyclic deformation
71
Theoretical study of intramolecular charge transfer in π-conjugated oligomers
72
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
73
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
74
Theoretical study of isomeric branching in the isoprene–OH reaction: implications to final product yields in isoprene oxidation
75
Theoretical study of isomeric structures and low-lying electronic states of the vinyl radical C2H3 Original Research Article
76
Theoretical study of lattice stability and selective doping effects of V4+ and Tb4+ in the ZrGeO4 lattice
77
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
78
Theoretical study of local crystal structure in KZnF3:Fe3+ system Original Research Article
79
Theoretical study of local lattice structure of Fe3+–V cd and Fe3+–Li+ systems in RbCdF3 and CsCdF3 crystals
80
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
81
Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series Original Research Article
82
Theoretical study of lower electronic excitation spectra of [(Re6S8)Cl6]3−
83
Theoretical study of low-index surfaces of trigonal B2O3
84
Theoretical study of low-lying electronic states of BP molecule
85
Theoretical study of low-lying electronic states of CuO and CuO−
86
Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential
87
Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I)
88
Theoretical Study of M2X4 (M=C, X=H, F and Cl) Structures by using HOMO, LUMO, NBO and NMR analysis
89
Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds
90
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
91
Theoretical study of magnetic properties and hyperfine interactions in σ-FeV alloys
92
Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center
93
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
94
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
95
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
96
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
97
Theoretical study of mechanisms responsible for emission of highly excited metal atoms
98
Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
99
Theoretical study of mesoscopic stochastic mechanism and effects of finite size on cell cycle of fission yeast
100
Theoretical study of metal–insulator transition in rhombohedral vanadium sesquioxide Original Research Article
101
Theoretical study of methane adsorption on perfect and defective Ni(1 1 1) surfaces
102
Theoretical study of methane reforming on molybdenum carbide Original Research Article
103
Theoretical study of micro- and macroscopic processes developing in solid fuels during combustion
104
Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)
105
THEORETICAL STUDY OF MICROWAVE TRANSISTOR AMPLIFIER DESIGN IN THE CONJUGATELY CHARACTERISTIC-IMPEDANCE TRANSMISSION LINE (CCITL) SYSTEM USING A BILINEAR TRANSFORMATION APPROACH
106
Theoretical study of misfit dislocation in interface dynamics
107
Theoretical Study of Mixed MLaX4 (M = Na, K, Cs; X = F, Cl, Br, I) Rare Earth/Alkali Metal Halide Complexes
108
Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions
109
Theoretical study of molecular dynamics in model base pairs
110
Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr
111
Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
112
Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
113
Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
114
Theoretical study of moving force identification on continuous bridges
115
Theoretical study of multicomponent continuous countercurrent chromatography based on connected 4-zone units
116
Theoretical study of multicomponent soil vapor extraction: propagation of evaporation–condensation fronts
117
Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method Original Research Article
118
Theoretical study of multi-stage flash distillation using solar energy
119
Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters
120
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
121
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
122
Theoretical study of nanotube growth in terms of frontier density distribution
123
Theoretical study of negative thermal expansion mechanism of ZnF2
124
Theoretical study of neutrino scattering off the stable even Mo isotopes at low and intermediate energies
125
Theoretical Study of New Derivative of Cefotaxime-Amic Acid as a Corrosion Inhibitor
126
Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)
127
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface Review Article
128
Theoretical study of NMR relaxation due to rattling phonons Original Research Article
129
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
130
Theoretical Study of NO2 Adsorption on a Transition-Metal Zeolite Model
131
Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2
132
Theoretical study of nonlinear magnetoelectric response in laminated magnetoelectric composites
133
Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
134
Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10)
135
Theoretical study of OH addition reaction to toluene
136
Theoretical study of OH addition to α-pinene and β-pinene
137
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
138
Theoretical study of optical absorption in cadmium sulphoselenide doped silicate glass
139
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
140
Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations
141
Theoretical Study of Optical Field Distribution of TeO2 Modulator Diffraction
142
Theoretical study of optoelectronic properties of GaAs1−xBix alloys using valence band anticrossing model
143
Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors
144
Theoretical study of oscillatory phenomena in a horizontal closed-loop pulsating heat pipe with asymmetrical arrayed minichannel
145
Theoretical study of oxidation–reduction reaction of Fe2O3 supported on MgO during chemical looping combustion
146
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
147
Theoretical study of oxygen adsorption on boron-doped graphite
148
Theoretical study of PbO and the PbO anion
149
Theoretical study of perfluorinated oligothiophenes: electronic and structural properties
150
Theoretical study of phase diagram of electron-doped cuprates
151
Theoretical study of phase separation in Cd1−xZnxO alloys
152
Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype
153
Theoretical study of phenylene ethynylene macromolecules
154
Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences
155
Theoretical study of photoinduced ring-isomerization in the 1,2,4-oxadiazole series
156
Theoretical study of phototoxic reactions of psoralens
157
Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation
158
Theoretical study of pion damage in A3B5 compounds
159
Theoretical study of pion damage in A3B5 compounds
160
Theoretical study of point defects in crystalline zircon
161
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
162
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
163
Theoretical study of polymer brushes by a new numerical mean field theory
164
Theoretical study of polymeric metal clad optical waveguide polarizer
165
Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure
166
Theoretical study of preparative chromatography using closed-loop recycling with an initial gradient
167
Theoretical study of processes of multiple excitation/ionization in 2σ-photoabsorption of the CO molecule
168
Theoretical study of propene adsorbed on sulphated Pt(1 1 1)
169
Theoretical study of propene metathesis proceeding on monomeric Mo centers of molybdena–alumina catalysts
170
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters
171
Theoretical study of protonation effects in polyaniline oligomers
172
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
173
Theoretical study of quantum and thermal properties of particles’ bound state in quantum disks
174
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
175
Theoretical study of radiationless deactivation of a series of coumarin derivatives
176
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
177
Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I)
178
Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
179
Theoretical study of Re(IV) and Ru(II) bis-isocyanide complexes and their reactivity in cycloaddition reactions with nitrones
180
Theoretical study of reaction mechanism for NCO + HCNO
181
Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxlated Si(1 0 0) surfaces
182
Theoretical study of reaction mechanisms revisited: The importance of spin-forbidden and roaming dynamics processes
183
Theoretical study of reactions of atomic carbon with some π-systems
184
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
185
Theoretical study of redox induced isomerizations, structure and bonding of nitrile, isocyanide and carbonyl complexes of rhenium
186
Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube
187
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
188
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
189
Theoretical study of resonant X-ray emission in f and d electron systems—impurity Anderson model and effects of translational symmetry Original Research Article
190
Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium
191
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
192
Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase
193
Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
194
Theoretical study of selective hydrogenation in a mixture of acetylene and ethylene over Fe@W(1 1 1) bimetallic surfaces Original Research Article
195
Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
196
Theoretical study of Si3H3+ and Ge3H3+ isomers
197
Theoretical study of sila-adamantane
198
Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)
199
Theoretical study of soft-to-hard transition of copper-filled carbon nanotubes
200
Theoretical study of solid back-up rings for elastomeric seals in hydraulic actuators
201
Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO)
202
Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
203
Theoretical Study of Solvent-Exchange Reactions on Hexasolvated Divalent Cations in the First Transition Series: Model Calculation of a Hydrogen Cyanide Exchange
204
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
205
Theoretical study of some bis-verdazyl diradicals: singlet–triplet energy gap
206
Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
207
Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2
208
Theoretical study of spin-alignment control in molecular magnets
209
Theoretical study of spiropentane, spiropentene and spiropentadiene
210
Theoretical study of spiropyran–merocyanine thermal isomerization
211
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
212
Theoretical study of stability of graphite intercalation compounds with Brønsted acids Original Research Article
213
Theoretical study of stability problems for transport in a deformable microfabricated channel
214
Theoretical study of stationary points of the MgSiO3 molecule
215
Theoretical study of statistical fractal model with applications to mineral resource prediction
216
Theoretical study of strained porous graphene structures and their gas separation properties Original Research Article
217
Theoretical Study of Strengthening for Increased Shear Bearing Capacity
218
Theoretical study of stress transfer in carbon nanotube reinforced polymer matrix composites
219
Theoretical Study of Stress-Modulated Growth in the Aorta
220
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
221
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
222
Theoretical study of structural, electronic and thermal properties of Zn1−xBexS ternary alloy
223
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds
224
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys
225
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys Original Research Article
226
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide
227
Theoretical study of structure and lattice vibrations of R3Co11−xFexB4 (R=Nd, Gd) Original Research Article
228
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
229
Theoretical study of structure and thermodynamic properties of YC2
230
Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
231
Theoretical study of structure, energetic and intramolecular hydrogen transfer of hypocrellin A
232
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
233
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives Original Research Article
234
Theoretical study of structures and dynamic properties of Sc3@C82
235
Theoretical study of structures, energetics and vibrational properties of BC2H3 species Original Research Article
236
Theoretical study of structures, energetics and vibrational properties of BC2H5 species Original Research Article
237
Theoretical study of subporphyrins
238
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
239
Theoretical Study of Substituted Polyacetylenes
240
Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)
241
THEORETICAL STUDY OF SUPERCONDUCTING ANNULAR RING MICROSTRIP ANTENNA WITH SEVERAL DIELECTRIC LAYERS
242
Theoretical Study of Surface Plasmons with Phase Singularities Generated by Evanescent Bessel Beams
243
Theoretical study of temperature dependent acoustic attenuation and non-linearity parameters in alkali metal hydride and deuteride
244
Theoretical study of temperature dependent lattice anharmonicity in TlCl and TlBr
245
Theoretical study of temperature elevation at muscle/bone interface during ultrasound hyperthermia
246
Theoretical study of temperature induced phase transitions in poly(β-benzyl-l-aspartate) and itʹs copolymer
247
Theoretical study of temperature induced transition and hyper stability of collagen mimics
248
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
249
Theoretical study of tetrahedrane derivatives
250
Theoretical study of the (110) surface of Sn1 - xTixO2 solid solutions with different distribution and content of Ti
251
Theoretical study of the [ClHCl] pre-reactive complex
252
Theoretical study of the 3p-hole lifetime widths of atomic and metallic Zn
253
Theoretical study of the A 1Π–X 1Σ+ transition in C2B− Original Research Article
254
Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
255
Theoretical study of the absorption spectrum of the pseudorotating Na3(B) Original Research Article
256
Theoretical study of the accuracy of the elution by characteristic points method for bi-Langmuir isotherms
257
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
258
Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(1 1 1)
259
Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface
260
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 I. Equilibrium adsorption positions
261
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 II. Surface diffusion
262
Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)
263
Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces
264
Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface
265
Theoretical study of the adsorption of lithium fluoride molecules at the (111) surface of CaF2
266
Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
267
Theoretical study of the adsorption of rhodium on a TiO2(1 1 0)-1 × 1 surface
268
Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes
269
Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
270
Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structures
271
Theoretical study of the AlxGa1−xN alloys
272
Theoretical Study of the Anticancer Properties of Iproplatin Drug and Comparison with Cis- Diamine- dichloro Platinum (II) (CDDP)
273
Theoretical study of the application of porous membrane reactor to oxidative dehydrogenation of n-butane
274
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharides
275
Theoretical study of the Au/TiO2(1 1 0) interface
276
Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3
277
Theoretical study of the B3Σu−−X3Σg− and B″3Πu−X3Σg − band systems of S2
278
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
279
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
280
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
281
Theoretical study of the bonding capabilities of 1,4-diaza-1,3-butadiene and cis-1,3-butadiene ligands in cyclopentadienyl tantalum(V) complexes
282
Theoretical study of the C3Cl radical and its cation
283
Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite
284
Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article
285
Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
286
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
287
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
288
Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes
289
Theoretical study of the complex between formic acid and argon
290
Theoretical study of the complex between formic acid and argon
291
Theoretical study of the complex between formic acid and argonq
292
Theoretical study of the complexes of tyrosine and tryptophan with biologically important metal cations in aqueous solutions
293
Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
294
Theoretical study of the continual reassessment method
295
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
296
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
297
Theoretical study of the correlation between superoxide anion consumption and firefly luciferin chemiluminescence
298
Theoretical study of the counting efficiency of an API aerosizer™
299
Theoretical study of the cracking mechanisms of linear α-olefins catalyzed by zeolites
300
Theoretical study of the crystal field excitations in CoO Original Research Article
301
Theoretical study of the CuRu+H2 molecular interaction
302
Theoretical study of the cycloaddition of nitrones to cinnamonitrile: effect of Lewis acid coordination on the selectivity of the reaction
303
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
304
Theoretical study of the d10–s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
305
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
306
Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine
307
Theoretical study of the decaying convective turbulence in a shear-buoyancy PBL
308
Theoretical study of the decay-out spin of superdeformed bands in the Dy and Hg regions Original Research Article
309
Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin
310
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
311
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
312
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
313
Theoretical study of the discrete and continuum spectrum of BeH
314
Theoretical study of the doping effect on the phonon dispersion of metallic carbon nanotubes
315
Theoretical study of the dynamics of H + alkane reactions
316
Theoretical study of the effect of Casimir attraction on the pull-in behavior of beam-type NEMS using modified Adomian method
317
Theoretical study of the effect of Casimir force, elastic boundary conditions and size dependency on the pull-in instability of beam-type NEMS
318
Theoretical study of the effect of hydrogen addition to natural gas-fueled direct-injection engines
319
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
320
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
321
Theoretical study of the effect of nickel and tin doping in copper clusters
322
Theoretical study of the effect of reagent rotation and vibration on the reactions of Cl+H2 and Cl+HD Original Research Article
323
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J) Original Research Article
324
Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers
325
Theoretical study of the effect of stress-dependent remodeling on arterial geometry under hypertensive conditions
326
Theoretical Study of the Effect of the Coupling Constant Strength on the Photons RateYield for Quark Gluon Interaction
327
Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol
328
Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms
329
Theoretical study of the effective thermal conductivity of graphite foam based on a unit cell model
330
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
331
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
332
Theoretical study of the effects of nonlinear viscous damping on vibration isolation of sdof systems
333
Theoretical study of the effects of pilot fuel quantity and its injection timing on the performance and emissions of a dual fuel diesel engine
334
THEORETICAL STUDY OF THE EFFECTS OF SPINNING TRIANGLE HORIZONTAL OFFSET ON YARN TORQUE
335
Theoretical study of the effects of spin-orbit coupling on the valence photoelectron spectrum of HfCl4
336
THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT and QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE
337
Theoretical study of the efficient fluorescence quenching process of the firefly luciferin
338
Theoretical study of the elastic constants of off-stoichiometric alloys
339
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
340
Theoretical study of the electrokinetic and electrochemical behaviors of two-layer composite membranes
341
Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3
342
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
343
Theoretical study of the electron-donating effects of thiourea ligands in catalysis
344
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
345
Theoretical study of the electronic ground state of iron(II) porphine
346
Theoretical study of the electronic states of Zr5
347
Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating
348
Theoretical study of the electronic structure of a tetragonal chromium(III) complex
349
Theoretical study of the electronic structure of iridium monoxide
350
Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article
351
Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules
352
Theoretical study of the electronic structure of the Ba2 molecule Original Research Article
353
Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article
354
Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface
355
Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−
356
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
357
Theoretical study of the energy spectra of multiphoton above-threshold dissociation of H2+ in intense laser fields
358
Theoretical study of the ethanol steam reforming in a parallel channel reactor
359
Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian
360
Theoretical study of the ethylene radical cation: geometry and hyperfine structure Original Research Article
361
Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin Original Research Article
362
Theoretical study of the excited-state proton-transfer threshold in 1-naphthol–ammonia complexes
363
Theoretical study of the expansion of supercritical water in a capillary device at the output of a hydrothermal oxidation process
364
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion Original Research Article
365
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
366
Theoretical study of the femtosecond-resolved photoelectron spectrum of the anion
367
Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
368
Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)
369
Theoretical study of the flow rate toward the right heart territory in case of total occlusion of the right coronary artery
370
Theoretical study of the Fluorine doped anatase surfaces
371
Theoretical study of the formation mechanism of laser-induced aluminum plasmas using Nd:YAG fundamental, second or third harmonics
372
Theoretical study of the formation of a GaAs bilayer on Si(1 1 1)
373
Theoretical study of the formation of the α-cyclodextrin hexahydrate
374
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
375
Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
376
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
377
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
378
Theoretical study of the He I photoelectron spectra of HBS and FBS
379
Theoretical study of the hydroboration reaction of disilenes with borane
380
Theoretical study of the hydrogen adsorption on AlB nanowire
381
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
382
Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH2BH3–NH3BH3
383
Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
384
Theoretical study of the hydrolysis of sulfur tetrafluoride
385
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
386
Theoretical study of the induced attachment of benzene to Si(1 1 1) 7 × 7
387
Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate
388
Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1
389
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces
390
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?
391
Theoretical study of the influence of small angle scattering on diffraction enhanced imaging
392
Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
393
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2
394
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article
395
Theoretical study of the initial oxidation processes on the Si(0 0 1) surface
396
Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes
397
Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane
398
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
399
Theoretical study of the interaction d10–s2 between Pt(0) and Tl(I) on the [Pt(PH3)3Tl]+ complex
400
Theoretical study of the interaction of alkali-metal atoms with CO2
401
Theoretical study of the interaction of benzene with platinum atom and cation
402
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
403
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
404
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
405
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride
406
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
407
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine
408
Theoretical study of the ionization potential of thymine: effect of adding conjugated functional groups
409
Theoretical study of the isomerization of TaC+n (n = 7−13) cations
410
Theoretical study of the isotope effects in the non-adiabatic reaction of Ar+(J) with H2, D2, HD Original Research Article
411
Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4
412
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene
413
Theoretical study of the light scattering from gold nanotubes: Effects of wall thickness
414
Theoretical study of the limitation of frequency excursion in hysteresis-mode boost-converter input stages in high power-factor AC-fed power supplies
415
Theoretical study of the low lying states of Al2As: Towards a reliable description
416
Theoretical study of the low-energy BiN spectrum
417
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
418
Theoretical study of the low-lying electronic spectrum of C22+ Original Research Article
419
Theoretical study of the low-lying electronic states of CCCF radical and its ions
420
Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article
421
Theoretical study of the low-lying electronic states of the CN2+ dication
422
Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines Original Research Article
423
Theoretical study of the low-lying excited states of cyclopropane and annelated derivatives Original Research Article
424
Theoretical study of the magnetic properties of bis(ethylenediseleno)tetrathiafulvalene (BEST) with the octahedral anions hexacyanoferrate(III) and nitroprusside
425
Theoretical study of the mechanism of branching rearrangement of carbenium ions Original Research Article
426
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine’s undergoing enzymatic catalysis
427
Theoretical study of the mechanism of proton transfer in tautomeric systems: Alloxan
428
Theoretical study of the mechanisms and rate constants on the reaction of H2CNH with O(3P)
429
Theoretical study of the methyl peroxy self-reaction: the intermediate structure
430
Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire
431
Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites
432
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
433
Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction
434
Theoretical study of the molecular properties and the formation kinetics of the FS(O2)OCO radical
435
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
436
Theoretical study of the molecular structure for zirconium complexes
437
Theoretical study of the Mo–Ru sigma phase
438
Theoretical study of the Mo–Ru sigma phase
439
Theoretical study of the mutarotation of erythrose and threose: acid catalysis Original Research Article
440
Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
441
Theoretical study of the neuromedin U-8 (NmU-8) neuropeptide from porcine spinal cord
442
Theoretical study of the Ni growth on Pt stepped surfaces
443
Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds
444
Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings
445
Theoretical study of the O(3P) + HCNO reaction
446
Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene
447
Theoretical study of the OH addition to the β-pinene
448
Theoretical study of the OH+NO2 reaction: formation of nitric acid and the hydroperoxyl radical Original Research Article
449
Theoretical study of the one- and two-photon absorption properties of two series of fluorene derivatives
450
Theoretical study of the optical absorption behavior of Au/Ag core–shell nanoparticles
451
Theoretical study of the optical absorption properties of Au–Ag bimetallic nanospheres
452
Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density
453
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
454
Theoretical study of the pathway for diazine ring formation in a series of 4-dimethylaminonaphthalic acid derivatives under Vilsmeier-Haack reaction conditions
455
Theoretical study of the Pb(II)–catechol system in dilute aqueous solution: Complex structure and metal coordination sphere determination
456
Theoretical study of the pentanitrogen cation (N5+)
457
Theoretical study of the performance of a novel PV/e roof module for heat pump operation
458
Theoretical study of the performance of activated carbon in the presence of binary vapor mixtures Original Research Article
459
Theoretical study of the phonon properties of SrS
460
Theoretical study of the photodetachment of OHCl−
461
Theoretical study of the photodetachment spectroscopy of
462
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
463
Theoretical study of the photoionization shape resonances of cobaltocene and nickelocene Original Research Article
464
Theoretical study of the physical properties of binary SimCn (image) clusters: An ab initio study
465
Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon
466
Theoretical study of the position of the transition state for unimolecular reactions: an entropy model
467
Theoretical study of the positron surface state at an alkali-metal surface
468
Theoretical study of the potential energy surface of diglyme
469
Theoretical study of the powder behavior of porous particles in a flame during plasma spraying
470
Theoretical study of the properties of a modulated fast-flow CO2 laser
471
Theoretical study of the properties of adenine amino acid tetomers with C60
472
Theoretical study of the properties of with pyrite and marcasite structures
473
Theoretical study of the proton exchange reaction: HCNH++HCN↔HNC+HCNH+
474
Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L = CO, SO2, CNH; L′ = PH3, CNH)
475
Theoretical study of the quadrupole-bound anion (BeO)2−
476
Theoretical study of the quantitative structure–activity relationships for the toxicity of dibenzo-p-dioxins Original Research Article
477
Theoretical study of the quenched diluted spin 2 ising ferromagnet in a transverse field
478
Theoretical study of the radiationless decay channels of triplet state norbornene
479
Theoretical Study of the Reaction Among Isocyanide, Dialkyl Acetylenedicarboxylate and Acetic Anhydride: The Investigation of the Reaction
480
Theoretical study of the reaction mechanism and kinetics of low-molecular-weight atmospheric aldehydes (C1–C4) with NO2
481
Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
482
Theoretical study of the reaction mechanism of boron atom with carbon dioxide
483
Theoretical study of the reaction mechanism of ethynyl radical with benzene and related reactions on the C8H7 potential energy surface
484
Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase
485
Theoretical study of the reaction mechanism of platinum oxide with methane
486
Theoretical study of the reaction mechanism of ScO with molecular hydrogen
487
Theoretical study of the reaction of beryllium oxide with methane
488
Theoretical study of the reaction of Fe+ with CS2 in gas phase
489
Theoretical study of the reaction of hydrogen sulfide with nitrate radical
490
Theoretical study of the reaction of hydrogen with nitric acid: ab initio MO and TST/RRKM calculations Original Research Article
491
Theoretical study of the reaction of ketenyl and nitrogen dioxide radicals (HCCO + NO2)
492
Theoretical study of the reaction of S+ with acetylene
493
Theoretical study of the reaction OH + SO → H + SO2
494
Theoretical study of the reactions M++H2O (M = Sr, Ba, La, Hf)
495
Theoretical study of the reactivity of 4d transition metal ions with N2O
496
Theoretical study of the rearrangement of Ag(NH3)2 after electronic excitation. Comparison with Na(NH3)2
497
Theoretical study of the relative stability of isomeric forms of platinum carboxamide complexes
498
Theoretical study of the relative stability of Si8H8−nLin(n = 0–8) clusters: Investigating the roles of isoelectronic H and Li atoms
499
Theoretical study of the role of natural intralayers in the band offsets of InAs/GaSb heterojunction
500
Theoretical study of the role of surface defects on the dimer dynamics on Si(0 0 1)
501
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
502
Theoretical study of the Ru + N2 molecular interaction
503
Theoretical study of the scheelite-to-fergusonite phase transition in YLiF4 under pressure Original Research Article
504
Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability
505
Theoretical study of the Si3C2 cluster
506
Theoretical study of the simplest Xe-containing molecule: HXeH
507
Theoretical study of the singlet electronically excited states of N4
508
Theoretical Study of the SNV Reaction of Trichloroethylene (TCE) and CH3S- as a Model for Glutathione Conjugation of TCE
509
Theoretical study of the solvatochromism of a merocyanine dye Original Research Article
510
Theoretical Study of the Solvent Effect on the Stability Energies of Pyrazole and Pyrazoline
511
Theoretical study of the solvent effects on the molecular structure and vibrational spectra of 2-hydroxy-4-methyl-3-nitropyridine
512
Theoretical study of the spectroscopy of methyl substituted 2-Pyridones, tautomers and ions
513
Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes
514
Theoretical study of the Structural and Electronic Properties of the Phenol, PhenoxyPhenol-water complex and Phenoxy-water complex
515
Theoretical study of the structural and optical properties of cytosine analogues
516
Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx
517
Theoretical study of the structural properties of the Si(0 0 1)-c(4 × 2) surface and the formation of its STM images
518
Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb2SiC
519
Theoretical study of the structure and NMR properties of μ-hydrido-bridged carbocations and carbodications Original Research Article
520
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
521
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
522
Theoretical study of the structure and stability of NbxOy and NbxOy+ (x=1–3; y=2–5, 7, 8) clusters
523
Theoretical study of the structure of phenol–ammonia complexes subject to proton transfer
524
Theoretical study of the structure of propene adsorbed on Pt(1 1 1)
525
Theoretical study of the structure, bonding and electronic behaviour of sandwich complexes [M3(C7H7)2X3]− (M = Ni, Pd, Pt; X = F, Cl)
526
Theoretical study of the structure, bonding and electronic spectrum of the tetrameric copper (I) amide complex [CuN(SiMe3)2]4
527
Theoretical study of the structure, energetics and vibrational frequencies of water–acetone and water–2-butanone complexes
528
Theoretical study of the structure, IR and NMR of the bis-peroxo-oxovanadate species containing-histidine peptides
529
Theoretical study of the structure, vibrational spectra and electronic spectra of TCPP-TCPP as co-sensitized solar cells
530
Theoretical study of the structures and nonlinear optical properties of hydrogen-bonded nitroaniline systems
531
Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O
532
Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) Original Research Article
533
Theoretical study of the structures and stabilities of NaC3 isomers
534
Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
535
Theoretical study of the superoxide anion assisted firefly oxyluciferin formation
536
Theoretical study of the surface electronic structure and hydrogen adsorption properties in advanced hydrogen storage materials
537
Theoretical study of the tandem cross-linkage lesion in DNA
538
Theoretical study of the tautomerization of Carmustine in a biological media as an anticancer drug
539
Theoretical study of the temperature dependence of electrical characteristics of Schottky diodes with an inverse near-surface layer
540
Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals
541
Theoretical study of the thermochemistry and kinetics of the addition of silyl radical to ethylene
542
Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
543
Theoretical study of the third-order nonlinear optical susceptibilities for the β-phase crystal of p-NPNN
544
Theoretical study of the transesterification of triglycerides to biodiesel fuel
545
Theoretical Study of the Transfer Rate Constant for Electron at Metal /Liquid Interface.
546
Theoretical study of the transition metal ring functionalized tips of open-ended (5,5) boron nitride nanotube (BNNT) Original Research Article
547
Theoretical study of the two-photon absorption in photochromic fulgides
548
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
549
Theoretical study of the VUV spectroscopy of Ce3+ and Tb3+ in BaBPO5 crystal using an empirical-ab initio hybrid method
550
Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide
551
Theoretical study of the X-ray absorption spectra of small formic acid clusters
552
Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications
553
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
554
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
555
Theoretical study of thermoelectric and Hall effects in the layered cobalt oxides, image Original Research Article
556
Theoretical study of thermofrictional oscillations due to negative friction-temperature characteristic
557
Theoretical study of thiazole derivatives as chemosensors for fluoride anion
558
Theoretical study of thiol-induced reconstructions on the Au(1 1 1) surface
559
Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
560
Theoretical study of three predominant tautomers of 2-oxo-6-methylpurine and their two transition state structures
561
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
562
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
563
Theoretical study of Ti and Fe surface alloys on Al(0 0 1) substrate
564
Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives
565
Theoretical study of transient response of a rectangular latent heat thermal energy storage system with conjugate forced convection
566
Theoretical study of transition metal dimer AuM (M = 3d, 4d, 5d element)
567
Theoretical study of transverse emittance growth in a gridded electron gun
568
Theoretical study of transverse emittance growth in a gridded electron gun
569
Theoretical study of trigonal Fe3+ center in SrCl2:Fe3+system Original Research Article
570
Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods
571
Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states
572
Theoretical study of two pathways of double-bond isomerization of pentene catalyzed by zeolites
573
Theoretical study of two photochemical pathways of l-tyrosine isomerization
574
Theoretical study of two states reactivity of methane activation on iron atom and iron dimer
575
Theoretical study of two-dimensional unsteady Maxwell fluid flow over a vertical Riga plate under radiation effects
576
Theoretical study of using simulated moving bed chromatography to separate intermediately eluting target compounds
577
Theoretical study of vapor pressure of pure liquids in porous media
578
Theoretical study of vapor–liquid equilibrium inside capillary porous plates
579
Theoretical Study of Vibration Spectroscopy for Neutral and Charged Fluoranthene Molecule
580
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
581
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
582
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
583
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
584
Theoretical study of vibrational excitation of ammonia scattered from Cu Original Research Article
585
Theoretical study of vibrational relaxation and internal conversion dynamics of chlorophyll-a in ethyl acetate solvent in femtosecond laser fields
586
Theoretical study of vibrational spectra for Cl−(H2O): temperature dependence and the influence of Arn (n=1–3)
587
Theoretical study of vibrational spectra of p-tert-butylcalix[4]crown-6-ether complexed with ethyl ammonium cation
588
Theoretical study of vibronic coupling in the FCO2 radical
589
Theoretical study of water clusters: Heptamers
590
Theoretical study of water clusters: nonamers
591
Theoretical study of water clusters: octamer
592
Theoretical study of water-induced oxidation reaction on a bare Si surface: H2O + Si(1 0 0)–(2 × 1)
593
Theoretical study of weak chemical interactions in solid formamide
594
Theoretical study of work function of conducting single-walled carbon nanotubes by a non-relativistic field theory approach Original Research Article
595
Theoretical study of XPO (XZH,F,Cl,Br) molecules: Structural and molecular properties
596
Theoretical study of X-ray circular dichroism of amino acids Original Research Article
597
Theoretical study of zeatin – A plant hormone and potential drug for neural diseases – On the basis of DFT, MP2 and target docking
598
Theoretical study of ZnO (1 0 1 0) and Cu/ZnO (1 0 1 0) surfaces
599
Theoretical study of ZnO(1 0 0) and M/ZnO(1 0 0) (M = Cu, Ag and Au) surfaces with DFT approach
600
Theoretical study of β-decay of a negative tritium ion
601
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
602
Theoretical study on 3-hydroxykynurenine transaminase by homology modeling and molecular dynamics
603
Theoretical study on a corrole-azafullerene dyad: Electronic structure, spectra and photoinduced electron transfer
604
Theoretical study on a cross-flow direct evaporative cooler using honeycomb paper as packing material
605
Theoretical study on a Miniature Joule–Thomson & Bernoulli Cryocooler Original Research Article
606
Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction
607
Theoretical study on a non-transmission high efficient parallel camber grinding machine
608
Theoretical study on a novel ammonia–water cogeneration system with adjustable cooling to power ratios
609
Theoretical study on a novel dual-nozzle ejector enhanced refrigeration cycle for household refrigerator-freezers
610
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
611
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
612
Theoretical study on a novel R32 refrigeration cycle with a two-stage suction ejector
613
Theoretical study on absorption and emission spectra of pyrrolo-C analogues
614
Theoretical study on absorption efficiency for a LD side-pumped Nd:YAG laser with the infinite convergence approach
615
Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface
616
Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite Original Research Article
617
Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(1 1 1) surface
618
Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 1) surface
619
Theoretical study on alkyne-linked carbazole polymers for blue-light multifunctional materials
620
Theoretical study on all-metal aromatic complexes: all-metal aromatic hydrogen bond
621
Theoretical study on all-metal aromatic complexes: interaction with small gas molecule
622
Theoretical study on ammonia cluster ions: nature of thermodynamic magic number Original Research Article
623
Theoretical study on anomalous phases in organic systems with side chains
624
Theoretical study on atomic and electronic structures of Ag-adsorbed Si NC-AFM tips
625
Theoretical study on C32 fullerenes and derivatives
626
Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation
627
Theoretical study on C60-doped polyacenic semiconductor(PAS) interacting with lithium
628
Theoretical study on cation oscillation through the calix[4]arene-bis-crown-5 cavity
629
Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm = 2(2′-pyridine)-imidazole) in excited state
630
Theoretical study on chiral recognition mechanism of ethyl-3-hydroxybutyrate with permethylated β-cyclodextrin
631
Theoretical study on coordination of CO2 to third row metal atoms (CaMn, Cu, Zn)
632
Theoretical study on coordination of CS2 to third row metal atoms (M CaMn, Cu, Zn)
633
Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?
634
Theoretical study on cracking behavior in two-phase alloys Cr–Cr2X (X=Hf, Nb, Ta, Zr)
635
Theoretical study on cross-gain modulation wavelength conversion with converted signal feedback
636
Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV–vis and IR experimental data
637
Theoretical study on cycloaddition of singlet dichlorocarbene with formaldehyde, acetaldehyde and benzaldehyde and subsequent rearrangement reactions
638
Theoretical study on diffusion mechanism of fluorine atom adsorbed on Si(111) reconstructed surface
639
Theoretical study on effects of substituent, ligand, and metal on Pd-catalyzed polymerization of norbornene
640
Theoretical study on electron correlation of 1-D (DCNQI)2M (M=Li, Ag) salts
641
Theoretical study on electronic and optical properties of In0.53Ga0.47As (1 0 0) β2 (2 × 4) surface
642
Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2
643
Theoretical study on electronic spectra and aurophilic attraction in complexes
644
Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)
645
Theoretical study on electronic structure and optical properties of Ga0.75Al0.25N(0 0 0 1) surface
646
Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with C∧N and N∧N ligands
647
Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives
648
Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine
649
Theoretical study on exciton molecule in two-dimensional systems
650
Theoretical study on feed water designs to reverse osmosis pressure vessel Original Research Article
651
Theoretical study on flueggenines A and B: A comparison of calculated spectroscopic properties with IR, UV and ECD experimental data
652
Theoretical study on frictional losses of a novel automotive swing vane compressor
653
Theoretical study on fulvic acid structure, conformation and aggregation A molecular modelling approach
654
Theoretical study on gas-phase proton transfer reactions between π-proton-donor and π-acceptor systems
655
Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
656
Theoretical study on H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding
657
Theoretical study on halide anion recognitions by pyrrole- and benzene-strapped calix[4]pyrroles
658
Theoretical study on heat transfer characteristics and performance of the flat-plate solar air heaters
659
Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease
660
Theoretical study on HNC(1Σ) production from the reaction
661
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
662
Theoretical study on hydrogen reaction processes on H/Si(0 0 1) surface
663
Theoretical study on hydro-mechanical deep drawing process of bimetallic sheets and experimental observations
664
Theoretical study on icosahedral water clusters
665
Theoretical study on impingement heat transfer with single-phase free-surface slot jets
666
Theoretical study on interaction between CO2 and carbonyl compounds: Influence of CO2 on infrared spectroscopy and activity of CO
667
Theoretical study on interaction of different coordination modes of BH4 ligand with transition metal in [TM(BH4)(CO)4]− (TM = Cr, Mo)
668
Theoretical study on interactions between ionic liquids and organosulfur compounds
669
Theoretical Study on Interactions of β-cyclodextrin with Trans-dichloro(dipyridine) platinum(II)
670
Theoretical study on intermediate in oxygen transfer reaction in molybdoenzyme model system
671
Theoretical study on intermolecular charge transfer by ab initio molecular dynamics
672
Theoretical study on intramolecular hydrogen transfer involving amino-substituted perylenequinone
673
Theoretical study on junctions in porphyrin oligomers for nanoscale devices
674
Theoretical study on kinetics of the H2CO + O2 → HCO + HO2 reaction
675
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)
676
Theoretical study on line source laser-induced surface acoustic waves in two-layer structure in ablative regime
677
Theoretical study on liquid crystal cyanobiphenyls: Phase stability and phase behavior Original Research Article
678
Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
679
Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups
680
Theoretical study on magnetic properties of imidazolyl nitronyl nitroxide derivatives
681
Theoretical study on magnetic quantum tunneling of anisotropic spin systems with magnetic field
682
Theoretical study on magnetic structures of noncollinear magnets
683
Theoretical study on magneto-structural correlation in axially coordinated complexes of copper(II) with nitronyl nitroxide radical
684
Theoretical study on mechanism for NO3-initiated atmospheric oxidation of naphthalene
685
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
686
Theoretical study on mechanism of reactions of triarylphosphines with S-nitrosated proteins
687
Theoretical study on mechanisms and pathways of the CF3O2 + ClO reaction
688
Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations
689
Theoretical study on membrane extraction of Cu2+ with D2EHPA in laminar flow circular tube modules Original Research Article
690
Theoretical study on microhydration of : On the number of water molecules necessary to stabilize the dianion
691
Theoretical Study on Molecular Electrostatic Potential of C78
692
Theoretical study on molecular excitation using chirped pulses in the condensed phase
693
Theoretical study on morphology of ABCD 4-miktoarm star block copolymer
694
Theoretical study on multi-effect solar distillation system driven by tidal energy Original Research Article
695
Theoretical study on multiple holes grouting with natural boundary element method
696
Theoretical study on neutron skin thickness of Ca isotopes by parity-violating electron scattering
697
Theoretical study on non-covalent functionalization of armchair carbon nanotube by tetrathiafulvalene molecule
698
Theoretical study on novel electronic properties in nanographite materials Original Research Article
699
Theoretical study on N-succinimidyl oligothiophenes: A novel class of materials for biological applications
700
Theoretical study on optoelectronic properties of Ga0.75Al0.25N (0 0 1) reconstruction surfaces
701
Theoretical study on orientations of axially coordinated imidazoles in model systems of cytochromes
702
Theoretical study on oxidation reaction mechanism on Au catalyst in direct alkaline fuel cell
703
Theoretical study on parity-violating electron scattering off isotonic nuclei
704
Theoretical study on PbS, PbO and their anions
705
Theoretical study on perpendicular magnetoelectric coupling in ferroelectromagnet system
706
Theoretical study on photocatalytic oxidation of VOCs using nano-TiO2 photocatalyst
707
Theoretical study on photochemical behavior of trans-2-[4′-(dimethylamino)styryl]benzothiazole
708
Theoretical study on photoemission spectra of ferromagnetic manganese pnictides
709
Theoretical study on photon emission statistics from single conjugated polymer molecules excited by laser pulses
710
Theoretical study on photophysical properties of cyclometalated cationic iridium(III) complexes containing dipyrido[3,2-f:2′,3′-h]quinoxaline ligand
711
Theoretical Study on Poiseuille Flow of Herschel-Bulkley Fluid in Porous Media
712
Theoretical study on polarizability of ethylene by path integral method
713
Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol
714
Theoretical study on porphyrin based covalent organic polyhedra as a hydrogen storage
715
Theoretical study on possibility of organic metallic ferromagnetism
716
Theoretical study on potency and selectivity of novel non-peptide inhibitors of matrix metalloproteinases MMP-1 and MMP-3
717
Theoretical study on potential distribution and electroosmotic flow velocity in microscale channel
718
Theoretical study on pressurized operation of solid oxide electrolysis cells
719
Theoretical study on pure organomagnetic conductors with cluster models
720
Theoretical study on pyrazinamide adsorption onto covalently functionalized (5,5) metallic single-walled carbon nanotube
721
Theoretical study on pyrolysis and sensitivity of energetic compounds: (3) Nitro derivatives of aminobenzenes Original Research Article
722
Theoretical study on reaction of [(Ind∗)Rh(CO)2Me]BF4 with nbd
723
Theoretical study on reactions of alkene molecules on H-terminated Si(1 1 1): Density functional theory and ab initio molecular dynamics
724
Theoretical study on reactions of O3+ and N2: novel routes to dinitrogen bond activation
725
Theoretical study on reforming of CO2 catalyzed with Be
726
Theoretical study on second hyperpolarizability of copper dimer
727
Theoretical study on second hyperpolarizability of H3+ system by path integral method
728
Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair: Structre-NLO-correlation of the ion pair
729
Theoretical study on segregation of Cu, Mo and W impurities and stability of impurity–vacancy pairs in bcc Fe
730
Theoretical study on separate sensible and latent cooling air-conditioning system
731
Theoretical study on shaft-loaded blister test technique: Synchronous characterization of surface and interfacial mechanical properties
732
Theoretical study on shape control of thin cross-ply laminates using piezoelectric actuators
733
Theoretical study on stable structures and diffusion mechanisms of B in SiO2
734
Theoretical study on structural and mechanistic aspects of synthesis of a 3-aminopyrazole derivative
735
Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
736
Theoretical study on structure of boron nitride fullerenes
737
Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers
738
Theoretical study on structures and properties of lantern-like compounds derived from ammonia borane
739
Theoretical study on structures and stability of GeSiN and GeCP radicals
740
Theoretical study on structures, binding energies and vibrational spectra of M+(H2O)2Ar (M = Cu, Ag, Au)
741
Theoretical study on sulfonated and phosphonated poly[(aryloxy)phosphazenes] as proton-conducting membranes for fuel cell applications
742
Theoretical study on tailoring symmetric and asymmetric thin films of diblock copolymers
743
Theoretical study on the (O2-HF)+ complex
744
Theoretical study on the absorption maxima of real GFPs
745
Theoretical study on the absorption spectra of pseudoisocyanine bromide (PIC-Br) molecular J-aggregates Original Research Article
746
Theoretical study on the abstract reaction of O(3P) with CHFCl2
747
Theoretical study on the acidity behavior of some N-methylpyrazole derivatives: CBS-Q method and United Atom (UA) molecular cavity effect
748
Theoretical study on the addition reaction between propadienylidene and methyleneimine
749
Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets
750
Theoretical study on the adsorption of pyridine derivatives on graphene
751
Theoretical study on the alloying behavior of γ-uranium metal: γ-uranium alloy with 3d transition metals
752
Theoretical study on the aminolysis of p-substituted phenyl acetates with dimeric ammonia in vacuo and acetonitrile
753
Theoretical study on the atmospheric formation of cis and trans-OSSO complexes
754
Theoretical study on the atmospheric reaction of SO2 with the HO2 and HO2·H2O complex formation HSO4 and H2SO3
755
Theoretical study on the bifunctional substitution reactions between gold(III) dithiocarbamate derivative Au(DMDT)Cl2 (DMDT = N,N-dimethyldithiocarbamate) and target molecules
756
Theoretical study on the body form and swimming pattern of Anomalocaris based on hydrodynamic simulation
757
Theoretical study on the CH⋯NC hydrogen bond interaction in thiophene-based molecules
758
Theoretical study on the change of the particle extinction coefficient during the aerosol dynamic processes
759
Theoretical study on the characteristics of critical heat flux in vertical narrow rectangular channels
760
Theoretical study on the chemical properties of polybrominated diphenyl ethers Original Research Article
761
Theoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer
762
Theoretical study on the co-crystal composed of poly(diiododiacetylene) and bis(nitrile) oxalamide Original Research Article
763
Theoretical study on the cold sandwich sheet rolling considering Coulomb friction
764
Theoretical study on the complexation of bambus[6]uril with the fluoride anion
765
Theoretical study on the consecutive 1,2-hydroboration and 1,1-organoboration reactions of alkyn-1-yl(vinyl)silane with borane
766
Theoretical study on the correlations between dye–iodine interactions and open-circuit voltages in dyes containing furan and thiophene
767
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
768
Theoretical study on the critical heat and mass transfer characteristics of a frosting tube
769
Theoretical study on the degradation reaction mechanism of elimination hydrogen fluoride from perfluoropropionic acid
770
Theoretical study on the dimerization reactions of silabenzenes
771
Theoretical study on the diradical characters and third-order nonlinear optical properties of cyclic thiazyl diradical compounds
772
Theoretical study on the diradical characters and third-order nonlinear optical properties of transition-metal heterodinuclear systems
773
Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides
774
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)
775
Theoretical Study on the Effect of Ambient Temperature on Absorption Coefficient
776
Theoretical study on the effect of operating conditions on performance of absorption refrigeration system
777
Theoretical study on the effective methanol decomposition on Pd(1 1 1) surface facilitated in alkaline medium
778
Theoretical study on the elastic, electronic and thermodynamic properties of trigonal-type Cr2N under high pressures
779
Theoretical study on the electron transport properties of chlorinated pentacene derivatives
780
Theoretical study on the electronic and molecular properties of ground and excited states of ethylenedioxythiophene and styrenesulphonic acid
781
Theoretical study on the electronic and optical properties of B-doped zinc-blende GeC
782
Theoretical study on the electronic and optical properties of Ce3+-doped TiO2 photocatalysts
783
Theoretical study on the electronic properties and stabilities of low-index surfaces of WC polymorphs
784
Theoretical study on the electronic states in hollandite vanadate K2V8O16 Original Research Article
785
Theoretical study on the electronic structure and the absorption spectra of complexes of C60 and C59N with π-extended derivatives of tetrathiafulvalene
786
Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes
787
Theoretical study on the electronic structure, formation and absorption spectra of lithium, sodium and potassium complexes of N-confused tetraphenylporphyrin
788
Theoretical study on the electronic structures and intramolecular charge transfer of naamine A, naamidine A and naamidine G
789
Theoretical study on the electronic structures and optical properties of blue phosphorescent iridium(III) complexes
790
Theoretical study on the electronic structures and optical properties of crystal with interstitial oxygen atom
791
Theoretical study on the electronic structures and optical properties of oxadisilole-substituted acenes
792
Theoretical study on the electronic structures and phosphorescence properties of five osmium(II) complexes with different P^P ancillary ligands
793
Theoretical study on the electronic structures and phosphorescent properties of five bis-cyclometalated iridium(III) complexes with 2-phenylpyridinato ancillary ligand
794
Theoretical study on the electronic structures and phosphorescent properties of five bis-cyclometalated iridium(III) complexes with 2-phenylpyridinato ancillary ligand
795
Theoretical study on the electronic structures and photophysical properties of a series of dithienylbenzothiazole derivatives
796
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
797
Theoretical study on the electronic, structural, properties and reactivity of a series of mono-, di-, tri- and tetrafluorothiophenes as monomers for new conducting polymers
798
Theoretical study on the excited states and photodissociation mechanism of dimethyldisulfide
799
Theoretical study on the excited states of heteroarene chromophores: Comparison of calculated and experimental values
800
Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337–AN/MAN complexes
801
Theoretical study on the field dependence of the zero energy density of states in an anisotropic gap superconductors Original Research Article
802
Theoretical study on the formation of a pentacyclo-undecane cage lactam
803
Theoretical study on the formation of tetraoxygen conformational isomerism in the CO2 with O3 reaction
804
Theoretical study on the geometry dependence of the second hyperpolarizability of the allyl cation based on a numerical Liouville three-type analysis
805
Theoretical study on the ground and excited state intramolecular proton transfer in perylenequinone
806
Theoretical study on the ground electronic state of SCl+ and SCl−
807
Theoretical study on the highly chlorinated smaller fullerenes of C30–C48
808
Theoretical study on the HIV-1 integrase inhibitor 1-(5-chloroindol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)-propenone (5CITEP)
809
Theoretical study on the HIV-1 integrase–5CITEP complex based on polarized force fields
810
Theoretical study on the hydrogen abstraction reaction of CH3CH2F (HFC-161) with Cl atom
811
Theoretical study on the hydrogen abstraction reactions of CF3CHFCF3 and CF3CF2CHF2 with X atoms (X = F, Cl, and Br)
812
Theoretical study on the influence of ancillary ligand on the energy and optical properties of heteroleptic phosphorescent Ir(III) complexes
813
Theoretical study on the initial processes of nitridation of silicon thin film
814
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
815
Theoretical Study on the Interaction Between Dopamine and its Receptor byab initioMolecular Orbital Calculation
816
Theoretical study on the interaction between graphene divacancies and C2H2
817
Theoretical Study on the Interaction of O2 over the 110 Surface of Au and Its Effect on the Reaction of CN-
818
Theoretical study on the interaction of oxygen atom with C90 (D5h)
819
Theoretical study on the interaction of pristine, defective and strained graphene with Fen and Nin (n = 13, 38, 55) clusters
820
Theoretical study on the interaction of titanocene dichloride with deoxyguanosine monophosphate
821
Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids
822
Theoretical study on the interactions between ionic liquid and solute molecules for typical separation problems
823
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects
824
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effects
825
Theoretical study on the intramolecular hydrogen bond in chloro-substituted N,N-dimethylaminomethylphenols. I. Structural effectsq
826
Theoretical study on the ionic dissociation of halosulfonic acids in small water clusters
827
Theoretical study on the ionization of aniline in aqueous solutions
828
Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method Original Research Article
829
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
830
Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH
831
Theoretical study on the kinetics and the mechanism for the gas-phase reaction of 1-naphtylmethyl radical with molecular oxygen
832
Theoretical Study on the Kinetics of the Reaction of C2H with C2H2
833
Theoretical study on the low-lying electronic states of InN
834
Theoretical study on the magic character of In6Na2 cluster
835
Theoretical study on the mechanism and kinetics for the reaction of HNCO with CN radical: HNCO + CN → HCN + NCO or HNCO + CN → HNCN + CO?
836
Theoretical study on the mechanism and kinetics of acetaldehyde and hydroperoxyl radical: An important atmospheric reaction
837
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
838
Theoretical study on the mechanism and kinetics of the reaction of 2,2′,4,4′-tetrabrominated diphenyl ether (BDE-47) with OH radicals
839
Theoretical study on the mechanism and stereochemistry of salicylaldehyde–Al(III)-catalyzed hydrophosphonylation of benzaldehyde
840
Theoretical study on the mechanism and thermodynamic of methanethiol and ozone reaction
841
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
842
Theoretical study on the mechanism for the reaction of F with CH2CHCH2Cl
843
Theoretical study on the mechanism for the reaction of OH with CH2CHCH(OH)CH3
844
Theoretical study on the mechanism of catalytic reduction of hydrazine to ammonia mediated by vanadium (III) thiolate complexes
845
Theoretical study on the mechanism of cycloaddition reaction between dimethyl germylidene and formaldehyde
846
Theoretical study on the mechanism of double proton transfer in porphycene by path-integral molecular dynamics simulations
847
Theoretical study on the mechanism of epoxy cured with tryptophan in the presence of 2,4,5-triphenylimidazole as a catalyst
848
Theoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
849
Theoretical study on the mechanism of N-heterocyclic carbene catalyzed transesterification reactions
850
Theoretical study on the mechanism of reaction of CHF2 with NO2
851
Theoretical study on the mechanism of reaction of novel iminoether-containing Pt(II) anticancer drugs with biological targets
852
Theoretical study on the mechanism of rearrangement reaction catalyzed by N5-carboxyaminoimidazole ribonucleotide mutase
853
Theoretical study on the mechanism of S2 + O2 reaction
854
Theoretical study on the mechanism of selective C−F bond activation of perfluorinated toluene promoted by Co(PMe3)4
855
Theoretical study on the mechanism of stable phosphorus ylides derived from 5-aminoindazole in the presence of different dialkyl acetyelenedicarboxylates
856
Theoretical study on the mechanism of the C2H + O reaction
857
Theoretical study on the mechanism of the domino reactions of tertiary α-cyano-enamines and dimethyl acetylenedicarboxylate
858
Theoretical study on the mechanism of the gas-phase radical–radical reaction of CH3O with NO2
859
Theoretical study on the mechanism of the HF + HOBO reaction
860
Theoretical study on the mechanism of the HO2 plus NH2 reaction
861
Theoretical study on the mechanism of the reaction between CN and O2
862
Theoretical study on the mechanism of the reaction in gas phase
863
Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis–Hillman reaction
864
Theoretical study on the mechanism of the reaction: HCCCH2 ++C2H2→c-C3H3 ++C2H2
865
Theoretical study on the mechanism of the side reaction of 1-butyl-3-methylimidazolium cation with d-glucose
866
Theoretical study on the mechanisms of cellulose dissolution and precipitation in the phosphoric acid–acetone process
867
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
868
Theoretical study on the molecular structures and thermodynamic properties of polychlorinated pyrenes
869
Theoretical study on the multi-channel reaction of OH radical with 5-methylcytosine
870
Theoretical study on the near-resonant second hyperpolarizability (γ) of a dendritic molecular aggregate: the spatial contribution of intermolecular-interaction and relaxation to γ
871
Theoretical study on the nickel(0)-mediated coupling of carbon dioxide and benzylidenecyclopropane: Mechanism and selectivity
872
Theoretical study on the noble-gas anions F−(NgO)n (Ng = He, Ar, and Kr)
873
Theoretical study on the nucleation of Ag on Ge(0 0 1) surface
874
Theoretical study on the off-resonant polarizabilities of linear, square-lattice and dendritic molecular aggregates
875
Theoretical study on the OH-initiated atmospheric reaction of 1,1,1-trichloro-2,2-bis(4-chlorophenyl) ethane (DDT)
876
Theoretical study on the one- and two-photon absorption properties of a series of octupolar oligofluorenes and dipolar analogs
877
Theoretical study on the origin of the lattice structure variation of in the iron based superconductors
878
Theoretical study on the oxidative addition of methyl fluoride to Ru+
879
Theoretical study on the performance of an integrated ground-source heat pump system in a whole year
880
Theoretical study on the photoabsorption of (M = V, Nb and Ta)
881
Theoretical study on the photochemical reactions of butadiene, cyclobutene and bicyclobutane
882
Theoretical study on the photofragment branching ratios and anisotropy parameters of ICl in the second absorption band
883
Theoretical study on the photophysical and photochemical characteristics of aluminum ion-complexed perylenequinone
884
Theoretical study on the photo-stimulated desorption of Xe from an oxidized Si(0 0 1) surface
885
Theoretical study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn2+
886
Theoretical study on the positive magnetoresistance in perovskite oxide p–n junctions
887
Theoretical study on the post-local buckling of steel plates in concrete-filled box columns
888
Theoretical study on the potential energy surface of the Si2PO system
889
Theoretical study on the potential energy surfaces of CaNC and CaCN
890
Theoretical study on the properties of some superheavy nuclei Original Research Article
891
Theoretical study on the reaction mechanism for the hydrolysis of esters and amides under acidic conditions
892
Theoretical study on the reaction mechanism of + SCX (X = O, S)
893
Theoretical study on the reaction mechanism of BH2 + and ethylene in gas-phase
894
Theoretical study on the reaction mechanism of CH3CH2O radical with NO
895
Theoretical study on the reaction mechanism of CO2 hydrogenation to methanol
896
Theoretical study on the reaction mechanism of proton transfer in formamide
897
Theoretical study on the reaction mechanism of Sc atoms with carbon dioxide
898
Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms
899
Theoretical study on the reaction of magnesium with water in the gas-phase
900
Theoretical study on the reaction of PH+ with H2O
901
Theoretical study on the reaction of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS+ + CO2 → ScO+ + COS in the gas phase
902
Theoretical study on the reaction of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS++COS→ScO++CS2 in the gas phase
903
Theoretical study on the reaction of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS++H2O→LaO++H2S in the gas phase
904
Theoretical study on the reaction path dynamics and rate constants for the hydrogen-abstraction reaction of atomic O (3P) with CH2FCl
905
Theoretical study on the reaction route for the major liquid product from pyrolysis of triethylamine
906
Theoretical study on the reaction route for the major liquid product from pyrolysis of triethylamine
907
Theoretical study on the reactivity of Lewis pairs PR3/B(C6F5)3 (R = Me, Ph, tBu, C6F5)
908
Theoretical Study on the Reactivity of Phenyl Cation with a Propyl Group at Ortho-Position
909
Theoretical study on the reactivity of the surface of pure oxides: The Influence of the support and oxygen vacancies
910
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
911
Theoretical study on the relation between structural and optical properties in Si nanostructures
912
Theoretical study on the reversible storage of H2 by BeO
913
Theoretical study on the RXeXeR′ species
914
Theoretical study on the sandwich clusters of Nan(COT)m by density functional method Original Research Article
915
Theoretical study on the second hyperpolarizabilities of tetrathiafulvalene (TTF) and tetrathiapentalene (TTP) using highly correlated ab initio MO and the density functional theory methods
916
Theoretical study on the second hyperpolarizability of open-shell singlet one-dimensional systems with a charged defect
917
Theoretical study on the second-order nonlinear optical properties of gold (III) alkyl complexes
918
Theoretical study on the selectivity of the insertion xenon atom into hypohalous acids
919
Theoretical study on the SiH4−nCln (n = 0–4) reaction mechanisms for polysilicon production process
920
Theoretical study on the singlet potential energy surface of CHOP system
921
Theoretical study on the solvent influence on 1,2,3-triazole tautomeric equilibrium. A comparison of incremental microsolvation and continuum solvation model approaches
922
Theoretical study on the specific role of superfine char surface oxygen—NO consumption mechanism
923
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)
924
Theoretical study on the stabilities of N-terminal partial chains from apo-myoglobin
925
Theoretical study on the stability of PsBr and PsI with second-order correlation energies
926
Theoretical study on the structural and antioxidant properties of some recently synthesised 2,4,5-trimethoxy chalcones
927
Theoretical study on the structural dependency of the exciton migration of a denritic molecular aggregate
928
Theoretical study on the structural phase transition of Si(1 1 1)3×3-Ag surface
929
Theoretical Study on the Structure and ElectronicProperties of New Materials Based on Thiophene andOxadiazole
930
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
931
Theoretical study on the structure of phosphonyl radicals
932
Theoretical study on the structure–reactivity relationships of acetylacetone–Fe catalyst modified by ionic compound in C–H activation reaction
933
Theoretical Study on the Structures and Absorption Properties of Yellow Azomethine Dyes
934
Theoretical Study on the Structures and Absorption Properties of Yellow Azomethine Dyes
935
Theoretical study on the structures and isomerization of silylenoid [(tert-butoxy)diphenylsilyl]lithium
936
Theoretical study on the structures and vibrational spectra of the H2SO4–(CO2)x (x=1, 2) hydrogen bonded complexes
937
Theoretical study on the structures, isomerization, and stability of [Si, C, N, S] isomers
938
Theoretical study on the structures, properties and spectroscopies of fullerene derivatives C66X4 (X = H, F, Cl) Original Research Article
939
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)
940
Theoretical study on the superfluid density of the superconducting MNCl (M=Hf, Zr) Original Research Article
941
Theoretical study on the temperature-induced structural transition of the Si(1 1 3) surface
942
Theoretical study on the thermal decomposition mechanism of 3,3′-dinitro-4,4′-azoxyfurazan
943
Theoretical study on the thermal decomposition of pyridine
944
Theoretical study on the thermal decomposition of thiourea
945
Theoretical study on the transient process in a microwave gun with a thermionic cathode
946
Theoretical study on the transient process in a microwave gun with a thermionic cathode
947
Theoretical study on the translation and rotation of an elliptic camphor particle
948
Theoretical study on the tunneling spectrum of quasi-one dimensional organic superconductors (TMTSF)2X
949
Theoretical study on the unimolecular decomposition of proline
950
Theoretical study on the α-proton hfs constant in methylsilyl radicals
951
Theoretical study on thermal conductivities of silica aerogel composite insulating material
952
Theoretical study on thermal decomposition kinetics of allyl formates in the gas phase
953
Theoretical study on thermal stability of molten salt for solar thermal power
954
Theoretical study on thermochemical parameters and pKa values for fluorinated isomers of toluene
955
Theoretical study on thermochemical parameters of chlorinated isomers of acetophenone
956
Theoretical study on thermoelectric properties of Mg2Si and comparison to experiments
957
Theoretical study on thin-film formation by parallel molecular dynamics simulation
958
Theoretical study on third-order nonlinear optical properties in hexagonal graphene nanoflakes: Edge shape effect
959
Theoretical study on three-membered silametallacycles toward MeOH: Mechanisms on formation of ring-opening products
960
Theoretical study on travelling web dynamics and instability under non-homogeneous tension
961
Theoretical study on travelling web dynamics and instability under non-homogeneous tension
962
Theoretical study on triplet superconducting phase and other phases in hole-doped ferromagnetic systems
963
Theoretical study on two-dimensional aerodynamic characteristics of unsteady wings
964
Theoretical study on two-photon absorption for symmetric molecular systems composed of charged groups linked with a π-conjugated bridge
965
Theoretical study on ultrafast intersystem crossing of chromium(III) acetylacetonate
966
Theoretical study on van der Waals and charge transfer interactions between molecules
967
Theoretical study on vapour phase Beckmann rearrangement of cyclohexanone oxime over a high silica MFI zeolite
968
Theoretical study on wave-absorption properties of a structure with left- and right-handed materials
969
Theoretical study on β-H elimination in Heck reactions of heterocyclic substrates
970
Theoretical study revealing the functioning of a novel combination of catalytic motifs in histone deacetylase Original Research Article
971
Theoretical study the trap and carrier-density dependent electron mobility in pentacene ab-plane by the steady master equation
972
Theoretical study TPA properties of a series of two-dimensional charge-transfer derivatives Original Research Article
973
Theoretical study with rovibrational and dipole moment calculation of the LaO molecule
974
Theoretical study, modeling and simulation of SL quantum cascade lasers
975
Theoretical summary of Hard Probes 2010
976
Theoretical summary of the conference Original Research Article
977
Theoretical support for using the Δf(r) descriptor
978
Theoretical surface temperatures generated from sliding contact of pure metallic elements
979
Theoretical survey of the NH+CH3 potential energy surface in relation to Titan atmospheric chemistry
980
Theoretical survey of the potential energy surface of Ni+ + acetone reaction
981
Theoretical survey of the potential energy surface of Zr + acetone reaction
982
Theoretical tailoring of electrically conducting polymers: some new results
983
Theoretical tensile stress in tungsten single crystals by full-potential first-principles calculations
984
Theoretical tensile stress in tungsten single crystals by full-potential first-principles calculations
985
Theoretical test for chirality s in negative parity states of Rhodium (Rh)-105
986
THEORETICAL THERMAL PERFORMANCE ANALYSIS OF TWO SOLAR-ASSISTED HEAT-PUMP SYSTEMS
987
THEORETICAL THERMAL PERFORMANCE ANALYSIS OF TWO SOLAR-ASSISTED HEAT-PUMP SYSTEMS
988
Theoretical thermodynamic analysis of Rankine power cycle with thermal driven pump
989
Theoretical Thermodynamic Study of Arginine and Lysine Amino Acids at different Solvents
990
Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster
991
Theoretical thermodynamic study of Pyrazole in the gas phase at the different temperatures
992
Theoretical Thermodynamic Study of Solvent Effects on Serine and Threonine Amino Acids at Different Temperatures
993
Theoretical thermodynamic study on the interaction between Fe2+ ion and Pyrazole
994
Theoretical thermodynamics and practical kinetics studies of oxygen desorption from Co3O4-5 wt% Al2O3 and Co3O4-5 wt% Y2O3 composites
995
Theoretical time series analysis from electric field oscillations generated by rate equations of generation–recombination processes in n-type semiconductors
996
Theoretical tools for the calculation of the photoluminescent properties of europium systems – A case study
997
Theoretical topological analysis of the electron density in a series of triosmium carbonyl clusters: [Os3(CO)12], [Os3(μ-H)2(CO)10], [Os3(μ-H)(μ-OH)(CO)10], and [Os3(μ-H)(μ-Cl)(CO)10]
998
Theoretical transient analysis and wave propagation of piezoelectric bi-materials
999
Theoretical transition probabilities, oscillator strengths, and radiative lifetimes of levels in Pb IV
1000
Theoretical Transmission-Line Study of Symmetrical Indoor Triple-Pole Cables for Single-Phase HF Signalling
