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1
Ab initio and DFT studies of the weakly bound nitrogen molecule complexes (N2)n (n=3–6)
2
Ab initio and DFT studies on the structure and binding interaction of M+CO2 (M=Sc, Ti, …, Zn)
3
Ab Initio and DFT studies, NBO and NICS analysis of the structures and thermodynamic properties of the decomposition ([2+2] elimination) of 3-halo-2,3-dihydrophosphinine
4
Ab initio and DFT study of molecular structure and tautomerism of 2-amino-2-imidazoline, 2-amino-2-oxazoline and 2-amino-2-thiazoline
5
Ab initio and DFT study of the exchange coupling in the highly reduced polyoxoanion [PMo12O40(VO)2]5−
6
Ab initio and DFT study of the ground 3A′ potential energy surface for the O(3P)+N2O→2NO reaction
7
Ab initio and DFT study of the thermodynamic properties and nuclear magnetic resonance of (4, 4) armchair AlN nanotubes
8
Ab initio and DFT theoretical studies and rate constants calculation on the reactions O (3P) atoms with HOX (X = Cl, Br)
9
Ab initio and DFT theoretical studies of pyridoxal-50-phosphate methylamine Schiff base isomers
10
Ab initio and experimental study on the effect of Y additions on the phase formation and thermal stability of Al2O3 thin films deposited by filtered cathodic arc evaporation
11
Ab initio and kinetic calculation for the abstraction reaction of atomic O (3P) with Si2H6
12
Ab initio and kinetic calculations for the reaction of H with (CH3CH2)2SiH2
13
Ab initio and kinetics study of the ground 1A″ potential energy surface of the O(1D)+N2O→2NO, N2+O2(a1Δg) reactions
14
Ab initio and lattice dynamics studies of the vibrational and geometrical properties of the molecular complex of hydroquinone and C60
15
Ab initio and model investigation of acetylene clustering around hydrogen cyanide
16
Ab initio and Monte Carlo modeling in Fe–Cr system: Magnetic origin of anomalous thermodynamic and kinetic properties
17
Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5
18
Ab initio and perturbation treatment studies in different dielectric media
19
Ab initio and post-ab initio quantum chemical study of the heme spin states in electron transfer reactions
20
Ab initio and Raman study of medium range ordering in GeSe2 glass
21
Ab initio and RRKM calculations of o-benzyne pyrolysis
22
Ab initio and RRKM study of the elimination of HF and HCl from chlorofluoroethylene
23
Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione
24
Ab initio and semi-empirical computational studies on 5-hydroxy-5,6-di-pyridin-2-yl-4,5-dihidro-2H-[1,2,4]triazine-3-thione
25
Ab initio and Semiempirical Conformational and Configurational Analysis of N-2-(1,4-Dioxane)-Nʹ-(4-methylbenzenesulfonyl)-O-(4-methylphenoxy)isourea
26
Ab initio and semi-empirical studies of the static polarizability and the second hyperpolarizability of diamond: finite Td symmetry models from CH4 to C281H172
27
Ab initio and TDDFT investigations on charge transfer transition for the o-chloranil/aniline complex in gas phase
28
Ab initio and thermodynamic investigation on the Ca–H system
29
Ab initio and thermodynamic study of the Cr–Re system
30
Ab initio and transition state theory studies of the energetics of H atom resurfacing on Ni(1 1 1)
31
Ab initio and variational transition state approach to atmospheric photooxidation: Mechanism and kinetics for the reaction of HN3 with OH radicals
32
Ab initio anharmonic calculations of vibrational frequencies of benzene by means of efficient construction of potential energy functions
33
Ab initio anharmonic force field and ab initio and experimental equilibrium structures of formyl chlorideq
34
Ab initio anharmonic intermolecular potential of the C2H2–HCl hydrogen bonded complex
35
Ab initio approach to the effect of Fe on the diffusion in hcp Zr II: The energy barriers
36
Ab initio assisted process modeling for Si-based nanoelectronic devices
37
Ab initio atomistic dynamical study of an excess electron in water
38
Ab initio atomistic thermodynamics study on the sulfur tolerance mechanism of the oxygen-enriched yttria-stabilized zirconia surface
39
Ab initio band structure calculations of the low-temperature phases of Ag2Se, Ag2Te and Ag3AuSe2 Original Research Article
40
Ab initio based building block model of amide I vibrations in peptides
41
Ab initio based interface modeling for fully coherent precipitates of arbitrary size in Al alloys
42
Ab initio based investigation of interstitial interactions and Snoek relaxation in Nb–O Original Research Article
43
Ab initio based rate theory model of radiation induced amorphization in β-SiC
44
Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi
45
Ab initio basis set and correlation limit interaction energies for He–He, He–H2, and H–H2
46
Ab Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase
47
Ab initio calculation and display of the rotary strength tensor in the random phase approximation. Method and model studies
48
Ab Initio Calculation and Spectroscopic Study of the 1,3-Dipolar Cycloaddition Reaction of Benzyl Azide and Acrylic Acid
49
Ab initio calculation for inner reorganization energy of gas-phase electron transfer in organic molecule–ion systems Original Research Article
50
Ab initio calculation for vacancy-induced magnetism in ferroelectric Na0.5Bi0.5TiO3
51
Ab initio calculation of 2H quadrupole coupling constants in molecular crystals: application to polymorphs of oxalic acid dihydrate
52
Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces Original Research Article
53
Ab initio calculation of Ag monolayer adhesion on BaTiO3 (100) surfaces
54
Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
55
Ab initio calculation of Auger spectra for carbon monoxide
56
Ab initio calculation of bulk and defect properties of ductile rare-earth intermetallic compounds Original Research Article
57
Ab initio calculation of chain structures in chalcohalide glasses
58
Ab initio calculation of diffusion barriers for Cu adatom hopping on Cu(1 0 0) surface and evolution of atomic configurations
59
Ab initio calculation of electronic structures and 4f-5d transitions of some rare earth ions doped in crystal YPO4
60
Ab initio calculation of electronic transition moments for singlet excited states of the H2 molecule
61
Ab initio calculation of excited state energies using basis set optimization and open-shell Mّller-Plesset perturbation theory
62
Ab initio calculation of fundamental properties of CaxMg1−xA (A=Se and Te) alloys in the rock-salt structure
63
Ab initio calculation of half-metallic ferromagnetism in zinc-blende (CaN)1/(AlN)x and (CaN)x/(AlN)1 (x=2, 3) (001) superlattices
64
Ab initio calculation of high pressure phases and electronic properties of CuInSe2
65
Ab initio calculation of image and image NMR shielding constants in solid acetylene
66
Ab initio calculation of image cross-luminescence spectrum
67
Ab initio calculation of intrinsic point defects in CuInSe2 Original Research Article
68
Ab initio calculation of local vibrational modes by the Greens function method. Application to GaAs:C and GaN:As
69
Ab initio calculation of NbH phases with low H compositions
70
Ab initio calculation of Ni50−xFexTi50 Original Research Article
71
Ab initio calculation of optical absorption and reflectivity of Si(0 0 1)/SiO2 superlattices with varying interfaces
72
Ab initio calculation of P,T-odd effects in YbF molecule
73
Ab initio calculation of resonance energies and widths of HOCl(7νOH and 8νOH) and comparison with experiment
74
Ab initio calculation of SiC polytypes
75
Ab initio calculation of stationary points on the HF2 potential energy surface
76
Ab initio calculation of the 4He(e, eʹd )d reaction
77
Ab initio calculation of the a 3Σ+u interaction potential and vibrational levels of 7Li2
78
Ab initio calculation of the anharmonic force and dipole fields of nitrogen trifluoride
79
Ab initio calculation of the anisotropic/ring current effects of amino acid residues to locate the position of substrates in the binding site of enzymes
80
Ab initio calculation of the BCC Fe–Al–Mo (Iron–Aluminum–Molybdenum) phase diagram: Implications for the nature of the phase
81
Ab initio calculation of the BCC Fe–Al–Mo (Iron–Aluminum–Molybdenum) phase diagram: Implications for the nature of the τ2 phase
82
Ab initio calculation of the carbon isotope signatures of amino acids
83
Ab initio calculation of the elastic properties and the lattice dynamics of the AgBr1−xClx alloy
84
Ab initio calculation of the electrical properties of the X2Πg ground state of O2+
85
Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine Original Research Article
86
Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian
87
Ab initio calculation of the formation energies of L12, D022, D023 and one dimensional long period structures in TiAl3 compound
88
Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2 Original Research Article
89
Ab initio calculation of the nuclear quadrupole coupling constants of rovibrational levels in the X2Σ+ state of all isotopic variants of LiH− Original Research Article
90
Ab initio calculation of the optical and photoelectron spectra of KNbO3 and KTaO3
91
Ab initio calculation of the properties and pressure induced transition of Sn
92
Ab initio calculation of the rate coefficient for short-chain branching in free-radical polymerizations
93
Ab initio calculation of the structural and dynamical properties of layered semiconductors
94
Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
95
Ab initio calculation of the Structural, Mechanical and Thermodynamic Properties of Beryllium Sulphide (BeS)
96
Ab initio calculation of the thermochemical properties of polysulphanes (H2Sn)
97
Ab initio calculation of the torsional potential for 2-alkenylanthracene in the ground and excited states
98
Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce–Lu)
99
Ab initio calculation of the voltage profile for LiC6
100
Ab initio calculation of three-body interaction in the (H2)3 trimer Original Research Article
101
Ab initio calculation of transport and optical properties of aluminum: Influence of simulation parameters
102
Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures
103
Ab initio calculation of vibrational frequencies of AsO glass
104
Ab initio calculation of vibrational frequencies of Ge0.25S0.75−yIy glass
105
Ab initio calculation of vibrational frequencies of GexPxS1−2x glass
106
Ab initio calculation of vibrational frequencies of GexSe1−x glass
107
Ab initio calculation on the low-lying excited states of BCl radical
108
Ab initio calculation to predict the possible nonequilibrium A3B and AB3 states in the Co–Mo system
109
Ab initio calculations and dynamical properties of the Se:InP(1 1 0) and Te:InP(1 1 0)
110
Ab initio calculations and experimental determination of the structure of Cr2AlC
111
Ab initio calculations and experimental studies of site substitution of ternary elements in WC
112
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
113
Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident
114
Ab initio calculations and modeling of diabatic potential energy surfaces for the Van der Waals complex Cl(2P)⋯CH4(X 1A1)
115
Ab initio calculations and quantum statitiscal analysis of the SiH3+NO reaction
116
Ab initio calculations and spectral simulation of the Ã2A′→X̃2A″ emission of the HPCl radical
117
Ab initio calculations and structure of three acyclic bis(acetyl acetone)imine derivatives
118
Ab initio calculations and supersonic jet studies on the geometry of 4-dimethylaminobenzonitrile (DMABN) and related compounds in the ground and excited state Original Research Article
119
Ab initio calculations and thermodynamic modeling for the Fe–Mn–Nb system
120
Ab initio calculations for (BrO)2 system and quasiclassical dynamics study of BrO self-reaction Original Research Article
121
Ab initio calculations for Ar2+, He2+ and He3+, of interest for the modelling of ionic rare-gas clusters Original Research Article
122
Ab initio calculations for electronic and optical properties of explosive silver azide
123
Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems
124
Ab initio calculations for mixed clusters of lead and alkali elements, and implications for the structure of their solid and liquid alloys
125
Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC
126
Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials
127
Ab initio calculations for the F-center transfer and R centers in SrF2
128
Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3
129
Ab initio calculations for with F- and M-centers
130
Ab initio calculations for XPS chemical shifts of poly(vinyl-trifluoroacetate) using trimer models
131
Ab initio calculations of 19F NMR chemical shielding for alkali-metal fluorides
132
Ab initio calculations of 29Si solid state NMR chemical shifts of silane and silanol groups in silica
133
Ab initio calculations of atomic an electronic structure of LaMnO3 and SrMnO3
134
Ab initio calculations of autoionizing states using block diagonalization: Collinear diabatic states for dissociative recombination of electrons with
135
Ab initio calculations of band structure of solid solutions of copper and silver chalcogenides
136
Ab initio calculations of CO physisorption on ceria(1 1 1)
137
Ab initio calculations of copper coordination polymers: H2dtoaCu and (HOC2H4)2dtoaCu (dtoa = dithiooxamide)
138
Ab initio calculations of doubly resonant sum-frequency generation second-order polarizabilities of LiH
139
Ab initio calculations of elastic constants and thermodynamic properties of Li2O for high temperatures and pressures
140
Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
141
Ab initio calculations of elastic constants and thermodynamic properties of γTiAl under high pressures
142
Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures Original Research Article
143
Ab initio calculations of elastic properties and electronic structure of calcium selenide Original Research Article
144
Ab initio calculations of elastic properties of Fe–Cr–W alloys
145
Ab initio calculations of elastic properties of Pt–Sc alloys
146
Ab initio calculations of electronic g-factors by means of multiconfiguration response theory
147
Ab initio calculations of electronic spectra of H2S and H2S2 Original Research Article
148
Ab initio calculations of equilibrium geometries and vibrational excitations of helical ethylene-glycol oligomers: application to modeling of monolayer infrared spectra
149
Ab initio calculations of excited states of vinyl bromide
150
Ab initio calculations of Fe–Ni clusters
151
Ab initio calculations of F-H-Br system with linear geometry
152
Ab initio calculations of generalized-stacking-fault energy surfaces and surface energies for FCC metals
153
Ab initio calculations of H2O and O2 adsorption on Al2O3 substrates
154
Ab initio calculations of interfacial magnetism in Fe/Mo superlattices
155
Ab initio calculations of lattice stability of sigma-phase and phase diagram in the Cr–Fe system
156
Ab initio calculations of low-lying potential energy surfaces of the HHeF system
157
Ab initio calculations of magnetic properties of Ag-doped GaN
158
Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE
159
Ab initio calculations of mechanical stability of bcc Cu under pressure
160
Ab initio calculations of MgH2, MgH2:Ti and MgH2:Co compounds
161
AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule
162
Ab initio calculations of NO2 and SO2 chemisorption onto non-polar ZnO surfaces
163
Ab initio calculations of nonadditive effects in the trimers (H2O)2⋯XY, XY=N2, BF, CS
164
Ab initio calculations of NQR 35Cl frequency in organo-germanium chlorides and its dependency on Ge–O distance
165
Ab initio calculations of optical properties of B2C graphene sheet
166
Ab initio calculations of optical properties of Li and K at high pressures Original Research Article
167
Ab initio calculations of phonon dispersion relations for bulk and image surface of cubic InN Original Research Article
168
Ab initio calculations of phosphorus and arsenic clustering parameters for the improvement of process simulation models
169
Ab initio calculations of plasmons and interband transitions in the low-loss electron energy-loss spectrum
170
Ab initio calculations of polyhedra liquid water
171
Ab initio calculations of potential energy surface and rate constants for ethylene photodissociation at 193 and 157 nm
172
Ab initio calculations of S1 excited state vibrational spectra of benzene, naphthalene and anthracene Original Research Article
173
Ab initio calculations of self-interstitial interaction and migration with solute atoms in bcc Fe
174
Ab initio calculations of some electronic and elastic properties for SiC polytypes
175
Ab initio calculations of spin–orbit contribution to the zero-field splitting tensors of nπ∗ excited states by the CASSCF method with MRMP2 energy correction
176
Ab initio calculations of stretching vibrational transitions for the linear molecules HCN, HNC, HCCF and HC3N up to high overtones Original Research Article
177
Ab initio calculations of structural and electronic properties of prototype surfaces of group IV, III–V and II–VI semiconductors
178
Ab initio calculations of structural, electronic and dynamical properties of BeSe(1 1 0) surface
179
Ab initio calculations of structural, electronic, optical and thermodynamic properties of alkaline earth tellurides BaxSr1−XTe Review Article
180
Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A = La, Tl and Y) compounds
181
Ab initio calculations of sulfur isotope fractionation factor for H2S in aqua–gas system
182
Ab initio calculations of the (111) polar surfaces
183
Ab initio calculations of the anionic sodium-ammonia complex
184
Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces
185
Ab initio calculations of the atomic and electronic structure of layered Ba0.5Sr0.5TiO3 structures
186
Ab initio calculations of the charge density distribution in superconducting Ba1−xKxBiO3 Original Research Article
187
Ab initio calculations of the colour of closed-ring diarylethenes: TD-DFT estimates for molecular switches
188
Ab initio calculations of the elastic properties of ferropericlase Mg1−xFexO ()
189
Ab initio calculations of the elasticity of hcp-Fe as a function of temperature at inner-core pressure
190
Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: Evidence for a partially molten inner core?
191
Ab initio calculations of the electron structure of the compounds AgGaS2, CdGa2S4, InPS4 Original Research Article
192
Ab initio calculations of the electronic states of acetyl radical
193
Ab initio calculations of the electronic states of KRb Original Research Article
194
Ab initio calculations of the electronic structure of the ground states of HBeHe+ and
195
Ab initio calculations of the electronic, structural and elastic properties of Nb2InC
196
Ab initio calculations of the energies of the ring-opened and ring-closed isomers of C2H4S+.
197
Ab initio calculations of the Fe(II) and Fe(III) isotopic effects in citrates, nicotianamine, and phytosiderophore, and new Fe isotopic measurements in higher plants
198
Ab initio calculations of the ground and excited states of I2− and ICl−
199
Ab initio calculations of the H-induced surface restructuring on β-SiC(0 0 1)-(3×2)
200
Ab initio calculations of the H-induced surface restructuring on β-SiC(0 0 1)-(3×2)
201
Ab initio calculations of the hydroxyl impurities in BaF2
202
Ab initio calculations of the interaction between native point defects in silicon
203
Ab initio calculations of the interaction between thiophene and ionic liquids
204
Ab initio calculations of the LaMnO3 surface properties
205
Ab initio calculations of the oxygen–vacancy dipoles and M centers in CaF2
206
Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high- T c superconductivity
207
Ab initio calculations of the potential energy surface for the reaction N(2D)+CH3F
208
Ab initio calculations of the reconstructed (100) surfaces of cubic silicon carbide
209
Ab initio calculations of the relationship between the alpha alumina toughness and its electronic structure under pressure
210
Ab initio calculations of the ring-opened and ring-closed isomers of C2H4O+: the need for high level electron correlation techniques
211
Ab initio calculations of the rovibrational states of He2N2+ Original Research Article
212
Ab initio calculations of the stability and lattice dynamics of the MgSiO3 post-perovskite Original Research Article
213
Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds
214
Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3NM compounds doped with M=Sc, Y and La
215
Ab initio calculations of the structures and energies of gas phase isomeric C3N4 molecules
216
Ab initio calculations of the uranium–hydrogen system: Thermodynamics, hydrogen saturation of α-U and phase-transformation to UH3 Original Research Article
217
Ab initio calculations of the vibrational contributions to the static dipole polarizability of CO2 and CS2
218
Ab initio calculations of thermal radiative properties: The semiconductor GaAs
219
Ab initio calculations of three-photon absorption
220
Ab Initio Calculations of Vibrational Frequenciesin a Glassy State of Selenium
221
Ab initio calculations of vibronic coupling. Applications to symmetry-forbidden vibronic spectra and internal conversion in ethylene
222
Ab initio calculations of vibronic spectra for indole
223
Ab initio calculations of zero-field splitting parameters Original Research Article
224
Ab initio calculations on (Z)-5-decenyl acetate, a component of the pheromone complex of Agrotis segetum (Lepidoptera: Noctuidae) and electrophysiological studies with chain elongated analogues Original Research Article
225
Ab initio calculations on 2-imidazolyl-2-thiazolyl azo compounds – an investigation of potential near-infrared absorbing structures
226
Ab initio calculations on elastic properties in L12 structure Al3X and X3Al-type (X=transition or main group metal) intermetallic compounds
227
Ab initio calculations on energetics and electronic structures of cubic Mg3MNi2 (M = Al, Ti, Mn) hydrogen storage alloys
228
Ab initio calculations on excited states of VCH
229
Ab initio calculations on indole–water, 1-methylindole–water and indole–(water)2
230
Ab initio calculations on phenol–water
231
Ab initio calculations on pKa values of benzo-quinuclidine series in aqueous solvent
232
Ab initio calculations on the anomalous thermal behaviour of fcc(1 1 0) surfaces
233
Ab initio calculations on the compensation mechanisms in InP
234
Ab initio calculations on the dissociative reaction of As4 molecules
235
Ab initio calculations on the early growth state of Pt on TiO2(1 1 0) rutile and the role of CO molecule
236
Ab initio calculations on the free energy and high P–T elasticity of face-centred-cubic iron
237
Ab initio calculations on the inclusion complexation of cyclobis(paraquat-p-phenylene)
238
Ab initio calculations on the local structure and the 4f–5d absorption and emission spectra of image-doped YAG
239
Ab initio calculations on the mechanism of isobutane and 2-butene alkylation reaction catalyzed by hydrofluoric acid
240
Ab initio calculations on the open end of single-walled BN nanotubes
241
Ab initio calculations on the structural and lattice dynamical properties of TmX (X=As, P) compounds Original Research Article
242
Ab initio calculations on the structure and properties of hexagonal boron nitrides
243
Ab initio calculations on the structure, vibrational frequencies, and valence excitation energies of the benzene…Ar and benzene…Ar2 cluster
244
Ab initio calculations on the third-order elastic constants for selected B2–MgRE (RE = Y, Tb, Dy, Nd) intermetallics
245
Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)
246
Ab initio calculations related to the formation of propynal and propadienone in interstellar clouds
247
Ab initio calculations study of the electronic, optical and thermodynamic properties of NaMgH3, for hydrogen storage Original Research Article
248
Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
249
Ab initio CASSCF and MRSDCI calculations of the (C6H6)2+ radical
250
Ab initio CASSCF and MRSDCI calculations of the (C6H6)3+ radical
251
Ab initio CCSD(T) and MRD-CI study of excited states and the electronic spectrum of linear C5+
252
Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations
253
Ab initio characterization of HBrO2 isomers: implications for stratospheric bromine chemistry
254
Ab initio characterization of -MnAs
255
Ab initio characterization of the flexural anion found in the reversible dehydrogenation
256
Ab initio characterization of the ion P2O+
257
Ab initio characterization of the xenon dihydride dimer – (HXeH)2
258
Ab initio characterization of Ti decorated SWCNT for hydrogen storage
259
Ab initio chemical kinetics for ClO reactions with HOx, ClOx and NOx (x = 1, 2): A review
260
Ab initio chemical kinetics for the HCCO + OH reaction
261
Ab initio chemical kinetics for the N2H4 + NOx (x = 1–3) reactions and related reverse processes
262
Ab initio chemical kinetics for the reactions of N2 with singlet and triplet C2O radicals
263
Ab initio CI calculations of electronic and vibrational spectra of diazomethane Original Research Article
264
Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin–orbit coupling
265
Ab initio CI study of the electronic spectrum of bismuth iodide employing relativistic effective core potentials Original Research Article
266
Ab initio cluster calculations on point defects in amorphous SiO2
267
Ab initio cluster study of the bilayer manganite La2−2xSr1+2xMn2O7
268
Ab initio cluster study of the local lattice instability in La2−2xSr1+2xMn2O7
269
Ab initio comparative study of C54 and C49 TiSi2 surfaces
270
Ab initio comparative study of montmorillonite structural models
271
Ab initio comparative study of the structural, elastic and electronic properties of antiperovskite cubic compounds
272
Ab initio computation of molecular singlet–triplet energy differences using auxiliary field Monte Carlo
273
Ab initio computation of the potential energy surfaces of the water·hydrocarbon complexes H2O·C2H2, H2O·C2H4 and H2O·CH4: minimum energy structures, vibrational frequencies and hydrogen bond energies Original Research Articlec
274
Ab initio computational study of selected C60H6 isomers
275
Ab initio computational study of the interaction of Cl atoms with HI, CH3I and CH3OCH2I
276
Ab initio computational study of β-cellobiose conformers using B3LYP/6-311++G** Original Research Article
277
Ab initio computations of effective exchange integrals for H–H, H–He–H and Mn2O2 complex: comparison of broken-symmetry approaches
278
Ab initio configuration interaction studies on the photoelectron spectra of chlorine nitrate
279
Ab initio configuration interaction study of the electronic spectrum of SiH+
280
Ab initio configuration interaction study of the low-lying electronic states of InF
281
Ab initio conformational analysis of N-formyl L-alanine amide including electron correlation
282
Ab initio conformational maps for disaccharides in gas phase and aqueous solution Original Research Article
283
Ab initio conformational study of 2,2′:5′,2″-terthiophene
284
Ab initio conformational study of N-acetyl-l-proline-N′,N′-dimethylamide: a model for polyproline Original Research Article
285
Ab initio correlated study of the Al13H− anion: Isomers, their kinetic stability and vertical detachment energies
286
Ab initio coupled cluster calculations for nuclei using methods of quantum chemistry
287
Ab initio crystal structure determination using X-ray fluorescence holography for different noise levels: numerical simulation and analysis
288
Ab initio density functional studies of the restructuring of graphene nanoribbons to form tailored single walled carbon nanotubes Original Research Article
289
Ab initio density functional study of O on the Ag(0 0 1) surface
290
Ab initio density functional study on changes in local structure in perovskite compound, LixLa1/3NbO3
291
Ab initio density functional theory + U predictions of the shear response of iron oxides Original Research Article
292
Ab initio density functional theory applied to the structure and proton dynamics of clays
293
Ab initio density functional theory for spin-polarized systems
294
Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles
295
Ab initio density functional theory investigation of Structural and electronic properties of double-wall zinc oxide nanotubes
296
Ab initio density functional theory investigation of structural and electronic properties of double-walled silicon carbide nanotubes
297
Ab initio density functional theory studies on oxygen stabilization at the V2O3(0 0 0 1) surface
298
Ab initio design on new push–pull sila- and germastilbene
299
Ab initio determination and Rietveld refinement of the crystal structure of Ni 0.50 TiO(PO4)
300
Ab initio determination and Rietveld refinement of the crystal structure of Ni 0.50 TiO(PO4)
301
Ab initio determination of atomic structure and energy of surface states of bare and hydrogen covered GaN (0001) surface — Existence of the Surface States Stark Effect (SSSE)
302
Ab Initio Determination of Bi4.86La1.14O9 Monoclinic Structure from Powder Neutron Diffraction Data. Characterization of the Related Solid Solution
303
Ab initio determination of crystal lattice constants and thermal expansion for germanium isotopes
304
Ab initio determination of exchange integrals and Néel temperature in the chain cuprates
305
Ab initio determination of heavy oxide perovskite related structures from precession electron diffraction data
306
Ab initio determination of heavy oxide perovskite related structures from precession electron diffraction data
307
Ab initio determination of heavy oxide perovskite related structures from precession electron diffraction data
308
Ab initio determination of incommensurately modulated structures by charge flipping in superspace
309
Ab initio determination of lattice dynamics and thermodynamics of β - BC2N
310
Ab initio determination of quasi-diabatic states for multiple reaction pathways Original Research Article
311
Ab initio determination of the anharmonic vibrational spectra of P2O in the region 200–2000 cm−1
312
Ab initio determination of the C6H6⋯CS2 cluster stabilization energy Original Research Article
313
Ab initio determination of the CN–NH3 capture potential energy surface Original Research Article
314
Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation Original Research Article
315
Ab initio determination of the framework structure of the heavy-metal oxide CsxNb2.54W2.46O14 from 100 kV precession electron diffraction data
316
Ab initio determination of the framework structure of the heavy-metal oxide CsxNb2.54W2.46O14 from 100 kV precession electron diffraction data
317
Ab Initio Determination of the Novel Perovskite-Related Structure of La7Mo7O30from Powder Diffraction
318
Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide
319
Ab initio determination of the rate coefficient for radiative association of
320
Ab initio determinations of magnetic circular dichroism
321
Ab initio development of a high-strength corrosion-resistant austenitic steel Original Research Article
322
Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface
323
Ab initio DFT computation of SnO2 and WO3 slabs and gas–surface interactions
324
Ab initio DFT computation of SnO2 and WO3 slabs and gas–surface interactions
325
Ab initio DFT investigations on structure of copper(I) bis-diazine complexes
326
Ab initio DFT study of urea adsorption and decomposition on the ZnO surface
327
Ab initio dipole moment function of H2S
328
Ab initio direct dynamic study on the reaction Br atoms with CH3Br
329
Ab initio direct dynamics studies on the reaction Br + SiH4
330
Ab initio direct molecular dynamics study of ClONO2+H3O+
331
Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex
332
Ab initio double-ζ (D95) valence bond calculations for the ground states of NO2, O3, and ClO2
333
AB INITIO DYNAMICS OF SURFACE CHEMISTRY
334
Ab initio dynamics of the He + H2+ M HeH+ + H reaction: potential energy surface and quantum mechanical cross-sections
335
Ab initio elastic properties and tensile strength of crystalline hydroxyapatite
336
Ab initio elastic properties of talc from 0 to 12 GPa: Interpretation of seismic velocities at mantle pressures and prediction of auxetic behaviour at low pressure
337
Ab initio elasticity and thermal equation of state of MgSiO3 perovskite
338
Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa
339
Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH− and GeH−
340
Ab initio electronic band structure calculation of InP in the wurtzite phase
341
Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
342
Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+
343
Ab initio electronic structure studies of Na2OH and its anion
344
Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT) Original Research Article
345
Ab initio ELNES/XANES spectral calculation of polar and non-polar grain boundaries in β-SiC Original Research Article
346
Ab initio energetics of charge compensating point defects: A case study on MgO
347
Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide
348
Ab initio energetics of transition metal ordering in decagonal Al–Co–Cu
349
Ab initio energetics of transition metal ordering in decagonal Al–Co–Cu
350
Ab initio energy partitioning at the correlated level
351
Ab initio equation-of-motion coupled-cluster molecular dynamics with ‘on-the-fly’ diabatization: the doublet-like feature in the photoabsorption spectrum of ethylene
352
Ab initio evaluations of the He solubility in liquid Li
353
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
354
Ab initio Folding Simulation of the Trp-cage Mini-protein Approaches NMR Resolution
355
Ab initio folding simulation of Trpcage by replica exchange with hybrid Hamiltonian Original Research Article
356
Ab initio formation energies of Fe–Cr alloys
357
Ab initio fragment orbital theory (AFOT): application to some two-photon-absorbing (TPA) molecules
358
Ab initio G2(MP2, SVP) study of the reaction of hydroxymethylene with formaldehyde
359
Ab initio gas-phase bond energies of CNHx isomers and the reactivity and stability of aminomethylidyne (CNH2) on metal surfaces: UBI-QEP analysis
360
Ab Initio GB Study of Methylation Reaction of Adenine, Cytosine, Guanine, and Thymine by Methanediazonium Ion
361
Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates Original Research Article
362
Ab initio generalized valence force field for zeolite modelling. 1. Siliceous zeolites Original Research Article
363
Ab initio generation of amorphous semiconducting structures. The case of a-Si
364
Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster
365
Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label
366
Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase
367
Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one
368
Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 7-acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin molecule
369
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
370
Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Lin clusters
371
Ab initio Hartree–Fock study and charge density analysis of beryl (Al4Be6Si12O36)
372
Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)
373
Ab initio infra-red spectra of iron-polycyclic aromatic hydrocarbon compounds: a model case
374
Ab initio infrared spectrum of liquid water
375
Ab initio infrared spectrum of lower frequency vibrations in cyclohexene: Paper I
376
Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
377
Ab initio interaction potential of methane and nitrogen
378
Ab initio interaction potential of the spin-polarized manganese dimer
379
Ab initio interface configuration determination for β″ in Al–Mg–Si: Beyond the constraint of a preserved precipitate stoichiometry
380
Ab initio interionic potentials for UN by multiple lattice inversion
381
Ab Initio Intermolecular Potential Energy Surface of CO2–C2H2 Complex
382
Ab initio interpretation of sum frequency generation spectra of 4-cyanopyridine adsorbed on Au(1 1 1) Original Research Article
383
Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds
384
Ab initio investigation of Al- and Ga-doped single-walled boron nitride nanotubes as ammonia sensor
385
Ab initio investigation of Al/Mo2B interfacial adhesion
386
Ab initio investigation of FeTi–H system
387
Ab initio investigation of halogen bonding interactions involving fluorine as an electron acceptor
388
Ab initio investigation of hydrogenation of (BN)12
389
Ab initio investigation of icosahedral Si60
390
Ab initio investigation of oxygen adsorption on the stability of carbon nanotube field effect transistors (CNTFETs)
391
Ab initio investigation of potential indium and gallium free chalcopyrite compounds for photovoltaic application Original Research Article
392
Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals
393
Ab initio investigation of Sarin micro-hydration
394
Ab initio investigation of structural and electronic properties of zinc blende AlN1−xBix alloys
395
Ab initio investigation of the adsorption of organic molecules at Si(1 1 1) and Si(1 0 0) surfaces
396
Ab initio investigation of the atomic charges in the KcsA channel selectivity filter
397
Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)
398
Ab initio investigation of the electronic spectrum of the chloroformyl radical ClCO
399
Ab initio investigation of the electronic structure of CeRh2Sb2
400
Ab initio investigation of the Jahn–Teller distortion effect on the stabilizing lithium intercalated compounds
401
Ab initio investigation of the lowest 2A″ and 2A′ potential energy surfaces of the Kr− cationic system
402
Ab initio investigation of the O–Y (Y = CH3, H) insertion/HI elimination reactions of CH2I–I with CH3OH and H2O: comparison of methanol and water catalyzed reactions
403
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W Original Research Article
404
Ab initio investigation of the photofragmentation of bromomethanol
405
Ab initio investigation of the possibility of formation of endohedral complexes between H2 molecules and B-, N- and Si-doped C60 fullerenes
406
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene Original Research Article
407
Ab initio investigation of the SCN− chemisorption of single-walled boron nitride nanotubes
408
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3
409
Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
410
Ab Initio Investigation of the Switching Behavior of the Dithiole-Benzene Nano-Molecular Wire
411
Ab initio investigation of the temporary anion states of silane and the linear silanes: (SinH2n+2), n=2–5
412
Ab initio investigation of the topology and properties of three-dimensional clusters of water (H2O)n
413
Ab initio investigation of the vibronic structure and the spin–orbit coupling in the X2Πu state of C2D2+
414
Ab initio investigation of twin boundary motion in the magnetic shape memory Heusler alloy Ni2MnGa
415
Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study
416
Ab initio investigation on nucleophilic ring opening of 1,3,2-oxathiaphospholane: nucleophilic substitution at phosphorus coupled with pseudorotation
417
Ab initio investigation on the chemical origin of the firefly bioluminescence
418
Ab initio investigation on the valence and dipole-bound states of CNa− and SiNa−
419
Ab initio investigations in magnetic oxides
420
Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes
421
Ab initio investigations of magnetic properties of thin film Heusler alloys
422
Ab initio investigations of native and protonic point defects in Mg2SiO4 polymorphs under high pressure
423
Ab initio investigations of phonons and thermodynamic properties of ScZn and YZn in the B2 structure
424
Ab Initio Investigations of Some 1, 2-Diols Rearrangement Via G3 Calculations
425
Ab initio investigations of some molecular complexes containing hydrogen cyanide: hydrogen-bonded or donor–acceptor?
426
Ab initio investigations of structural, elastic and electronic properties of ZnSiP2: Pressure effect
427
Ab initio investigations of the C2F4S isomers and of their interconversions
428
Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2
429
Ab initio investigations of the electronic structure of HeCH+ and HeCH2+
430
Ab initio investigations of the pyrrole dimer: a direct observation of the π-facial hydrogen bond
431
Ab Initio Investigations of the Rearrangements of Some Sodium β-Halo alkoxides via G3 Calculations
432
Ab Initio Investigations of the Rearrangements of some β-Haloalkoxides to Epoxides via G3 Calculations
433
Ab initio investigations on neutral clusters of ammonia: (NH3)n (n=2–6)
434
Ab initio investigations on neutral hydrogen peroxide clusters: (H2O2)n (n=2–4)
435
Ab initio investigations on the CaO2+ dication
436
Ab initio investigations on the dislocation core properties in zinc-blende semiconductors
437
Ab initio investigations on the photophysics of indole
438
Ab initio isotope simulated dynamics in the adiabatic approximation
439
Ab initio kinetic study on the low-energy paths of the HO + C2H4 reaction
440
Ab initio lattice dynamics and elastic constants of ZrC
441
Ab initio lattice dynamics and thermodynamic properties of SrO under pressure Original Research Article
442
Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earthʹs inner core
443
Ab initio lattice dynamics of Ag(1 1 0)
444
Ab initio lattice dynamics of Ag(1 1 0)
445
Ab initio lattice dynamics of metal surfaces
446
Ab initio lattice dynamics of metal surfaces
447
Ab initio lattice stabilities of some elemental complex structures
448
Ab initio lattice stabilities of some elemental complex structures
449
Ab initio lattice stability in comparison with CALPHAD lattice stability
450
Ab initio lattice stability in comparison with CALPHAD lattice stability
451
Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4 Original Research Article
452
Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
453
Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales
454
Ab initio localisation of adsorption sites in guest/host systems: application to the system thionine in zeolite NaY
455
Ab initio method for predicting tertiary structures of globular proteins
456
Ab initio MO and density functional studies on the vibrational spectra of 1,4-benzoquinone, and its anion and dianion Original Research Article
457
Ab initio MO and quasi-classical direct ab initio MD studies on the nitrogen inversion of trimethylamine
458
Ab initio MO approach to the magnetic interactions in chain structure of A2MnF5
459
Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor–acceptor (EDA) complex H3N–BF3
460
Ab initio MO calculations of hyperfine coupling constants of hydronium radical H3O
461
Ab initio MO investigations of molecular structures in the ground and first excited states of heterocyclic pyridinium betaine
462
Ab initio MO studies of DCNQI molecules
463
Ab initio MO studies of interaction mechanisms of Protein Kinase C with cell membranes Original Research Article
464
Ab initio MO studies of Si4NO+ clusters
465
Ab initio MO studies on the photodissociation of C2H2 from the S1 (1Au) state. Non-adiabatic effects and S-T interaction
466
Ab initio MO studies on the photodissociation of C2H2 from the S1(1Au) state. II. Mechanism involving triplet states
467
Ab initio MO studies on the photodissociation of the methoxy family CX3Y (X H, F; Y O, S) from the Ã2A1 state
468
Ab initio MO studies on the stability of intercalation compound Cu–hBN
469
Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals
470
Ab initio MO study of solvated negative alkali atom clusters: [M(H2O)n]− and [M(NH3)n]− (M Na and Li, n = 1−3)
471
Ab initio MO study of the A, D and third 2pi states of CO+
472
Ab initio MO study of the A, D and third 2Π states of CO+
473
Ab initio MO study of the geometries and energetics of the C3H− anion
474
Ab initio MO–CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates
475
Ab initio model study on a water molecule between graphite layers Original Research Article
476
Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions
477
Ab initio modeling of Al adsorption on CaF2 surfaces
478
Ab initio modeling of clean and Y-doped grain boundaries in alumina and intergranular glassy films (IGF) in b-Si3N4
479
AB INITIO MODELING OF ELECTRON SUBSYSTEM OF MULTIATOMIC CRYSTALS: SOFTWARE PACKAGE
480
Ab initio modeling of electronic and optical properties of hafnium silicates
481
Ab initio modeling of fused silica, crystal quartz, and water Raman spectra
482
Ab initio modeling of glass corrosion: Hydroxylation and chemisorption of oxalic acid at diopside and åkermanite surfaces Original Research Article
483
Ab initio modeling of interstitial oxygen in crystalline SiGe alloys
484
Ab initio modeling of metallic Pd80Si20 glass
485
Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies
486
Ab initio modeling of the behavior of helium and xenon in actinide dioxide nuclear fuels
487
Ab initio modeling of the solvent influence on the azohydrazone tautomerism
488
Ab initio modeling of volume–temperature curves for glassforming systems
489
Ab initio modeling study of boron diffusion in silicon
490
Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion Original Research Article
491
Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys
492
Ab initio modelling of neutral and cationic Hg–benzene complexes
493
Ab initio modelling of silver adhesion on the corundum (0001) surface
494
Ab initio modelling of volatile fission products in uranium mononitride
495
Ab initio molecular dynamics (MD) calculations of hyperfine coupling constants of methyl radical
496
Ab initio molecular dynamics around a conical intersection: Li(2p) + H2
497
Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3
498
Ab initio molecular dynamics investigations on the SN2 reactions of OH− with NH2F and NH2Cl
499
Ab initio molecular dynamics of hydroxyl–water coadsorption on Rh(1 1 1)
500
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
501
Ab initio molecular dynamics of pseudorotating Li5
502
Ab initio molecular dynamics of retinals
503
Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes
504
Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74
505
Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74
506
Ab initio molecular dynamics simulation of dissociation of methane on nickel(1 1 1) surface: Unravelling initial stage of graphene growth via a CVD technique
507
Ab initio molecular dynamics simulation of methanol adsorbed in chabazite
508
Ab initio molecular dynamics simulation of photodetachment reaction of cyclopentoxide
509
Ab initio molecular dynamics simulation of redox reactions in solution Original Research Article
510
Ab initio molecular dynamics simulation of the OH radical in liquid water
511
Ab initio molecular dynamics simulation on SiN + CH and SiC + NH reactions
512
Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters
513
Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides
514
Ab initio molecular dynamics simulations of oxygen-deficient centers in pure and Ge-doped silica glasses: Structure and optical properties
515
Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical
516
Ab initio molecular dynamics simulations of β-d-glucose and β-d-xylose degradation mechanisms in acidic aqueous solution Original Research Article
517
Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules
518
Ab initio molecular dynamics simulations with a HOMO–LUMO gap biasing potential to accelerate rare reaction events
519
Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O4
520
Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene
521
Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions
522
Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100)
523
Ab initio molecular dynamics study of ion-surface interactions
524
Ab initio molecular dynamics study of liquid methanol
525
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
526
Ab initio molecular dynamics study of solid nitromethane
527
Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
528
Ab initio molecular dynamics study of the hydration of the formohydroxamate anion Original Research Article
529
Ab initio molecular dynamics study of the structure of undercooled Ni melt
530
Ab initio molecular dynamics study on the hydrolysis of molecular chlorine
531
Ab initio molecular dynamics study on the thermal dissociation of acetic acid
532
Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene
533
Ab initio molecular dynamics, a simple algorithm for charge extrapolation Original Research Article
534
Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties
535
Ab initio molecular orbital analysis of acetaldehyde dimers.: Thermodynamic properties
536
Ab initio molecular orbital and density functional studies on the ring-opening reaction of 2H-thiete
537
Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics
538
Ab initio molecular orbital calculation of the second hyperpolarizability of the carbon disulfide molecule: electron correlation and frequency dispersion
539
Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry Original Research Article
540
Ab initio molecular orbital calculations by the resonating Hartree-Fock approach: superposition of non-orthogonal Slater determinants
541
Ab initio molecular orbital calculations of potential energy surfaces for the N(4S, 2D, 2P)+H2 reactions
542
Ab initio molecular orbital calculations of the mechanism of oxidation of boron and aluminum monohalides
543
Ab initio molecular orbital calculations of the static polarizabilities of xanthone analogues
544
Ab initio molecular orbital characterization of sources for photo-assisted radical beam epitaxy of group-III nitrides
545
Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface
546
Ab initio molecular orbital studies of possibility the ferromagnetic ordering in the isoelectron-substituted ferrocarbon modifications
547
Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices
548
Ab initio molecular orbital study of adsorption of atomic hydrogen on graphite:: Insight into hydrogen storage in carbon nanotubes Original Research Article
549
Ab initio molecular orbital study of dinitrobenzene radical anions
550
Ab initio molecular orbital study of excited electronic states of the vinyl radical
551
Ab initio molecular orbital study of OH−(H2O)n and SH−(H2O)n in the gas phase
552
Ab initio molecular orbital study of the isomerization reaction surfaces of C3 and C3−
553
Ab initio molecular orbital study of the mechanism of photodissociation of formamide
554
Ab initio molecular orbital study of the mechanism of SO2 oxidation catalyzed by carbon Original Research Article
555
Ab initio molecular orbital study of the O(1D) insertion into the C–C bond in cyclopropane and ethane
556
Ab initio molecular orbital study of the substituent effect on phosphine–borane complexes
557
Ab initio molecular orbital study of the weak C̃2A′←X̃2A′ transition of the vinyl radical
558
Ab initio molecular orbital study on atmosphere-sensitive characteristics of the alternate supply OMVPE growth of ZnSe
559
Ab initio molecular orbital study on the H2 loss reaction from ethane cation, C2H6+
560
Ab initio molecular orbitals studies and NBO analysis of conformational preference in 2-hydroxypiperidine
561
Ab initio molecular simulations on specific interactions between amyloid beta and monosaccharides
562
Ab initio molecular simulations with numeric atom-centered orbitals Original Research Article
563
Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen
564
Ab initio molecular treatment of charge transfer processes induced by collision of C2+ ions with the OH radical: A linear approach
565
Ab initio molecular-dynamics simulation method for complex liquids Original Research Article
566
Ab initio Monte Carlo simulations for finite-temperature properties: application to lithium clusters and bulk liquid lithium
567
Ab initio Monte Carlo: application to Li8
568
Ab initio MO–VB study of water dimer Original Research Article
569
Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives Original Research Article
570
Ab initio MP2 and FTIR matrix isolation studies on tert-butanethiol complexes with water
571
Ab initio MP2/GIAO/NBO study of the d-syn-axial effect in 13C NMR spectroscopy
572
Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C–O and C–Cl cleavage
573
Ab initio MRD-CI study on the low-lying excited states of ClNO2
574
Ab initio MRSD-CI calculations of the ground and the two lowest-lying excited states of pyrene
575
Ab initio MRSDCI calculations of the g-tensor components of [Cu(H2O)6]2+ complexes
576
Ab initio NMR chemical shieldings in the neutral and charged 7-phosphabicyclo[2.2.1]heptane, -heptene, and -heptadiene systems; the largest predicted downfield shift for a conventional organophosphorus molecule Original Research Article
577
Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment
578
Ab initio no core shell model
579
Ab initio no core shell model
580
Ab initio no-core shell model calculations using realistic two- and three-body interactions
581
Ab initio No-Core Shell Model --Recent results and future prospects
582
Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule
583
Ab initio non-adiabatic coupling elements: the conical intersection between the 22A′ and the 32A′ of the H+H2 system
584
Ab initio nonadiabatic coupling elements: the conical intersection between the three lower states of the {H2O} system
585
Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations
586
Ab Initio nuclear shielding calculations of a model α-(1 → 4)-glucan
587
Ab initio nuclear shielding parameters and spin-rotation coupling constants of FBO, ClBO and FBS
588
Ab initio optical properties of BN in the cubic and in the layered hexagonal phase
589
Ab initio oscillator strengths and transition probabilities in aluminum-like calcium, Ca VIII
590
Ab initio oscillator strengths and transition probabilities of transitions from 2s22p23l and 2s2p33l in S X
591
Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of
592
Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
593
Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules
594
Ab initio path integral simulation study on 16O/18O isotope effect in water and hydronium ion
595
Ab initio path integral study of isotope effect of hydronium ion
596
Ab initio phasing of high-symmetry macromolecular complexes: successful phasing of authentic poliovirus data to 3.0 Å resolution
597
Ab initio phonon calculations for L12 Ni3Al and B2 NiAl
598
Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds
599
Ab initio phonon dispersions for PbTe
600
Ab initio polarizabilities calculations of singly charged polyacetylene oligomers
601
Ab initio polarizabilities of polyenic chains with conformational defects
602
Ab initio potential curves for the , and states of
603
Ab initio potential curves for the and states of : Existence of a double minimum
604
Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SH⋯Kr complex
605
Ab initio potential energy curves and transition dipole moments for the low-lying states of CH+
606
Ab initio potential energy curves and transition dipole moments for the X 2Σ+, A 2Π and B′ 2Σ+ states of MgH
607
Ab initio potential energy surface and bound states of the Ar–BH complex
608
Ab initio potential energy surface and bound states of the Xe–HF complex
609
Ab initio potential energy surface and molecular dynamics simulations for the determination of the diffusion coefficient of water in silicalite-1
610
Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section
611
Ab initio potential energy surface and rovibrational bound states for the Kr–HCCCN complex
612
Ab initio potential energy surface and rovibrational spectra of Ne–N2O
613
Ab initio potential energy surface and rovibrational states of HBO
614
Ab initio potential energy surface and vibrational energies of Li3−
615
Ab initio potential energy surface and vibrational frequencies of Ã(1A″) HCF
616
Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas
617
Ab initio potential energy surface for the low-frequency out-of-plane bending motions of the water trimer
618
Ab initio potential energy surface for the reaction of O(3P) with CH2F
619
Ab initio potential energy surface of NeOCS
620
Ab initio potential energy surface of the Ne…CO complex
621
Ab initio potential energy surfaces for the 1A′ and 3A′ states of the MgH(X2Σ+) + H(2S) system
622
Ab initio potential energy surfaces for the I(2P3/2)+O2(a 1Δg)⇔I(2P1/2)+O2(X 3Σ−g) energy transfer process
623
Ab initio potential energy surfaces for the large-amplitude motions of quasi-symmetric top molecules: CH3NCS and SiH3NCO
624
Ab initio potential energy surfaces for the study of rotationally inelastic collisions
625
Ab initio potential energy surfaces of large-amplitude motions for quasi-symmetric top molecules: CH3NCO
626
Ab initio potential functions for the ionic states of OH
627
Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+
628
Ab initio powder structure analysis and theoretical study of two thiazole derivatives
629
Ab initio prediction for the ionic conduction of lithium in and olivine materials
630
Ab initio prediction of elastic and thermal properties of cubic TiO2
631
Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne
632
Ab initio prediction of molecular crystal structures
633
Ab initio prediction of polypeptide structure from its sequence Original Research Article
634
Ab Initio Prediction of Spectroscopic Constants of CaN in the Lowest 2, 4-, 2-, and 4 Electronic States: A Potential Candidate for the First Calcium-bearing Interstellar Molecule
635
Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure
636
Ab initio prediction of the first and second pressure derivatives of isothermal bulk modulus for the high-pressure rocksalt phase of ZnO
637
Ab initio prediction of the Li5Ge2 Zintl compound
638
Ab initio prediction of the spectra of carbon cumulenes Original Research Article
639
Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule
640
Ab initio prediction of the structure and energetics of the complexes of 1-nitro-1-(4-nitrophenyl)ethane and TBD and MTBD bases
641
Ab initio prediction of the structure and energetics of the complexes of 4-nitrophenyl[bis(methylsulfonyl)]methane and TBD base in vacuo and acetonitrile solvent
642
Ab initio prediction of thermodynamically feasible reaction directions from biochemical network stoichiometry
643
Ab initio prediction of vibrational states of the HeCuF helium-containing complex
644
Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure
645
Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl-n-isoxazolone and julolidinyl-n-N,N′-diethylthiobarbituric acid
646
Ab initio predictions of potassium partitioning between Fe and Al-bearing MgSiO3 perovskite and post-perovskite
647
Ab initio predictions of the lowest electronic states, structures vibrational frequencies of phenylphosphinidene
648
Ab initio predictions of zeolite structures and 29Si NMR chemical shifts
649
Ab initio propagator analysis of triple-charge-transfer spectra for carbon disulphide
650
Ab initio properties and potential energy surface of the ground electronic state of
651
Ab initio properties of gaseous helium
652
Ab initio pseudopotential calculations for the electronic and geometric structures of hydrogen covered Si(1 1 4)-(2 1)
653
Ab initio pseudopotential calculations for the geometry and electronic structure of Si(1 1 4)-c(2 × 2)
654
Ab initio pseudopotential calculations on the effect of Mn doped on lattice parameters of L10 TiAl
655
Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN
656
Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface
657
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Original Research Article
658
Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution
659
Ab initio QM/MM molecular dynamics simulations of Ru3+ in aqueous solution
660
AB INITIO QUANTUM CHEMICAL ANDMIXED QUANTUMMECHANICS/MOLECULAR MECHANICS (QM/MM)METHODS FOR STUDYING ENZYMATIC CATALYSIS
661
Ab initio quantum chemical investigation of several isomers of anionic Si6
662
Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds
663
Ab initio quantum chemical study of electron transfer in carboranes
664
Ab initio quantum mechanical investigation of the photodissociation of HI and DI
665
Ab initio quantum mechanics; Deshielding; GIAO NMR shielding; Phosphorus NMR shielding; Second order many-body perturbation theory
666
Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
667
Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces
668
Ab initio quasidiabatic states for the reaction N + CH → NC + H Original Research Article
669
Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states
670
Ab initio replica-exchange Monte Carlo method for cluster studies
671
Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH3)2]+(M=Cu, Ag, Au)
672
Ab initio R-matrix/multi-channel quantum defect theory applied to molecular core excitation and ionization
673
Ab initio ro-vibrational levels of H3+ beyond the Born-Oppenheimer approximation
674
Ab initio RTM/NEGF study on electron transport through single molecules
675
Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8)
676
Ab initio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4.: An investigation on reactions of titanium–carbon cluster
677
ab initio SCF-MO study of structures of diazocine isomers
678
Ab initio SCRF study of the tautomeric equilibrium of 2-thiopyrimidine
679
Ab initio search for global minimum structures of neutral and anionic B4H5 clusters. Optical isomerism in B4H5 and
680
Ab initio simulation of and
681
Ab initio simulation of copper and silver adsorption on the MgO(1 1 1) surface
682
Ab initio simulation of defects in energetic materials. Part I. Molecular vacancy structure in RDX crystal Original Research Article
683
Ab initio simulation of diamond epitaxial growth on copper
684
Ab initio simulation of p-type silicon crystals
685
Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces
686
Ab initio simulation of the BaZrO3 (0 0 1) surface structure
687
Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides
688
Ab initio simulation of titanium dioxide clusters
689
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
690
Ab initio simulation on ideal shear strength of silicon
691
Ab initio simulation on the crystal structure and elastic properties of carbonated apatite
692
Ab initio simulation on the mechanism of proton transport in water
693
Ab initio simulations and STM-images for Co/Pt(1 1 0) surfaces
694
Ab initio simulations and STM-images for Co/Pt(1 1 0) surfaces
695
Ab initio simulations of clustering and precipitation in Al–Mg–Si alloys
696
Ab initio simulations of iron–nickel alloys at Earthʹs core conditions
697
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
698
Ab initio simulations of p-type porous silicon nanostructures
699
Ab initio simulations of silicene hydrogenation
700
Ab initio simulations of sulfuric acid solutions
701
Ab initio simulations of the NMR spectra of β-alanine conformers
702
Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al2O3(0 0 0 1) interface
703
Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches Original Research Article
704
Ab initio simulations on the behavior of small ion clouds in the WITCH Penning trap system
705
Ab initio simulations on the behavior of small ion clouds in the WITCH Penning trap system
706
Ab initio SOFA quantum dynamics for chemical reaction
707
Ab initio spectroscopy of Van der Waals molecules: a comparison of three different theoretical methods applied to NeHF and NeDF
708
Ab initio structural and energetic study of image (image, Ga) perovskites Original Research Article
709
Ab initio structural, electronic and optical properties of orthorhombic image
710
Ab initio structure and energetics of Pu(OH)4 and Pu(OH)4(H2O)n clusters: Comparison between density functional and multi-reference theories
711
Ab Initio Structure Determination and Functional Characterization Of CBM36: A New Family of Calcium-Dependent Carbohydrate Binding Modules
712
Ab initio structure determination and Rietveld refinement of Bi10Mo3O24 the member n=3 of the Bi2n+4MonO6(n+1) series
713
Ab Initio Structure Determination of a New Compound, BETA-SrGaBO4, from Powder X-Ray Diffraction Data,
714
Ab Initio Structure Determination of Lanthanum Cyclo-tetratungstate ALPHA-La2W2O9 from X-ray and Neutron Powder Diffraction
715
Ab Initio Structure Determination of New Compound LiAlB2O5
716
Ab Initio Structure Determination of New Mixed Zirconium Hydroxide Nitrates ZrM(OH)2(NO3)3 (M=K, Rb) from X-Ray Powder Diffraction Data
717
Ab initio structure determination of novel borate NaSrBO3
718
Ab initio structure determination of novel small-pore metal-silicates: knots-and-crosses structures
719
Ab initio structure determination via powder X-ray diffraction
720
Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes
721
Ab initio structure solution by charge flipping
722
Ab Initio Structure Solution of BaFeO2.8-delta, a New Polytype in the System BaFeOy (2.5less thanyless than3.0) Prepared from the Oxidative Thermal Decomposition of BaFe[(CN)5NO]·3H2O
723
Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)0.5 structure with layered wurtzite ZnS fragment
724
Ab initio structures and energetics of selected hydrogenated silicon clusters containing six to ten silicon atoms
725
Ab initio structures of (M2) and (M3) VO2 high pressure phases
726
Ab initio studies of (H2O)20H+ and (H2O)21H+ prismic, fused cubic and dodecahedral clusters: can H3O+ ion remain in cage cavity?
727
Ab initio studies of adsorption and migration surface processes on an α-Al2O3 surface
728
Ab initio studies of AgHe exciplex
729
Ab initio studies of amorphous carbon films
730
Ab initio studies of effect of intercalation on the properties of single walled carbon and gallium phosphide nanotubes
731
Ab initio studies of elastic properties and electronic structures of C and BN nanotubes
732
Ab initio studies of electronic and optical properties of graphene and graphene–BN interface
733
Ab initio studies of excited electronic state S2 of pyrazine and Franck–Condon simulation of its absorption spectrum
734
Ab initio studies of fullerene effect on chemical properties of naphazoline drop
735
Ab initio studies of half-metallic ferromagnetism in carbon-doped
736
Ab initio studies of hydrogen and oxygen chemisorptions on the cubic BN(1 1 1) surface
737
Ab initio studies of hydrogen desorption from low index magnesium hydride surface
738
Ab initio studies of hydrogen-bonded complexes: The H2O dimer, trimer and H2OCO
739
Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols
740
Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols
741
Ab initio studies of MHen+(M=Be, Mg; n=1–4) complexes
742
Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties
743
Ab initio studies of Nb doping effect on the formation of oxygen vacancy in rutile TiO2 Original Research Article
744
Ab initio studies of optical and magneto-optical spectra in 3d- and 4f-atom-based compounds
745
Ab initio studies of phonons in MgO by the direct method including LO mode Original Research Article
746
Ab initio studies of single-height Si(001) steps
747
Ab initio studies of single-height Si(001) steps
748
Ab initio studies of staggered Li adatoms on graphene
749
Ab initio studies of structural, elastic and thermal properties of copper indium dichalcogenides (CuInX2: X = S, Se, Te)
750
Ab initio studies of structural, electronic, optical and thermal properties of CuAlS2 chalcopyrite
751
Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX2: X = S, Se, Te)
752
Ab initio studies of ternary semiconductor BeB2C2
753
Ab initio studies of Th3N4, Th2N3 and Th2N2(NH)
754
Ab initio studies of the allylic hydroxylation: DFT calculation on the reaction of 2-methyl-2-butene with selenium dioxide
755
Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water
756
Ab initio studies of the cubic boron nitride (1 1 0) surface
757
Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states
758
Ab initio studies of the oxidation of methane with oxo-metal cations
759
Ab initio studies of the properties of intracellular thiols ergothioneine and ovothiol
760
Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide
761
Ab initio studies of the Si1−xGex alloy and its intrinsic defects
762
Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile
763
Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
764
Ab initio studies on acidity and tautomeric equilibrium constants of some benzoxa-, benzothia-, benzoselena-zolinone derivatives
765
Ab initio studies on magnetism and hybridization of the ternary germanide
766
Ab initio studies on modulus of elasticity of modified polycarbonates
767
Ab initio studies on photochemical reactions of Al atoms with H2 molecules
768
Ab initio studies on structures of the hexa-coordinate phosphorus intermediate for the phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine
769
Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone: Applications of the Scaled Hypersphere Search Method
770
Ab initio studies on the electronic structure of
771
Ab Initio Studies on the Interplay between Unconventional B···X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2···XCN···YF (X = Cl, Br; Y = Li, H, Cl) Complexes
772
Ab initio studies on the magnetic phase stability of iron Original Research Article
773
Ab initio studies on the mechanism of the cycloaddition reaction between ketene imine and formaldehyde — catalytic and solvent effects
774
Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn2(dpp)2(H2O)2Cl4] ⋅ 2H2O,dpp=2,3-bis(2-paridyl) pyrazine
775
Ab initio studies on the structural and magnetic properties of RhH
776
Ab initio studies on the structures and isomerization of the carbenoids CH2LiX (X = F, Cl)
777
Ab initio studies on the structures and vertical electron detachment energies of copper-water negative ion clusters Cu−(H2O)n and CuOH−(H2O)n−1
778
Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate Original Research Article
779
Ab initio studies toward understanding photoisomerization of acrylic acid in the gas phase
780
Ab Initio Studies: effect of various substituted on structural parameters and charge transfer energy of the Nafazolin drug and its nano carrier on fullerene
781
Ab initio study and spectral simulation of the photodetachment processe of dichlorocarbene anion
782
Ab initio study for reactions of BrO with BrO, OBrO, and Br2O2
783
Ab initio study for the effect of hydrogen bonds in the intermolecular interaction between high-spin molecules
784
Ab initio study for the intermolecular potential of the water–nitric oxide complex
785
Ab initio study of (CO2)n−: structures and stabilities of isomers
786
Ab initio study of 〈1 1 1〉 {1 1 0} superdislocation properties in B2-MgRE (RE = La–Er) intermetallics
787
Ab initio study of 1,3-dioxanes formation from formaldehyde dimer and alkenes
788
Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes
789
Ab initio study of 2,4-dihalosubstituted malonaldehyde and 2-halo-phenols in gas phase and solution Original Research Article
790
Ab initio study of 3C-SiC/M (M = Ti or Al) nano-hetero interfaces
791
Ab initio study of 5d-shells Ir substitution for Fe-based SmOFe1−xIrxAs Original Research Article
792
Ab initio study of absorption and emission spectra of PM567
793
Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene
794
Ab initio study of AgNH3 and its cation
795
Ab initio study of AlCu2M (M = Sc, Ti and Cr) ternary compounds under pressures
796
Ab initio study of ammonia adsorption states on an ice surface I: structures, adsorption energies and linear dependences on coverage ratio
797
Ab initio study of ammonia adsorption states on an ice surface II: theoretical characterization of the surface bound state
798
Ab initio study of antisite defective layered Ge2Sb2Te5
799
Ab initio study of atomic Cl adsorption on stoichiometric and reduced rutile TiO2 (110) surfaces
800
Ab initio study of atomic geometry and electronic states of GaSb(0 0 1) reconstructions
801
Ab initio study of AunIr (n = 1–8) clusters
802
Ab initio study of B32 clusters: competition between spherical, quasiplanar and tubular isomers
803
Ab initio study of band strength distribution for the D2Σ+–A2Π transition of AlO and the effect of R dependence of the electronic transition moment on the distribution
804
Ab initio study of band strengths for the F2Σ+–A2Π electronic transition of AlO
805
Ab initio study of base-functionalized single walled carbon nanotubes
806
Ab initio study of basic material properties of Fe, Co, and Ni ferromagnetic crystals
807
Ab initio study of Be (101̄0) surface dynamical properties
808
Ab initio study of benzene adsorption on the Cu(1 1 0) surface and simulation of STM images
809
Ab initio study of BF3+(HF)1–7 clusters
810
Ab initio study of BN nanoarchesʹ surfaces
811
Ab initio study of breakdown of the Condon approximation in the F2Σ+–A2Π electronic transition of AlO
812
Ab initio study of BrO3 isomers
813
Ab initio study of C20 isomers: geometry and vibrational frequencies
814
Ab initio study of C4O4 in Td symmetry
815
Ab initio study of C9 and LaC9+ clusters
816
Ab initio study of cation disorder in dolomite
817
Ab Initio Study of CeIn3 Intermetallic Compound Under Pressure by Electrnic structure calculations
818
Ab Initio Study of Chirality Effects Onphonon Spectra, Mechanical and Thermal Properties of Nearly Samediameter Single Wall Carbon Nanotubes
819
Ab initio study of Cmca phase of Bi50Sn50 ordered alloy
820
Ab initio study of CNT NO2 gas sensor
821
Ab initio study of CO adsorption on PdGa(1 1 0)
822
Ab initio study of CO2 −⋅CO2↔C2O4 − isomerization
823
Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive
824
Ab initio study of collisions between Li and C60
825
Ab initio study of competitive hydride formation in zirconium alloys
826
Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN)
827
Ab initio study of confinement and surface effects in hexagonal AlN nanotubes
828
Ab initio study of covalently functionalized carbon nanotubes
829
Ab initio study of cyanoguanidine isomers
830
Ab initio study of defect properties in YPO4
831
Ab initio study of dipolar defects and 180° domain walls in PbTiO3 Original Research Article
832
Ab initio study of dispersion of optic-like modes in a molten salt: Effect of ion polarization
833
Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80
834
Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2
835
Ab initio study of elastic properties of super hard and graphitic structures of C3N4
836
Ab initio study of electronic and optical properties of Be-chalcogenides in GW approximation
837
Ab initio study of electronic densities of states at copper–alumina interfaces Original Research Article
838
Ab initio study of electronic density of state and photoabsorption of Ga1−xMnxAs under pressure
839
Ab initio study of electronic properties of zincblende AlN and deformation potentials under hydrostatic stress
840
Ab initio study of electronic structure and magnetic properties of MFe3N (M = Ru and Os)
841
Ab initio study of electronic structure of strained Si1-x-yGexCy/Ge(00I)
842
Ab initio study of electronic structures and absorption properties of pure and Fe3+doped anatase TiO2
843
Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom Original Research Article
844
Ab initio study of electronic structures of InAs and GaSb nanowires along various crystallographic orientations
845
Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate
846
Ab initio study of electron–phonon coupling and excitonic linewidth in GaAs under pressure and in GaP
847
Ab initio study of element 113–gold interactions
848
Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces
849
Ab initio study of energies, structures and vibrational spectra of the complexes of water with carbon oxysulfide and nitrous oxide
850
Ab initio study of energy-level alignments in polymer-dye blends
851
Ab initio study of ethylene insertion into M–C bonds of alkylamidinates complexes of group IV ({R′NCRNR′}2MCH3+, M=Zr, Ti, R=H, Ph and R′=H, SiMe3)
852
Ab initio study of Eu3+–L (L=H2O, H2S, NH2CH3, S(CH3)2, imidazole) complexes
853
Ab initio study of excited electronic states and vibronic spectra of phenyl radical
854
Ab initio study of excited-state intramolecular proton dislocation in salicylic acid Original Research Article
855
Ab initio study of exciton transfer dynamics from a core–shell semiconductor quantum dot to a porphyrin-sensitizer
856
Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus Original Research Article
857
Ab initio study of ferromagnetic La0 × 5Ba0 × 5CoO3
858
Ab initio study of field emission from hydrogen defects in diamond subsurfaces
859
Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems
860
Ab initio study of gas phase and water-assisted tautomerization of maleimide and formamide
861
Ab initio study of gas phase and water-assisted tautomerization of maleimide and formamide
862
Ab initio study of graphite prismatic surfaces
863
Ab initio study of H photodetachment from the ethyl radical
864
Ab initio study of H+ + H2 collisions: Elastic/inelastic and charge transfer processes
865
Ab initio study of helium behavior in titanium tritides
866
Ab initio study of HXeF dimer and trimer
867
Ab initio study of hydride abstraction reaction in the Mg+–NH2CH3 complex
868
Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations
869
Ab initio study of hydrogen related defect in ZrO2: Consequences on dry and aqueous oxidation
870
Ab initio study of hyperconjugation effects on charge distribution in representative polycyclic alcohols
871
Ab initio study of incommensurately modulated crystals
872
Ab initio study of influence of 3d alloying elements on corrosion properties of non-passivated nickel-base alloys
873
Ab initio study of interaction between the OH hydroxyl and Ptn (n = 1–10) clusters
874
Ab initio study of interstitial migration in Fe–Cr alloys
875
Ab initio study of intramolecular proton transfer reactions in cytosine
876
Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation
877
Ab initio study of ion–ammonia complexes: geometry and many-body interactions
878
Ab initio study of ionic solutions by a polarizable continuum dielectric model
879
Ab initio study of iron nanowires encapsulated inside silicon nitride nanotubes
880
Ab initio study of isomers of neutral and ionized van der Waals dimer (CH3I)2
881
Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
882
Ab initio study of ladder-type polymers: Polythiophene and polypyrrole
883
Ab initio study of Lewis acid catalyzed nitrone cycloaddition to electron deficient alkenes. Does a Lewis acid catalyst change the reaction mechanism?
884
Ab initio study of low-temperature phase transformations in ternary solid solution TiCcN1−c
885
Ab initio study of luminescent chalcogenido silver(I) clusters [Ag4(μ-H2PCH2PH2) 4(μ4-E)]2+
886
Ab initio study of M(CH3CN)n clusters (M=Li+, Na+, Mg2+) in the gas phase Original Research Article
887
Ab initio study of magnetic properties of bimetallic Con−1Mn and Con−1V clusters
888
Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters
889
Ab initio study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2GeGe: and formaldehyde
890
Ab initio study of mechanism of forming a spiro-Si-heterocyclic ring compound from Me2SiSi: and formaldehyde
891
Ab initio study of mechanism of forming germanic bis-heterocyclic compound between germylene carbene (H2Gedouble bond; length as m-dashC:) and acetone
892
Ab initio study of Mg adatom and MgO molecule adsorption and diffusion on the MgO (0 0 1) surface
893
Ab initio study of MgH2 formation
894
Ab initio study of MgO stoichiometric clusters on the MgO(0 0 1) flat surface
895
AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
896
Ab initio study of molecular surface electrostatic potential of hydrogen fluoride clusters (HF)n, (n=2–15)
897
Ab initio study of native point defects in ZnO under pressure
898
Ab initio study of Nb2SC and Nb2S2C: Differences in coupling between the S and Nb–C layers
899
Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules
900
Ab initio study of NMR spectra of Li2S–SiS2 glass system
901
Ab initio study of NO2. VII. Ã 2B2←X̃ 2A1 nonadiabatic Franck–Condon absorption spectrum Original Research Article
902
Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H
903
Ab initio study of nonlinear optical properties of aromatic fused rings
904
Ab initio study of NOx compounds adsorption on SnO2 surface
905
Ab initio study of NOx compounds adsorption on SnO2 surface
906
Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals
907
Ab initio study of one-photon and two-photon absorption properties of 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles
908
Ab initio study of optimal control of ammonia molecular vibrational wavepackets: Towards molecular quantum computing
909
Ab initio study of oxygen point defects on tungsten trioxide surface
910
Ab initio study of pentacene on Au(0 0 1) surface
911
Ab initio study of pentacene on the Fe(1 0 0) surface
912
Ab initio study of periodic ice surfaces containing HCl
913
Ab initio study of phase competition in (La1 − c,Src)CoO3 solid solutions
914
Ab initio study of phase transformations in transition-metal disilicides
915
Ab initio study of phase transition and bulk modulus of NaH
916
Ab initio study of phonons and structural stabilities of the perovskite-type MgSiO3
917
Ab initio study of phonons in the rutile structure of SnO2 under pressure
918
Ab initio study of phonons in the rutile structure of TiO2 Original Research Article
919
Ab initio study of planar faults in bcc Fe and Mo Original Research Article
920
Ab initio study of pressure-induced phase transitions in the ordered Si50Ge50 alloy
921
Ab initio study of pristine and Si-doped capped carbon nanotubes interacting with nimesulide molecules
922
Ab initio study of protonated nitrosamide: a possible intermediate in the deNO x process
923
Ab initio study of reaction mechanism of C2+H2S
924
Ab initio study of reaction of dimethyl sulfoxide (DMSO) with OH radical
925
Ab initio study of rearrangements between C60 fullerenes
926
Ab initio study of rumpled relaxation and core-level shift of barium titanate surface
927
Ab initio study of S dynamics on iron surfaces
928
Ab initio study of self-interstitials in hcp-Zr
929
Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films
930
Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films
931
Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)
932
Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals
933
Ab initio study of small gallium phosphate clusters
934
Ab initio study of small gallium phosphate clusters (Chem. Phys. Letters 236 (1995) 609)
935
Ab initio study of small sulphuric acid - water clusters
936
Ab initio study of sodium intercalation into metal oxides
937
Ab initio study of solution energy and diffusion of caesium in uranium dioxide
938
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
939
Ab initio study of Solvent Effect on Zigzag (3, 0) Carbon Nanotube
940
Ab initio study of solvent effects on reactant–modifier complexes in enantioselective hydrogenation
941
Ab initio study of solvent kinetic isotope effects in microhydrated SN2 reactions
942
Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC
943
Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide Original Research Article
944
Ab initio study of structural and electronic properties of III-arsenide binary compounds
945
Ab initio study of structural and electronic properties of LiBe compound
946
Ab initio study of structural and electronic properties of ternary alkali-metal-based semimetal compounds
947
Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface
948
Ab initio study of structural and optical response properties of excess-electron lithium-hydride and sodium-fluoride clusters Original Research Article
949
Ab initio study of structural, bonding, and vibrational properties of AGaO2 (A = Ag, Cu) delafossites
950
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
951
Ab initio study of structural, electronic and dielectric properties of free standing ultrathin nanowires of noble metals
952
Ab initio study of structural, electronic and optical properties of ordered group-IV binary alloy Ge0.5Sn0.5
953
Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal
954
Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M = Mg, Ni, Zn)
955
Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides
956
Ab initio study of structures of hydrogen-bonded nitric acid complexes Original Research Article
957
Ab initio study of sulfur isotope fractionation in the reaction of OCS with OH
958
Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111)
959
Ab initio study of surface-mediated proton transfer in polymer electrolyte membranes
960
Ab initio study of the (SO2)(SO2− dimer: structures involving a two-electron SO bond
961
Ab initio study of the addition of atomic carbon with water Original Research Article
962
Ab initio study of the adsorption and desorption of Se on the Si(0 0 1) surface
963
Ab initio study of the adsorption of In on the Ge(0 0 1) surface
964
Ab initio study of the adsorption of In on the Si(0 0 1)-(2×2) surface
965
Ab initio study of the alkaline hydrolysis of a thio-β-lactam structure
966
Ab initio study of the amino group twisting and wagging reaction paths in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile Original Research Article
967
Ab initio study of the ammoniated ammonium ions NH4+(NH3)0–6 Original Research Article
968
Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys
969
Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes
970
Ab initio study of the binding strength of POSS-cation complexes
971
Ab initio study of the catalytic effect of H2O on the self-reaction of HO2
972
Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage
973
Ab initio study of the complexation of benzene with ammonium cations
974
Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1 − x,Fex)SiO3
975
Ab initio study of the core-excited OCS molecule: assignment of the L-shell excitation spectrum
976
Ab initio study of the cyclic isomers of N2S4 Original Research Article
977
Ab initio study of the cyclodimerization of uracil through butane-like and oxetane-like conical intersections
978
Ab initio study of the decomposition of formaldehyde
979
Ab initio study of the dissociation of formyl cyanide
980
Ab initio study of the double row model of the Si(5 5 3)–Au reconstruction
981
Ab initio study of the effect of hydrogen and point defects on arsenic segregation at Si (1 0 0)/SiO2 interfaces
982
Ab initio study of the effect of Zr content on elastic and electronic properties of L12–Al3(Sc1−xZrx) alloys
983
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
984
Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4
985
Ab initio study of the electronic spectrum of C2H2+.: I. Vertical spectrum and angular potential curves Original Research Article
986
Ab initio study of the electronic spectrum of C2H2+.: II. Stretching potential energy surfaces for low-lying doublet electronic states Original Research Article
987
Ab initio study of the electronic spectrum of Na2F Original Research Article
988
Ab initio study of the electronic spectrum of the heptacyanovanadate(III) complex
989
Ab initio study of the electronic spectrum of the PO2 radical
990
Ab initio study of the electronic states of BS including spin–orbit coupling
991
Ab initio study of the electronic structure of nickel phthalocyanine—monolayer and bulk
992
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
993
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
994
Ab initio study of the electronic structure of Sr2FeMoO6/SrTiO3 multilayers with Fe deficient interfaces
995
Ab initio study of the electronic structures and conduction properties of some novel low band-gap donor–acceptor polymers
996
Ab initio study of the elusive HO3(X2A″) radical and the reaction
997
Ab initio study of the energetics and thermodynamics of hydrogen abstraction from fluoromethanes by O(3P). II: CFnH4−n+O(3P)→CFnH4−n…O→CFnH3−n+OH (n=0,1,2)
998
Ab initio study of the energetics of photoinduced electron and proton transfer processes in a bio-inspired model of photochemical water splitting
999
Ab initio study of the enthalpy barriers of the high-pressure phase transition from the cubic-diamond to the β-tin structure of silicon and germanium
1000
Ab initio study of the equilibrium conformation of the ArCO+ ion Original Research Article
