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1
Ab initio determination of the dielectric response of GaAs, AlAs, C, and SrO in the weighted-density approximation Original Research Article
2
Ab initio determination of the framework structure of the heavy-metal oxide CsxNb2.54W2.46O14 from 100 kV precession electron diffraction data
3
Ab initio determination of the framework structure of the heavy-metal oxide CsxNb2.54W2.46O14 from 100 kV precession electron diffraction data
4
Ab Initio Determination of the Novel Perovskite-Related Structure of La7Mo7O30from Powder Diffraction
5
Ab initio determination of the nuclear relaxation contribution to the second hyperpolarizability of carbon disulfide
6
Ab initio determination of the rate coefficient for radiative association of
7
Ab initio determinations of magnetic circular dichroism
8
Ab initio development of a high-strength corrosion-resistant austenitic steel Original Research Article
9
Ab initio DFT cluster studies of angle-resolved NEXAFS spectra for differently coordinated oxygen at the V2O5(0 1 0) surface
10
Ab initio DFT computation of SnO2 and WO3 slabs and gas–surface interactions
11
Ab initio DFT computation of SnO2 and WO3 slabs and gas–surface interactions
12
Ab initio DFT investigations on structure of copper(I) bis-diazine complexes
13
Ab initio DFT study of urea adsorption and decomposition on the ZnO surface
14
Ab initio dipole moment function of H2S
15
Ab initio direct dynamic study on the reaction Br atoms with CH3Br
16
Ab initio direct dynamics studies on the reaction Br + SiH4
17
Ab initio direct molecular dynamics study of ClONO2+H3O+
18
Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex
19
Ab initio double-ζ (D95) valence bond calculations for the ground states of NO2, O3, and ClO2
20
AB INITIO DYNAMICS OF SURFACE CHEMISTRY
21
Ab initio dynamics of the He + H2+ M HeH+ + H reaction: potential energy surface and quantum mechanical cross-sections
22
Ab initio elastic properties and tensile strength of crystalline hydroxyapatite
23
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
24
Ab initio elasticity and thermal equation of state of MgSiO3 perovskite
25
Ab initio elasticity of FeS2 pyrite from 0 to 135 GPa
26
Ab initio electron affinities of AlH, SiH, GaH, and GeH, including characterization of bound excited states of SiH− and GeH−
27
Ab initio electronic band structure calculation of InP in the wurtzite phase
28
Ab initio electronic structure calculation of oxygen vacancies in rutile titanium dioxide
29
Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+
30
Ab initio electronic structure studies of Na2OH and its anion
31
Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT) Original Research Article
32
Ab initio ELNES/XANES spectral calculation of polar and non-polar grain boundaries in β-SiC Original Research Article
33
Ab initio energetics of charge compensating point defects: A case study on MgO
34
Ab initio energetics of some fission products (Kr, I, Cs, Sr and He) in uranium dioxide
35
Ab initio energetics of transition metal ordering in decagonal Al–Co–Cu
36
Ab initio energetics of transition metal ordering in decagonal Al–Co–Cu
37
Ab initio energy partitioning at the correlated level
38
Ab initio equation-of-motion coupled-cluster molecular dynamics with ‘on-the-fly’ diabatization: the doublet-like feature in the photoabsorption spectrum of ethylene
39
Ab initio evaluations of the He solubility in liquid Li
40
Ab initio finite oligomer method for nonlinear optical properties of conjugated polymers. Effect of electron correlation on the static longitudinal hyperpolarizability of polyacetylene
41
Ab initio Folding Simulation of the Trp-cage Mini-protein Approaches NMR Resolution
42
Ab initio folding simulation of Trpcage by replica exchange with hybrid Hamiltonian Original Research Article
43
Ab initio formation energies of Fe–Cr alloys
44
Ab initio fragment orbital theory (AFOT): application to some two-photon-absorbing (TPA) molecules
45
Ab initio G2(MP2, SVP) study of the reaction of hydroxymethylene with formaldehyde
46
Ab initio gas-phase bond energies of CNHx isomers and the reactivity and stability of aminomethylidyne (CNH2) on metal surfaces: UBI-QEP analysis
47
Ab Initio GB Study of Methylation Reaction of Adenine, Cytosine, Guanine, and Thymine by Methanediazonium Ion
48
Ab initio generalized valence force field for zeolite modelling 2. Aluminosilicates Original Research Article
49
Ab initio generalized valence force field for zeolite modelling. 1. Siliceous zeolites Original Research Article
50
Ab initio generation of amorphous semiconducting structures. The case of a-Si
51
Ab initio gradient corrected density functional molecular dynamics: investigation of structural and dynamical properties of the Li8 cluster
52
Ab initio g-tensor calculations of hydrogen bond effects on a nitroxide spin label
53
Ab initio g-tensor calculations of the thioether substituted tyrosyl radical in galactose oxidase
54
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
55
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
56
Ab initio Hartree-Fock calculations of LaMnO3 (110) surfaces
57
Ab initio Hartree-Fock molecular dynamics with parallel processing: application to small neutral and charged Lin clusters
58
Ab initio Hartree–Fock study and charge density analysis of beryl (Al4Be6Si12O36)
59
Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@Cn (n = 32−180)
60
Ab initio infra-red spectra of iron-polycyclic aromatic hydrocarbon compounds: a model case
61
Ab initio infrared spectrum of liquid water
62
Ab initio infrared spectrum of lower frequency vibrations in cyclohexene: Paper I
63
Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient
64
Ab initio interaction potential of methane and nitrogen
65
Ab initio interaction potential of the spin-polarized manganese dimer
66
Ab initio interface configuration determination for β″ in Al–Mg–Si: Beyond the constraint of a preserved precipitate stoichiometry
67
Ab initio interionic potentials for UN by multiple lattice inversion
68
Ab Initio Intermolecular Potential Energy Surface of CO2–C2H2 Complex
69
Ab initio interpretation of sum frequency generation spectra of 4-cyanopyridine adsorbed on Au(1 1 1) Original Research Article
70
Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds
71
Ab initio investigation of Al- and Ga-doped single-walled boron nitride nanotubes as ammonia sensor
72
Ab initio investigation of Al/Mo2B interfacial adhesion
73
Ab initio investigation of FeTi–H system
74
Ab initio investigation of halogen bonding interactions involving fluorine as an electron acceptor
75
Ab initio investigation of hydrogenation of (BN)12
76
Ab initio investigation of icosahedral Si60
77
Ab initio investigation of oxygen adsorption on the stability of carbon nanotube field effect transistors (CNTFETs)
78
Ab initio investigation of potential indium and gallium free chalcopyrite compounds for photovoltaic application Original Research Article
79
Ab initio investigation of radiation defects in tungsten: Structure of self-interstitials and specificity of di-vacancies compared to other bcc transition metals
80
Ab initio investigation of Sarin micro-hydration
81
Ab initio investigation of structural and electronic properties of zinc blende AlN1−xBix alloys
82
Ab initio investigation of the adsorption of organic molecules at Si(1 1 1) and Si(1 0 0) surfaces
83
Ab initio investigation of the atomic charges in the KcsA channel selectivity filter
84
Ab initio investigation of the elastic and piezoelectric properties of lithium based Chalcogenides LiMX2 (M = Ga,In; X = S,Se)
85
Ab initio investigation of the electronic spectrum of the chloroformyl radical ClCO
86
Ab initio investigation of the electronic structure of CeRh2Sb2
87
Ab initio investigation of the Jahn–Teller distortion effect on the stabilizing lithium intercalated compounds
88
Ab initio investigation of the lowest 2A″ and 2A′ potential energy surfaces of the Kr− cationic system
89
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
90
Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W Original Research Article
91
Ab initio investigation of the photofragmentation of bromomethanol
92
Ab initio investigation of the possibility of formation of endohedral complexes between H2 molecules and B-, N- and Si-doped C60 fullerenes
93
Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene Original Research Article
94
Ab initio investigation of the SCN− chemisorption of single-walled boron nitride nanotubes
95
Ab initio investigation of the structural, elastic and electronic properties of the anti-perovskite TlNCa3
96
Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
97
Ab Initio Investigation of the Switching Behavior of the Dithiole-Benzene Nano-Molecular Wire
98
Ab initio investigation of the temporary anion states of silane and the linear silanes: (SinH2n+2), n=2–5
99
Ab initio investigation of the topology and properties of three-dimensional clusters of water (H2O)n
100
Ab initio investigation of the vibronic structure and the spin–orbit coupling in the X2Πu state of C2D2+
101
Ab initio investigation of twin boundary motion in the magnetic shape memory Heusler alloy Ni2MnGa
102
Ab initio investigation on electron transfer in molecular electronic devices: A minimal model study
103
Ab initio investigation on nucleophilic ring opening of 1,3,2-oxathiaphospholane: nucleophilic substitution at phosphorus coupled with pseudorotation
104
Ab initio investigation on the chemical origin of the firefly bioluminescence
105
Ab initio investigation on the valence and dipole-bound states of CNa− and SiNa−
106
Ab initio investigations in magnetic oxides
107
Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes
108
Ab initio investigations of magnetic properties of thin film Heusler alloys
109
Ab initio investigations of native and protonic point defects in Mg2SiO4 polymorphs under high pressure
110
Ab initio investigations of phonons and thermodynamic properties of ScZn and YZn in the B2 structure
111
Ab Initio Investigations of Some 1, 2-Diols Rearrangement Via G3 Calculations
112
Ab initio investigations of some molecular complexes containing hydrogen cyanide: hydrogen-bonded or donor–acceptor?
113
Ab initio investigations of structural, elastic and electronic properties of ZnSiP2: Pressure effect
114
Ab initio investigations of the C2F4S isomers and of their interconversions
115
Ab initio investigations of the electronic structure and chemical bonding of Li2ZrN2
116
Ab initio investigations of the electronic structure of HeCH+ and HeCH2+
117
Ab initio investigations of the pyrrole dimer: a direct observation of the π-facial hydrogen bond
118
Ab Initio Investigations of the Rearrangements of Some Sodium β-Halo alkoxides via G3 Calculations
119
Ab Initio Investigations of the Rearrangements of some β-Haloalkoxides to Epoxides via G3 Calculations
120
Ab initio investigations on neutral clusters of ammonia: (NH3)n (n=2–6)
121
Ab initio investigations on neutral hydrogen peroxide clusters: (H2O2)n (n=2–4)
122
Ab initio investigations on the CaO2+ dication
123
Ab initio investigations on the dislocation core properties in zinc-blende semiconductors
124
Ab initio investigations on the photophysics of indole
125
Ab initio isotope simulated dynamics in the adiabatic approximation
126
Ab initio kinetic study on the low-energy paths of the HO + C2H4 reaction
127
Ab initio lattice dynamics and elastic constants of ZrC
128
Ab initio lattice dynamics and thermodynamic properties of SrO under pressure Original Research Article
129
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
130
Ab initio lattice dynamics of Ag(1 1 0)
131
Ab initio lattice dynamics of Ag(1 1 0)
132
Ab initio lattice dynamics of metal surfaces
133
Ab initio lattice dynamics of metal surfaces
134
Ab initio lattice stabilities of some elemental complex structures
135
Ab initio lattice stabilities of some elemental complex structures
136
Ab initio lattice stability in comparison with CALPHAD lattice stability
137
Ab initio lattice stability in comparison with CALPHAD lattice stability
138
Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4 Original Research Article
139
Ab initio LC-DFT study of graphene, multilayer graphenes and graphite
140
Ab initio LDA+U prediction of the tensile properties of chromia across multiple length scales
141
Ab initio localisation of adsorption sites in guest/host systems: application to the system thionine in zeolite NaY
142
Ab initio method for predicting tertiary structures of globular proteins
143
Ab initio MO and density functional studies on the vibrational spectra of 1,4-benzoquinone, and its anion and dianion Original Research Article
144
Ab initio MO and quasi-classical direct ab initio MD studies on the nitrogen inversion of trimethylamine
145
Ab initio MO approach to the magnetic interactions in chain structure of A2MnF5
146
Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor–acceptor (EDA) complex H3N–BF3
147
Ab initio MO calculations of hyperfine coupling constants of hydronium radical H3O
148
Ab initio MO investigations of molecular structures in the ground and first excited states of heterocyclic pyridinium betaine
149
Ab initio MO studies of DCNQI molecules
150
Ab initio MO studies of interaction mechanisms of Protein Kinase C with cell membranes Original Research Article
151
Ab initio MO studies of Si4NO+ clusters
152
Ab initio MO studies on the photodissociation of C2H2 from the S1 (1Au) state. Non-adiabatic effects and S-T interaction
153
Ab initio MO studies on the photodissociation of C2H2 from the S1(1Au) state. II. Mechanism involving triplet states
154
Ab initio MO studies on the photodissociation of the methoxy family CX3Y (X H, F; Y O, S) from the Ã2A1 state
155
Ab initio MO studies on the stability of intercalation compound Cu–hBN
156
Ab initio MO study of m-phenylenediamine and 2,4-diamino-1,3,5-triazine dication diradicals
157
Ab initio MO study of solvated negative alkali atom clusters: [M(H2O)n]− and [M(NH3)n]− (M Na and Li, n = 1−3)
158
Ab initio MO study of the A, D and third 2pi states of CO+
159
Ab initio MO study of the A, D and third 2Π states of CO+
160
Ab initio MO study of the geometries and energetics of the C3H− anion
161
Ab initio MO–CI based quantum master equation approach: Exciton dynamics of weakly and strongly coupled J-type aggregates
162
Ab initio model study on a water molecule between graphite layers Original Research Article
163
Ab initio model study on acetylcholinesterase catalysis: potential energy surfaces of the proton transfer reactions
164
Ab initio modeling of Al adsorption on CaF2 surfaces
165
Ab initio modeling of clean and Y-doped grain boundaries in alumina and intergranular glassy films (IGF) in b-Si3N4
166
AB INITIO MODELING OF ELECTRON SUBSYSTEM OF MULTIATOMIC CRYSTALS: SOFTWARE PACKAGE
167
Ab initio modeling of electronic and optical properties of hafnium silicates
168
Ab initio modeling of fused silica, crystal quartz, and water Raman spectra
169
Ab initio modeling of glass corrosion: Hydroxylation and chemisorption of oxalic acid at diopside and åkermanite surfaces Original Research Article
170
Ab initio modeling of interstitial oxygen in crystalline SiGe alloys
171
Ab initio modeling of metallic Pd80Si20 glass
172
Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies
173
Ab initio modeling of the behavior of helium and xenon in actinide dioxide nuclear fuels
174
Ab initio modeling of the solvent influence on the azohydrazone tautomerism
175
Ab initio modeling of volume–temperature curves for glassforming systems
176
Ab initio modeling study of boron diffusion in silicon
177
Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion Original Research Article
178
Ab initio modelling of defect properties with substitutional and interstitials elements in steels and Zr alloys
179
Ab initio modelling of neutral and cationic Hg–benzene complexes
180
Ab initio modelling of silver adhesion on the corundum (0001) surface
181
Ab initio modelling of volatile fission products in uranium mononitride
182
Ab initio molecular dynamics (MD) calculations of hyperfine coupling constants of methyl radical
183
Ab initio molecular dynamics around a conical intersection: Li(2p) + H2
184
Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3
185
Ab initio molecular dynamics investigations on the SN2 reactions of OH− with NH2F and NH2Cl
186
Ab initio molecular dynamics of hydroxyl–water coadsorption on Rh(1 1 1)
187
Ab initio molecular dynamics of ion solvation. The case of Be2+ in water
188
Ab initio molecular dynamics of pseudorotating Li5
189
Ab initio molecular dynamics of retinals
190
Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes
191
Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74
192
Ab initio molecular dynamics simulation for the insertion process of Si and Ca atoms into C74
193
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
194
Ab initio molecular dynamics simulation of methanol adsorbed in chabazite
195
Ab initio molecular dynamics simulation of photodetachment reaction of cyclopentoxide
196
Ab initio molecular dynamics simulation of redox reactions in solution Original Research Article
197
Ab initio molecular dynamics simulation of the OH radical in liquid water
198
Ab initio molecular dynamics simulation on SiN + CH and SiC + NH reactions
199
Ab initio molecular dynamics simulations of aluminum ion solvation in water clusters
200
Ab initio molecular dynamics simulations of excited hydrogen halides and methyl halides
201
Ab initio molecular dynamics simulations of oxygen-deficient centers in pure and Ge-doped silica glasses: Structure and optical properties
202
Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical
203
Ab initio molecular dynamics simulations of β-d-glucose and β-d-xylose degradation mechanisms in acidic aqueous solution Original Research Article
204
Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules
205
Ab initio molecular dynamics simulations with a HOMO–LUMO gap biasing potential to accelerate rare reaction events
206
Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O4
207
Ab initio molecular dynamics study of cis–trans photoisomerization in ethylene
208
Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions
209
Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100)
210
Ab initio molecular dynamics study of ion-surface interactions
211
Ab initio molecular dynamics study of liquid methanol
212
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
213
Ab initio molecular dynamics study of solid nitromethane
214
Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
215
Ab initio molecular dynamics study of the hydration of the formohydroxamate anion Original Research Article
216
Ab initio molecular dynamics study of the structure of undercooled Ni melt
217
Ab initio molecular dynamics study on the hydrolysis of molecular chlorine
218
Ab initio molecular dynamics study on the thermal dissociation of acetic acid
219
Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene
220
Ab initio molecular dynamics, a simple algorithm for charge extrapolation Original Research Article
221
Ab initio molecular dynamics: Plane waves vs. local basis: The role of energy cutoff on the convergence of molecular properties
222
Ab initio molecular orbital analysis of acetaldehyde dimers.: Thermodynamic properties
223
Ab initio molecular orbital and density functional studies on the ring-opening reaction of 2H-thiete
224
Ab initio molecular orbital calculation considering the quantum mechanical effect of nuclei by path integral molecular dynamics
225
Ab initio molecular orbital calculation of the second hyperpolarizability of the carbon disulfide molecule: electron correlation and frequency dispersion
226
Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry Original Research Article
227
Ab initio molecular orbital calculations by the resonating Hartree-Fock approach: superposition of non-orthogonal Slater determinants
228
Ab initio molecular orbital calculations of potential energy surfaces for the N(4S, 2D, 2P)+H2 reactions
229
Ab initio molecular orbital calculations of the mechanism of oxidation of boron and aluminum monohalides
230
Ab initio molecular orbital calculations of the static polarizabilities of xanthone analogues
231
Ab initio molecular orbital characterization of sources for photo-assisted radical beam epitaxy of group-III nitrides
232
Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface
233
Ab initio molecular orbital studies of possibility the ferromagnetic ordering in the isoelectron-substituted ferrocarbon modifications
234
Ab initio molecular orbital study of 1,3,5-triazine derivatives for phosphorescent organic light emitting devices
235
Ab initio molecular orbital study of adsorption of atomic hydrogen on graphite:: Insight into hydrogen storage in carbon nanotubes Original Research Article
236
Ab initio molecular orbital study of dinitrobenzene radical anions
237
Ab initio molecular orbital study of excited electronic states of the vinyl radical
238
Ab initio molecular orbital study of OH−(H2O)n and SH−(H2O)n in the gas phase
239
Ab initio molecular orbital study of the isomerization reaction surfaces of C3 and C3−
240
Ab initio molecular orbital study of the mechanism of photodissociation of formamide
241
Ab initio molecular orbital study of the mechanism of SO2 oxidation catalyzed by carbon Original Research Article
242
Ab initio molecular orbital study of the O(1D) insertion into the C–C bond in cyclopropane and ethane
243
Ab initio molecular orbital study of the substituent effect on phosphine–borane complexes
244
Ab initio molecular orbital study of the weak C̃2A′←X̃2A′ transition of the vinyl radical
245
Ab initio molecular orbital study on atmosphere-sensitive characteristics of the alternate supply OMVPE growth of ZnSe
246
Ab initio molecular orbital study on the H2 loss reaction from ethane cation, C2H6+
247
Ab initio molecular orbitals studies and NBO analysis of conformational preference in 2-hydroxypiperidine
248
Ab initio molecular simulations on specific interactions between amyloid beta and monosaccharides
249
Ab initio molecular simulations with numeric atom-centered orbitals Original Research Article
250
Ab initio molecular treatment for charge transfer by S3+ ion on hydrogen
251
Ab initio molecular treatment of charge transfer processes induced by collision of C2+ ions with the OH radical: A linear approach
252
Ab initio molecular-dynamics simulation method for complex liquids Original Research Article
253
Ab initio Monte Carlo simulations for finite-temperature properties: application to lithium clusters and bulk liquid lithium
254
Ab initio Monte Carlo: application to Li8
255
Ab initio MO–VB study of water dimer Original Research Article
256
Ab initio MP2 and DFT calculations of geometry and solution tautomerism of purine and some purine derivatives Original Research Article
257
Ab initio MP2 and FTIR matrix isolation studies on tert-butanethiol complexes with water
258
Ab initio MP2/GIAO/NBO study of the d-syn-axial effect in 13C NMR spectroscopy
259
Ab initio MRD-CI study of excited states of chloromethanol ClCH2OH and photofragmentation along C–O and C–Cl cleavage
260
Ab initio MRD-CI study on the low-lying excited states of ClNO2
261
Ab initio MRSD-CI calculations of the ground and the two lowest-lying excited states of pyrene
262
Ab initio MRSDCI calculations of the g-tensor components of [Cu(H2O)6]2+ complexes
263
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
264
Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment
265
Ab initio no core shell model
266
Ab initio no core shell model
267
Ab initio no-core shell model calculations using realistic two- and three-body interactions
268
Ab initio No-Core Shell Model --Recent results and future prospects
269
Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule
270
Ab initio non-adiabatic coupling elements: the conical intersection between the 22A′ and the 32A′ of the H+H2 system
271
Ab initio nonadiabatic coupling elements: the conical intersection between the three lower states of the {H2O} system
272
Ab Initio nonlinear optical properties of polyacetylene from finite oligomer calculations
273
Ab Initio nuclear shielding calculations of a model α-(1 → 4)-glucan
274
Ab initio nuclear shielding parameters and spin-rotation coupling constants of FBO, ClBO and FBS
275
Ab initio optical properties of BN in the cubic and in the layered hexagonal phase
276
Ab initio oscillator strengths and transition probabilities in aluminum-like calcium, Ca VIII
277
Ab initio oscillator strengths and transition probabilities of transitions from 2s22p23l and 2s2p33l in S X
278
Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of
279
Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
280
Ab initio path integral ring polymer molecular dynamics: Vibrational spectra of molecules
281
Ab initio path integral simulation study on 16O/18O isotope effect in water and hydronium ion
282
Ab initio path integral study of isotope effect of hydronium ion
283
Ab initio phasing of high-symmetry macromolecular complexes: successful phasing of authentic poliovirus data to 3.0 Å resolution
284
Ab initio phonon calculations for L12 Ni3Al and B2 NiAl
285
Ab initio phonon dispersion calculations for TixGanAsm and TixGanPm compounds
286
Ab initio phonon dispersions for PbTe
287
Ab initio polarizabilities calculations of singly charged polyacetylene oligomers
288
Ab initio polarizabilities of polyenic chains with conformational defects
289
Ab initio potential curves for the , and states of
290
Ab initio potential curves for the and states of : Existence of a double minimum
291
Ab initio potential curves of the fragments and diatomics-in-molecules potential energy surfaces for the SH⋯Kr complex
292
Ab initio potential energy curves and transition dipole moments for the low-lying states of CH+
293
Ab initio potential energy curves and transition dipole moments for the X 2Σ+, A 2Π and B′ 2Σ+ states of MgH
294
Ab initio potential energy surface and bound states of the Ar–BH complex
295
Ab initio potential energy surface and bound states of the Xe–HF complex
296
Ab initio potential energy surface and molecular dynamics simulations for the determination of the diffusion coefficient of water in silicalite-1
297
Ab initio potential energy surface and rotationally inelastic collisions of hydroxide of lithium (LiH) with argon (Ar): State-to-state inelastic rotational cross section
298
Ab initio potential energy surface and rovibrational bound states for the Kr–HCCCN complex
299
Ab initio potential energy surface and rovibrational spectra of Ne–N2O
300
Ab initio potential energy surface and rovibrational states of HBO
301
Ab initio potential energy surface and vibrational energies of Li3−
302
Ab initio potential energy surface and vibrational frequencies of Ã(1A″) HCF
303
Ab initio potential energy surface for the carbon dioxide molecule pair and thermophysical properties of dilute carbon dioxide gas
304
Ab initio potential energy surface for the low-frequency out-of-plane bending motions of the water trimer
305
Ab initio potential energy surface for the reaction of O(3P) with CH2F
306
Ab initio potential energy surface of NeOCS
307
Ab initio potential energy surface of the Ne…CO complex
308
Ab initio potential energy surfaces for the 1A′ and 3A′ states of the MgH(X2Σ+) + H(2S) system
309
Ab initio potential energy surfaces for the I(2P3/2)+O2(a 1Δg)⇔I(2P1/2)+O2(X 3Σ−g) energy transfer process
310
Ab initio potential energy surfaces for the large-amplitude motions of quasi-symmetric top molecules: CH3NCS and SiH3NCO
311
Ab initio potential energy surfaces for the study of rotationally inelastic collisions
312
Ab initio potential energy surfaces of large-amplitude motions for quasi-symmetric top molecules: CH3NCO
313
Ab initio potential functions for the ionic states of OH
314
Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+
315
Ab initio powder structure analysis and theoretical study of two thiazole derivatives
316
Ab initio prediction for the ionic conduction of lithium in and olivine materials
317
Ab initio prediction of elastic and thermal properties of cubic TiO2
318
Ab initio prediction of extremely large first hyperpolarizability of polyphosphaacetylene and polyphosphasilyne
319
Ab initio prediction of molecular crystal structures
320
Ab initio prediction of polypeptide structure from its sequence Original Research Article
321
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
322
Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure
323
Ab initio prediction of the first and second pressure derivatives of isothermal bulk modulus for the high-pressure rocksalt phase of ZnO
324
Ab initio prediction of the Li5Ge2 Zintl compound
325
Ab initio prediction of the spectra of carbon cumulenes Original Research Article
326
Ab initio prediction of the spectroscopic constants of NaN: Another potential candidate for a new Na-bearing interstellar molecule
327
Ab initio prediction of the structure and energetics of the complexes of 1-nitro-1-(4-nitrophenyl)ethane and TBD and MTBD bases
328
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
329
Ab initio prediction of thermodynamically feasible reaction directions from biochemical network stoichiometry
330
Ab initio prediction of vibrational states of the HeCuF helium-containing complex
331
Ab initio predictions of ferroelectric ternary fluorides with the LiNbO3 structure
332
Ab initio predictions of large hyperpolarizability push-pull polymers. Julolidinyl-n-isoxazolone and julolidinyl-n-N,N′-diethylthiobarbituric acid
333
Ab initio predictions of potassium partitioning between Fe and Al-bearing MgSiO3 perovskite and post-perovskite
334
Ab initio predictions of the lowest electronic states, structures vibrational frequencies of phenylphosphinidene
335
Ab initio predictions of zeolite structures and 29Si NMR chemical shifts
336
Ab initio propagator analysis of triple-charge-transfer spectra for carbon disulphide
337
Ab initio properties and potential energy surface of the ground electronic state of
338
Ab initio properties of gaseous helium
339
Ab initio pseudopotential calculations for the electronic and geometric structures of hydrogen covered Si(1 1 4)-(2 1)
340
Ab initio pseudopotential calculations for the geometry and electronic structure of Si(1 1 4)-c(2 × 2)
341
Ab initio pseudopotential calculations on the effect of Mn doped on lattice parameters of L10 TiAl
342
Ab initio pseudopotential studies of the pressure dependences of structural, electronic and optical properties for GaN
343
Ab initio pseudopotential study of dehydrogenation of methanol on oxygen modified Ag(110) surface
344
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory Original Research Article
345
Ab initio QM/MM dynamics of anion–water hydrogen bonds in aqueous solution
346
Ab initio QM/MM molecular dynamics simulations of Ru3+ in aqueous solution
347
AB INITIO QUANTUM CHEMICAL ANDMIXED QUANTUMMECHANICS/MOLECULAR MECHANICS (QM/MM)METHODS FOR STUDYING ENZYMATIC CATALYSIS
348
Ab initio quantum chemical investigation of several isomers of anionic Si6
349
Ab initio quantum chemical predictions of enthalpies of formation, heat capacities, and entropies of gas-phase energetic compounds
350
Ab initio quantum chemical study of electron transfer in carboranes
351
Ab initio quantum mechanical investigation of the photodissociation of HI and DI
352
Ab initio quantum mechanics; Deshielding; GIAO NMR shielding; Phosphorus NMR shielding; Second order many-body perturbation theory
353
Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method
354
Ab initio quantum-mechanical modeling of pyrophyllite [Al2Si4O10(OH)2] and talc [Mg3Si4O10(OH)2] surfaces
355
Ab initio quasidiabatic states for the reaction N + CH → NC + H Original Research Article
356
Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states
357
Ab initio replica-exchange Monte Carlo method for cluster studies
358
Ab initio research on third-order nonlinear optical properties of linear complexes [M(I)(PH3)2]+(M=Cu, Ag, Au)
359
Ab initio R-matrix/multi-channel quantum defect theory applied to molecular core excitation and ionization
360
Ab initio ro-vibrational levels of H3+ beyond the Born-Oppenheimer approximation
361
Ab initio RTM/NEGF study on electron transport through single molecules
362
Ab initio SCF and DFT models of met-car adducts: Ti8C12(L)n (L = Cl, NH3, CO, C6H6; n = 4, 8)
363
Ab initio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4.: An investigation on reactions of titanium–carbon cluster
364
ab initio SCF-MO study of structures of diazocine isomers
365
Ab initio SCRF study of the tautomeric equilibrium of 2-thiopyrimidine
366
Ab initio search for global minimum structures of neutral and anionic B4H5 clusters. Optical isomerism in B4H5 and
367
Ab initio simulation of and
368
Ab initio simulation of copper and silver adsorption on the MgO(1 1 1) surface
369
Ab initio simulation of defects in energetic materials. Part I. Molecular vacancy structure in RDX crystal Original Research Article
370
Ab initio simulation of diamond epitaxial growth on copper
371
Ab initio simulation of p-type silicon crystals
372
Ab initio simulation of Si-doped GaAs(110) cross-sectional surfaces
373
Ab initio simulation of the BaZrO3 (0 0 1) surface structure
374
Ab initio simulation of the fundamental vibrational frequencies of selected pyrite-type pnictides
375
Ab initio simulation of titanium dioxide clusters
376
Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice
377
Ab initio simulation on ideal shear strength of silicon
378
Ab initio simulation on the crystal structure and elastic properties of carbonated apatite
379
Ab initio simulation on the mechanism of proton transport in water
380
Ab initio simulations and STM-images for Co/Pt(1 1 0) surfaces
381
Ab initio simulations and STM-images for Co/Pt(1 1 0) surfaces
382
Ab initio simulations of clustering and precipitation in Al–Mg–Si alloys
383
Ab initio simulations of iron–nickel alloys at Earthʹs core conditions
384
Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride
385
Ab initio simulations of p-type porous silicon nanostructures
386
Ab initio simulations of silicene hydrogenation
387
Ab initio simulations of sulfuric acid solutions
388
Ab initio simulations of the NMR spectra of β-alanine conformers
389
Ab initio simulations on AgCl(1 1 1) surface and AgCl(1 1 1)/α-Al2O3(0 0 0 1) interface
390
Ab initio simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches Original Research Article
391
Ab initio simulations on the behavior of small ion clouds in the WITCH Penning trap system
392
Ab initio simulations on the behavior of small ion clouds in the WITCH Penning trap system
393
Ab initio SOFA quantum dynamics for chemical reaction
394
Ab initio spectroscopy of Van der Waals molecules: a comparison of three different theoretical methods applied to NeHF and NeDF
395
Ab initio structural and energetic study of image (image, Ga) perovskites Original Research Article
396
Ab initio structural, electronic and optical properties of orthorhombic image
397
Ab initio structure and energetics of Pu(OH)4 and Pu(OH)4(H2O)n clusters: Comparison between density functional and multi-reference theories
398
Ab Initio Structure Determination and Functional Characterization Of CBM36: A New Family of Calcium-Dependent Carbohydrate Binding Modules
399
Ab initio structure determination and Rietveld refinement of Bi10Mo3O24 the member n=3 of the Bi2n+4MonO6(n+1) series
400
Ab Initio Structure Determination of a New Compound, BETA-SrGaBO4, from Powder X-Ray Diffraction Data,
401
Ab Initio Structure Determination of Lanthanum Cyclo-tetratungstate ALPHA-La2W2O9 from X-ray and Neutron Powder Diffraction
402
Ab Initio Structure Determination of New Compound LiAlB2O5
403
Ab Initio Structure Determination of New Mixed Zirconium Hydroxide Nitrates ZrM(OH)2(NO3)3 (M=K, Rb) from X-Ray Powder Diffraction Data
404
Ab initio structure determination of novel borate NaSrBO3
405
Ab initio structure determination of novel small-pore metal-silicates: knots-and-crosses structures
406
Ab initio structure determination via powder X-ray diffraction
407
Ab initio structure modeling of ZrO2 nanosheets and single-wall nanotubes
408
Ab initio structure solution by charge flipping
409
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
410
Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)0.5 structure with layered wurtzite ZnS fragment
411
Ab initio structures and energetics of selected hydrogenated silicon clusters containing six to ten silicon atoms
412
Ab initio structures of (M2) and (M3) VO2 high pressure phases
413
Ab initio studies of (H2O)20H+ and (H2O)21H+ prismic, fused cubic and dodecahedral clusters: can H3O+ ion remain in cage cavity?
414
Ab initio studies of adsorption and migration surface processes on an α-Al2O3 surface
415
Ab initio studies of AgHe exciplex
416
Ab initio studies of amorphous carbon films
417
Ab initio studies of effect of intercalation on the properties of single walled carbon and gallium phosphide nanotubes
418
Ab initio studies of elastic properties and electronic structures of C and BN nanotubes
419
Ab initio studies of electronic and optical properties of graphene and graphene–BN interface
420
Ab initio studies of excited electronic state S2 of pyrazine and Franck–Condon simulation of its absorption spectrum
421
Ab initio studies of fullerene effect on chemical properties of naphazoline drop
422
Ab initio studies of half-metallic ferromagnetism in carbon-doped
423
Ab initio studies of hydrogen and oxygen chemisorptions on the cubic BN(1 1 1) surface
424
Ab initio studies of hydrogen desorption from low index magnesium hydride surface
425
Ab initio studies of hydrogen-bonded complexes: The H2O dimer, trimer and H2OCO
426
Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols
427
Ab initio studies of hyperconjugation effects on charge distribution in tetracyclododecane alcohols
428
Ab initio studies of MHen+(M=Be, Mg; n=1–4) complexes
429
Ab initio studies of Mo-based alloys: Mechanical, elastic, and vibrational properties
430
Ab initio studies of Nb doping effect on the formation of oxygen vacancy in rutile TiO2 Original Research Article
431
Ab initio studies of optical and magneto-optical spectra in 3d- and 4f-atom-based compounds
432
Ab initio studies of phonons in MgO by the direct method including LO mode Original Research Article
433
Ab initio studies of single-height Si(001) steps
434
Ab initio studies of single-height Si(001) steps
435
Ab initio studies of staggered Li adatoms on graphene
436
Ab initio studies of structural, elastic and thermal properties of copper indium dichalcogenides (CuInX2: X = S, Se, Te)
437
Ab initio studies of structural, electronic, optical and thermal properties of CuAlS2 chalcopyrite
438
Ab initio studies of structural, electronic, optical, elastic and thermal properties of silver gallium dichalcogenides (AgGaX2: X = S, Se, Te)
439
Ab initio studies of ternary semiconductor BeB2C2
440
Ab initio studies of Th3N4, Th2N3 and Th2N2(NH)
441
Ab initio studies of the allylic hydroxylation: DFT calculation on the reaction of 2-methyl-2-butene with selenium dioxide
442
Ab initio studies of the conformations of water hexamer: modelling the penta-coordinated hydrogen-bonded pattern in liquid water
443
Ab initio studies of the cubic boron nitride (1 1 0) surface
444
Ab initio studies of the dipole moment and polarizability of azulene in its ground and excited singlet states
445
Ab initio studies of the oxidation of methane with oxo-metal cations
446
Ab initio studies of the properties of intracellular thiols ergothioneine and ovothiol
447
Ab initio studies of the properties of some halogen-bonded complexes of ammonia, water, phosphine and hydrogen sulphide
448
Ab initio studies of the Si1−xGex alloy and its intrinsic defects
449
Ab initio studies of the static electronic first hyperpolarizability of polysilanenitrile
450
Ab initio studies of the structure, physicochemical properties and behavior of lead chlorides and chloroplumbate anions in gaseous and aqueous phases
451
Ab initio studies on acidity and tautomeric equilibrium constants of some benzoxa-, benzothia-, benzoselena-zolinone derivatives
452
Ab initio studies on magnetism and hybridization of the ternary germanide
453
Ab initio studies on modulus of elasticity of modified polycarbonates
454
Ab initio studies on photochemical reactions of Al atoms with H2 molecules
455
Ab initio studies on structures of the hexa-coordinate phosphorus intermediate for the phosphoryl ester exchange and N → O migration reactions of dimethyloxyphosphoryl-threonine
456
Ab initio Studies on Synthetic Routes of Glycine from Simple Molecules via Ammonolysis of Acetolactone: Applications of the Scaled Hypersphere Search Method
457
Ab initio studies on the electronic structure of
458
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
459
Ab initio studies on the magnetic phase stability of iron Original Research Article
460
Ab initio studies on the mechanism of the cycloaddition reaction between ketene imine and formaldehyde — catalytic and solvent effects
461
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
462
Ab initio studies on the structural and magnetic properties of RhH
463
Ab initio studies on the structures and isomerization of the carbenoids CH2LiX (X = F, Cl)
464
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
465
Ab initio studies on the tri- and diphosphate fragments of adenosine triphosphate Original Research Article
466
Ab initio studies toward understanding photoisomerization of acrylic acid in the gas phase
467
Ab Initio Studies: effect of various substituted on structural parameters and charge transfer energy of the Nafazolin drug and its nano carrier on fullerene
468
Ab initio study and spectral simulation of the photodetachment processe of dichlorocarbene anion
469
Ab initio study for reactions of BrO with BrO, OBrO, and Br2O2
470
Ab initio study for the effect of hydrogen bonds in the intermolecular interaction between high-spin molecules
471
Ab initio study for the intermolecular potential of the water–nitric oxide complex
472
Ab initio study of (CO2)n−: structures and stabilities of isomers
473
Ab initio study of 〈1 1 1〉 {1 1 0} superdislocation properties in B2-MgRE (RE = La–Er) intermetallics
474
Ab initio study of 1,3-dioxanes formation from formaldehyde dimer and alkenes
475
Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes
476
Ab initio study of 2,4-dihalosubstituted malonaldehyde and 2-halo-phenols in gas phase and solution Original Research Article
477
Ab initio study of 3C-SiC/M (M = Ti or Al) nano-hetero interfaces
478
Ab initio study of 5d-shells Ir substitution for Fe-based SmOFe1−xIrxAs Original Research Article
479
Ab initio study of absorption and emission spectra of PM567
480
Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene
481
Ab initio study of AgNH3 and its cation
482
Ab initio study of AlCu2M (M = Sc, Ti and Cr) ternary compounds under pressures
483
Ab initio study of ammonia adsorption states on an ice surface I: structures, adsorption energies and linear dependences on coverage ratio
484
Ab initio study of ammonia adsorption states on an ice surface II: theoretical characterization of the surface bound state
485
Ab initio study of antisite defective layered Ge2Sb2Te5
486
Ab initio study of atomic Cl adsorption on stoichiometric and reduced rutile TiO2 (110) surfaces
487
Ab initio study of atomic geometry and electronic states of GaSb(0 0 1) reconstructions
488
Ab initio study of AunIr (n = 1–8) clusters
489
Ab initio study of B32 clusters: competition between spherical, quasiplanar and tubular isomers
490
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
491
Ab initio study of band strengths for the F2Σ+–A2Π electronic transition of AlO
492
Ab initio study of base-functionalized single walled carbon nanotubes
493
Ab initio study of basic material properties of Fe, Co, and Ni ferromagnetic crystals
494
Ab initio study of Be (101̄0) surface dynamical properties
495
Ab initio study of benzene adsorption on the Cu(1 1 0) surface and simulation of STM images
496
Ab initio study of BF3+(HF)1–7 clusters
497
Ab initio study of BN nanoarchesʹ surfaces
498
Ab initio study of breakdown of the Condon approximation in the F2Σ+–A2Π electronic transition of AlO
499
Ab initio study of BrO3 isomers
500
Ab initio study of C20 isomers: geometry and vibrational frequencies
501
Ab initio study of C4O4 in Td symmetry
502
Ab initio study of C9 and LaC9+ clusters
503
Ab initio study of cation disorder in dolomite
504
Ab Initio Study of CeIn3 Intermetallic Compound Under Pressure by Electrnic structure calculations
505
Ab Initio Study of Chirality Effects Onphonon Spectra, Mechanical and Thermal Properties of Nearly Samediameter Single Wall Carbon Nanotubes
506
Ab initio study of Cmca phase of Bi50Sn50 ordered alloy
507
Ab initio study of CNT NO2 gas sensor
508
Ab initio study of CO adsorption on PdGa(1 1 0)
509
Ab initio study of CO2 −⋅CO2↔C2O4 − isomerization
510
Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive
511
Ab initio study of collisions between Li and C60
512
Ab initio study of competitive hydride formation in zirconium alloys
513
Ab initio study of complexes pairing HRgX and H2 (Rg = Ar, Kr and X = F, Cl, CN)
514
Ab initio study of confinement and surface effects in hexagonal AlN nanotubes
515
Ab initio study of covalently functionalized carbon nanotubes
516
Ab initio study of cyanoguanidine isomers
517
Ab initio study of defect properties in YPO4
518
Ab initio study of dipolar defects and 180° domain walls in PbTiO3 Original Research Article
519
Ab initio study of dispersion of optic-like modes in a molten salt: Effect of ion polarization
520
Ab initio study of dititanium endofullerenes: D5d- and D5h-Ti2@C80
521
Ab initio study of effects of Al and Y co-doping on destabilizing of MgH2
522
Ab initio study of elastic properties of super hard and graphitic structures of C3N4
523
Ab initio study of electronic and optical properties of Be-chalcogenides in GW approximation
524
Ab initio study of electronic densities of states at copper–alumina interfaces Original Research Article
525
Ab initio study of electronic density of state and photoabsorption of Ga1−xMnxAs under pressure
526
Ab initio study of electronic properties of zincblende AlN and deformation potentials under hydrostatic stress
527
Ab initio study of electronic structure and magnetic properties of MFe3N (M = Ru and Os)
528
Ab initio study of electronic structure of strained Si1-x-yGexCy/Ge(00I)
529
Ab initio study of electronic structures and absorption properties of pure and Fe3+doped anatase TiO2
530
Ab initio study of electronic structures of BaMoO4 crystals containing an interstitial oxygen atom Original Research Article
531
Ab initio study of electronic structures of InAs and GaSb nanowires along various crystallographic orientations
532
Ab initio study of electronic, magnetic and optical properties of CuWO4 tungstate
533
Ab initio study of electron–phonon coupling and excitonic linewidth in GaAs under pressure and in GaP
534
Ab initio study of element 113–gold interactions
535
Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces
536
Ab initio study of energies, structures and vibrational spectra of the complexes of water with carbon oxysulfide and nitrous oxide
537
Ab initio study of energy-level alignments in polymer-dye blends
538
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)
539
Ab initio study of Eu3+–L (L=H2O, H2S, NH2CH3, S(CH3)2, imidazole) complexes
540
Ab initio study of excited electronic states and vibronic spectra of phenyl radical
541
Ab initio study of excited-state intramolecular proton dislocation in salicylic acid Original Research Article
542
Ab initio study of exciton transfer dynamics from a core–shell semiconductor quantum dot to a porphyrin-sensitizer
543
Ab initio study of Fe-doped SnO: Local structure and hyperfine interactions at the Fe nucleus Original Research Article
544
Ab initio study of ferromagnetic La0 × 5Ba0 × 5CoO3
545
Ab initio study of field emission from hydrogen defects in diamond subsurfaces
546
Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems
547
Ab initio study of gas phase and water-assisted tautomerization of maleimide and formamide
548
Ab initio study of gas phase and water-assisted tautomerization of maleimide and formamide
549
Ab initio study of graphite prismatic surfaces
550
Ab initio study of H photodetachment from the ethyl radical
551
Ab initio study of H+ + H2 collisions: Elastic/inelastic and charge transfer processes
552
Ab initio study of helium behavior in titanium tritides
553
Ab initio study of HXeF dimer and trimer
554
Ab initio study of hydride abstraction reaction in the Mg+–NH2CH3 complex
555
Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations
556
Ab initio study of hydrogen related defect in ZrO2: Consequences on dry and aqueous oxidation
557
Ab initio study of hyperconjugation effects on charge distribution in representative polycyclic alcohols
558
Ab initio study of incommensurately modulated crystals
559
Ab initio study of influence of 3d alloying elements on corrosion properties of non-passivated nickel-base alloys
560
Ab initio study of interaction between the OH hydroxyl and Ptn (n = 1–10) clusters
561
Ab initio study of interstitial migration in Fe–Cr alloys
562
Ab initio study of intramolecular proton transfer reactions in cytosine
563
Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation
564
Ab initio study of ion–ammonia complexes: geometry and many-body interactions
565
Ab initio study of ionic solutions by a polarizable continuum dielectric model
566
Ab initio study of iron nanowires encapsulated inside silicon nitride nanotubes
567
Ab initio study of isomers of neutral and ionized van der Waals dimer (CH3I)2
568
Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms
569
Ab initio study of ladder-type polymers: Polythiophene and polypyrrole
570
Ab initio study of Lewis acid catalyzed nitrone cycloaddition to electron deficient alkenes. Does a Lewis acid catalyst change the reaction mechanism?
571
Ab initio study of low-temperature phase transformations in ternary solid solution TiCcN1−c
572
Ab initio study of luminescent chalcogenido silver(I) clusters [Ag4(μ-H2PCH2PH2) 4(μ4-E)]2+
573
Ab initio study of M(CH3CN)n clusters (M=Li+, Na+, Mg2+) in the gas phase Original Research Article
574
Ab initio study of magnetic properties of bimetallic Con−1Mn and Con−1V clusters
575
Ab initio study of many-body decomposition of the interaction energy in small beryllium clusters
576
Ab initio study of mechanism of forming a spiro-Ge-heterocyclic ring compound from H2GeGe: and formaldehyde
577
Ab initio study of mechanism of forming a spiro-Si-heterocyclic ring compound from Me2SiSi: and formaldehyde
578
Ab initio study of mechanism of forming germanic bis-heterocyclic compound between germylene carbene (H2Gedouble bond; length as m-dashC:) and acetone
579
Ab initio study of Mg adatom and MgO molecule adsorption and diffusion on the MgO (0 0 1) surface
580
Ab initio study of MgH2 formation
581
Ab initio study of MgO stoichiometric clusters on the MgO(0 0 1) flat surface
582
AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
583
Ab initio study of molecular surface electrostatic potential of hydrogen fluoride clusters (HF)n, (n=2–15)
584
Ab initio study of native point defects in ZnO under pressure
585
Ab initio study of Nb2SC and Nb2S2C: Differences in coupling between the S and Nb–C layers
586
Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules
587
Ab initio study of NMR spectra of Li2S–SiS2 glass system
588
Ab initio study of NO2. VII. Ã 2B2←X̃ 2A1 nonadiabatic Franck–Condon absorption spectrum Original Research Article
589
Ab initio study of nonadiabatic coupling matrix elements between excited 22A′ and 32A′ electronic states of C2H
590
Ab initio study of nonlinear optical properties of aromatic fused rings
591
Ab initio study of NOx compounds adsorption on SnO2 surface
592
Ab initio study of NOx compounds adsorption on SnO2 surface
593
Ab initio study of nucleation on the diamond (1 0 0) surface during chemical vapor deposition with methyl and H radicals
594
Ab initio study of one-photon and two-photon absorption properties of 2,5-bis[4-(2-arylvinyl)phenyl]-1,3,4-oxadiazoles
595
Ab initio study of optimal control of ammonia molecular vibrational wavepackets: Towards molecular quantum computing
596
Ab initio study of oxygen point defects on tungsten trioxide surface
597
Ab initio study of pentacene on Au(0 0 1) surface
598
Ab initio study of pentacene on the Fe(1 0 0) surface
599
Ab initio study of periodic ice surfaces containing HCl
600
Ab initio study of phase competition in (La1 − c,Src)CoO3 solid solutions
601
Ab initio study of phase transformations in transition-metal disilicides
602
Ab initio study of phase transition and bulk modulus of NaH
603
Ab initio study of phonons and structural stabilities of the perovskite-type MgSiO3
604
Ab initio study of phonons in the rutile structure of SnO2 under pressure
605
Ab initio study of phonons in the rutile structure of TiO2 Original Research Article
606
Ab initio study of planar faults in bcc Fe and Mo Original Research Article
607
Ab initio study of pressure-induced phase transitions in the ordered Si50Ge50 alloy
608
Ab initio study of pristine and Si-doped capped carbon nanotubes interacting with nimesulide molecules
609
Ab initio study of protonated nitrosamide: a possible intermediate in the deNO x process
610
Ab initio study of reaction mechanism of C2+H2S
611
Ab initio study of reaction of dimethyl sulfoxide (DMSO) with OH radical
612
Ab initio study of rearrangements between C60 fullerenes
613
Ab initio study of rumpled relaxation and core-level shift of barium titanate surface
614
Ab initio study of S dynamics on iron surfaces
615
Ab initio study of self-interstitials in hcp-Zr
616
Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films
617
Ab initio study of shear strain effects on ferroelectricity at PbTiO3 thin films
618
Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)
619
Ab initio study of single-crystalline and polycrystalline elastic properties of Mg-substituted calcite crystals
620
Ab initio study of small gallium phosphate clusters
621
Ab initio study of small gallium phosphate clusters (Chem. Phys. Letters 236 (1995) 609)
622
Ab initio study of small sulphuric acid - water clusters
623
Ab initio study of sodium intercalation into metal oxides
624
Ab initio study of solution energy and diffusion of caesium in uranium dioxide
625
Ab initio study of solvated molecules: a new implementation of the polarizable continuum model
626
Ab initio study of Solvent Effect on Zigzag (3, 0) Carbon Nanotube
627
Ab initio study of solvent effects on reactant–modifier complexes in enantioselective hydrogenation
628
Ab initio study of solvent kinetic isotope effects in microhydrated SN2 reactions
629
Ab initio study of some fundamental physical properties of the cubic inverse-perovskite Mn3ZnC and Mn3GeC
630
Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide Original Research Article
631
Ab initio study of structural and electronic properties of III-arsenide binary compounds
632
Ab initio study of structural and electronic properties of LiBe compound
633
Ab initio study of structural and electronic properties of ternary alkali-metal-based semimetal compounds
634
Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface
635
Ab initio study of structural and optical response properties of excess-electron lithium-hydride and sodium-fluoride clusters Original Research Article
636
Ab initio study of structural, bonding, and vibrational properties of AGaO2 (A = Ag, Cu) delafossites
637
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
638
Ab initio study of structural, electronic and dielectric properties of free standing ultrathin nanowires of noble metals
639
Ab initio study of structural, electronic and optical properties of ordered group-IV binary alloy Ge0.5Sn0.5
640
Ab initio study of structural, electronic and optical properties of the Bi12TiO20 sillenite crystal
641
Ab initio study of structural, electronic and thermodynamic properties of tungstate double perovskites Ba2MWO6 (M = Mg, Ni, Zn)
642
Ab initio study of structural, electronic, elastic and high pressure properties of barium chalcogenides
643
Ab initio study of structures of hydrogen-bonded nitric acid complexes Original Research Article
644
Ab initio study of sulfur isotope fractionation in the reaction of OCS with OH
645
Ab initio study of surface structural changes during methanol synthesis over Zn/Cu(111)
646
Ab initio study of surface-mediated proton transfer in polymer electrolyte membranes
647
Ab initio study of the (SO2)(SO2− dimer: structures involving a two-electron SO bond
648
Ab initio study of the addition of atomic carbon with water Original Research Article
649
Ab initio study of the adsorption and desorption of Se on the Si(0 0 1) surface
650
Ab initio study of the adsorption of In on the Ge(0 0 1) surface
651
Ab initio study of the adsorption of In on the Si(0 0 1)-(2×2) surface
652
Ab initio study of the alkaline hydrolysis of a thio-β-lactam structure
653
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
654
Ab initio study of the ammoniated ammonium ions NH4+(NH3)0–6 Original Research Article
655
Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys
656
Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes
657
Ab initio study of the binding strength of POSS-cation complexes
658
Ab initio study of the catalytic effect of H2O on the self-reaction of HO2
659
Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage
660
Ab initio study of the complexation of benzene with ammonium cations
661
Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1 − x,Fex)SiO3
662
Ab initio study of the core-excited OCS molecule: assignment of the L-shell excitation spectrum
663
Ab initio study of the cyclic isomers of N2S4 Original Research Article
664
Ab initio study of the cyclodimerization of uracil through butane-like and oxetane-like conical intersections
665
Ab initio study of the decomposition of formaldehyde
666
Ab initio study of the dissociation of formyl cyanide
667
Ab initio study of the double row model of the Si(5 5 3)–Au reconstruction
668
Ab initio study of the effect of hydrogen and point defects on arsenic segregation at Si (1 0 0)/SiO2 interfaces
669
Ab initio study of the effect of Zr content on elastic and electronic properties of L12–Al3(Sc1−xZrx) alloys
670
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
671
Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4
672
Ab initio study of the electronic spectrum of C2H2+.: I. Vertical spectrum and angular potential curves Original Research Article
673
Ab initio study of the electronic spectrum of C2H2+.: II. Stretching potential energy surfaces for low-lying doublet electronic states Original Research Article
674
Ab initio study of the electronic spectrum of Na2F Original Research Article
675
Ab initio study of the electronic spectrum of the heptacyanovanadate(III) complex
676
Ab initio study of the electronic spectrum of the PO2 radical
677
Ab initio study of the electronic states of BS including spin–orbit coupling
678
Ab initio study of the electronic structure of nickel phthalocyanine—monolayer and bulk
679
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
680
Ab initio study of the electronic structure of Sr2FeMoO6 double perovskites presenting oxygen vacancies or/and antisite imperfections
681
Ab initio study of the electronic structure of Sr2FeMoO6/SrTiO3 multilayers with Fe deficient interfaces
682
Ab initio study of the electronic structures and conduction properties of some novel low band-gap donor–acceptor polymers
683
Ab initio study of the elusive HO3(X2A″) radical and the reaction
684
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)
685
Ab initio study of the energetics of photoinduced electron and proton transfer processes in a bio-inspired model of photochemical water splitting
686
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
687
Ab initio study of the equilibrium conformation of the ArCO+ ion Original Research Article
688
Ab initio study of the F2(X 1Σg+)–H(2S) van der Waals complex Original Research Article
689
Ab initio study of the fcc-WC(1 0 0) surface and its interaction with cobalt monolayers
690
Ab initio study of the first excited state and of the transition of CNO
691
Ab initio study of the fundamental properties of novel III–V nitride alloys Ga1−xTlxN
692
Ab initio study of the ground and excited states of the zinc sulfide diatomic system, ZnS
693
Ab initio study of the ground and lower-lying excited electronic states of NiX2 and FeX2 (XZF, Cl, Br, I) molecules
694
Ab initio study of the ground and several excited states of the NLi system
695
Ab initio study of the ground state and the first excited state of the rectangular (D2h) N4 molecule
696
Ab initio study of the ground-state potential of XH− anions (X=He,Ne,Ar) Original Research Article
697
Ab initio study of the H + ClONO2 reaction
698
Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites
699
Ab initio study of the HCOOHAr van der Waals complex
700
Ab initio study of the high-pressure behavior of CaSiO3 perovskite
701
Ab initio study of the high-pressure phase transition from the cubic-diamond to the β-tin structure of Si
702
Ab initio study of the hydrogen chemisorption of single-walled aluminum nitride nanotubes
703
Ab initio study of the hydrolysis of carbonyl difluoride (CF2O): importance of an additional water molecule
704
Ab initio study of the hypermagnesium Mg2O+ and Mg3O+ cations
705
Ab initio study of the influence of conformation on partial charge distribution of dioctadecylamine
706
Ab initio study of the interaction of H with substitutional solute atoms in α-Fe: Trends across the transition-metal series
707
Ab initio study of the intermolecular potential surface of He–NH3
708
Ab initio study of the Li(2S)–H2(X 1Σg+) van der Waals complex Original Research Article
709
Ab initio study of the LiH+ molecule, electronic interaction analysis and LiH UV photoelectron spectrum Original Research Article
710
Ab initio study of the linear and nonlinear optical properties of chalcopyrite CdGeAs2
711
Ab initio study of the lowest 3Σ−, 3Π and 1Σ+ states of the SiN+ cation
712
Ab initio study of the lowest-lying electronic states of the LiAs molecule
713
Ab initio study of the mechanism of the formation of p-rosolic acid from trifluoromethoxybenzene under HF/Lewis acid conditions
714
Ab initio study of the mechanisms of reactions of NF3 with aliphatic and benzylic substrates
715
Ab initio study of the minimum-energy structure of trans-azobenzene
716
Ab initio study of the modification of elastic properties of α-iron by hydrostatic strain and by hydrogen interstitials Original Research Article
717
Ab initio study of the molecular structure and vibrational spectra of dichlorine hexoxide and its significance to stratospheric ozone depletion Original Research Article
718
Ab initio study of the NO2 and SO2 adsorption on Al12N12 nano-cage sensitized with gallium and magnesium
719
Ab initio study of the one-monolayer Sb/Ge(0 0 1) interface
720
Ab initio study of the one-monolayer Sb/Si(0 0 1) interface
721
Ab initio study of the optical transitions on low-coordinated sites of an intermediate F center: The Fs+(OH)− center on MgO(100) surface
722
Ab initio study of the origin of the dead magnetic Ni layers at the Ni/Pt(1 1 1) interface
723
Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF Original Research Article
724
Ab initio study of the pressure effects on image Original Research Article
725
Ab initio study of the reaction mechanism of singlet and triplet N2O and their intersystem crossing Original Research Article
726
Ab initio study of the reorganization barrier for bent triatomic species
727
Ab initio study of the selective alkylation of m-cresol with tert-butanol catalyzed by SO3H-functionalized ionic liquids
728
Ab initio study of the self-organised Bi-lines on the Si(0 0 1) surface
729
Ab initio study of the shielding and spin–spin coupling constants in ClF3, PF3 and PF5
730
Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (0 0 1) surfaces
731
Ab initio study of the stable phases of 1:1 tantalum nitride Original Research Article
732
Ab initio study of the structural stability of fcc-CHx phases Original Research Article
733
Ab initio study of the structural, elastic, electronic and optical properties of the antiperovskite SbNMg3
734
Ab initio study of the structural, electronic and elastic properties of anti-fluorite Li2X (X = S and Te) compounds under pressure effect
735
Ab initio study of the structural, electronic and optical properties of the fluoropervskite SrXF3 (X = Li, Na, K and Rb) compounds
736
Ab initio study of the structural, mechanical and thermal properties of (B, Al and Ga)-N nanotubes (4,0)
737
Ab initio study of the structural, phonon, elastic and thermodynamic properties of the ordered Ge0.5Sn0.5 cubic alloy under high pressure
738
Ab initio study of the structure, vibrational spectra and binding energy of HClClO and Cl2ClO complexes Original Research Article
739
Ab initio study of the surface properties of austenitic stainless steel alloys
740
Ab initio study of the tensile behavior of single polyimide molecular chain
741
Ab initio study of the toluene dimer
742
Ab initio study of the torsional potential for 9-phenylanthracene in the ground and excited states
743
Ab initio study of the transport properties of a light-driven switching molecule azobenzene substituent
744
Ab initio study of the vibrational properties of single-walled silicon nanotubes
745
Ab initio study of the water adsorption on hydroxylated graphite surfaces
746
Ab initio study of the X 2Σ+ and A 2Π states of the SiO+ cation including the effect of core correlation Original Research Article
747
Ab initio study of the X2Σ+ and A 2Π states of the SiN radical
748
Ab initio study of the π–π interaction in the pyridine dimer: Effects of bond functions
749
Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite
750
Ab initio study of Ti3Si0.5Ge0.5C2 under pressure Original Research Article
751
Ab initio study of Ti–C precipitates in hcp titanium: Formation energies, elastic moduli and theoretical diffraction patterns
752
Ab initio study of ultra-incompressible ternary BeCN2 polymorph Original Research Article
753
Ab initio study of unimolecular pyrolysis mechanisms of dithioformic acid Original Research Article
754
Ab initio study of V doping effects on electronic structure and magnetic properties in Co2Fe1−xV xAl
755
Ab initio study of vacancies in cubic BN under pressure
756
Ab initio study of valence correlation satellites in photoelectron spectra of neon
757
Ab initio study of vibronic coupling in the ozone radical cation
758
Ab Initio Study of Vinblastine-Tubulin Anticancer Complex
759
Ab initio study of water adsorption on TiO2(110): molecular adsorption versus dissociative chemisorption
760
Ab initio study of water adsorption on TiO2-terminated (100) surface of SrTiO3 with and without Cr doping
761
Ab initio study of water hexamer anions
762
Ab initio study of water: self-consistent determination of electronic structure and liquid state properties
763
Ab initio study of Yb on the Ge(111)–(3 × 2) and Si(111)–(3 × 2) surfaces
764
Ab initio study of ZnSe and CdTe semiconductor quantum dots
765
Ab initio study on electronically excited states of lithium isocyanide, LiNC
766
Ab initio study on fracture toughness of Ti0.75X0.25C ceramics
767
Ab initio study on interaction between carbon atom and Si(1 0 0) surface in strong electric fields
768
Ab initio study on interaction between carbon atom and Si(1 0 0) surface in strong electric fields
769
Ab initio study on isotope exchange reactions of H2 with surface hydroxyl groups in lithium silicates
770
Ab initio study on magnetism at GaN (100) and (101) surfaces
771
Ab initio study on magnetism at TiO2/SrTiO3 interface
772
Ab initio study on mixed methanol–hydrogen chloride dimer and trimers
773
Ab initio study on Mo2C8 cluster
774
Ab initio study on N,N-dimethylaminoethanol: Conformers and energies
775
Ab Initio study on nano carrier (RS)-2-(1,2,3,4- tetrahydronaphthalen -1-yl)-4,5-dihydro-1H-imidazol drug about Substituted effect in energy levels, dipole moment and structural parameters
776
Ab initio study on plane defects in zirconium–hydrogen solid solution and zirconium hydride Original Research Article
777
Ab initio study on potential energy curves of electronic ground and excited states of 40CaH+ molecule
778
Ab initio study on structure and phase transition of A- and B-type rare-earth sesquioxides Ln2O3 (Ln=La–Lu, Y, and Sc) based on density function theory
779
Ab initio study on the (O2–HCl)+ complex
780
Ab initio study on the carbon nanotube with various degrees of functionalization
781
Ab initio study on the dissociation pathways of XSO2 (XCl, F) radicals
782
Ab initio study on the effects of dopant–defect cluster on the electronic properties of TiO2-based photocatalysts
783
Ab initio study on the effects of MoO3 molecule on graphene clusters
784
Ab initio study on the electronic and mechanical properties of ReB and ReC
785
Ab initio study on the electronic structure of the
786
Ab initio study on the electronic structures of stilbene at the conical intersection
787
Ab initio study on the electronic structures of styrene at the conical intersection
788
Ab initio study on the ground and low-lying excited states of GaH
789
Ab initio study on the ground states, phase stability, and mechanical properties of the Au–Pt system
790
Ab initio study on the intermolecular interactions between 1,1-diamino-2,2-dinitroethylene and acetylene: Pull effect on complex formation
791
Ab initio study on the kinetics and mechanisms for O3 reactions with HO2 and HNO
792
Ab initio study on the kinetics and mechanisms of the formation of Agn (n = 2–6) clusters
793
Ab initio study on the lattice instability of silicon and aluminum under [0 0 1] tension
794
Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI+)
795
Ab initio study on the mechanism of hydrogen release from the silicate surface in the presence of water molecule
796
Ab initio study on the mechanism of the HCO+O2→HO2+CO reaction
797
Ab initio study on the mechanism of the radical reaction NNH(2A′)+N(4S)→N2+NH(3Σ−)
798
Ab initio study on the photochemical behavior of 4-dimethylamino,4′-cyanostilbene Original Research Article
799
Ab initio study on the photochemical isomerization of thiazole derivatives
800
Ab initio study on the photoisomers of a nitro-substituted spiropyran
801
Ab initio study on the physical properties of CoN3 and RhN3 with skutterudite structure
802
Ab initio study on the potential energy hypersurface of FC(O)O+
803
Ab initio study on the potential energy surface and geometric isomers of the HBr–N2O (1:1) cluster
804
Ab initio study on the potential energy surfaces of NCO2+
805
Ab initio study on the reaction 2NH(X 3Σ−) → NH2(X 2B1) + N(4S)
806
Ab initio study on the resonance effect in the hydrogen- and halogen-bonded complexes of hypohalous acids with formamide and its derivatives
807
Ab initio study on the structural and elastic properties of MAlSi (M=Ca, Sr, and Ba)
808
Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution
809
Ab initio study on the thermochemistry of diphosphine (P2H4) and diphosphine radical cation (P2H+4)
810
Ab initio study on the thermochemistry of vinyl radical and cation
811
Ab initio study on the topological Li insertion in titanium oxide
812
Ab initio study on the variation of stacking interactions of aniline and hydrated aniline systems
813
Ab initio study on thermal decomposition of γ-butyrolactone
814
Ab initio study on transition states of formohydroxamic acid tautomerization in the presence of water molecules
815
Ab initio study the effects of Si and Mg dopants on point defects and Y diffusion in YAG
816
Ab initio surface hopping simulation on dissociative recombination of H3O+
817
Ab initio surface reaction energetics of H2X (X = O or S) on Si(0 0 1)-(2 × 1)
818
Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides
819
Ab initio systematic study of chirality effects on phonon spectra, mechanical and thermal properties of narrow single walled carbon nanotubes
820
Ab initio temperature dependent studies of the homoepitaxial growth on Si(0 0 1) surface
821
Ab initio ternary -phase diagram: The Cr–Mo–Re system
822
Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding: evidence of a dramatic effect of the matrix on the structure and vibrational spectrum of HBr:3,5-dichloropyridine
823
Ab initio theoretical and matrix isolation experimental studies of hydrogen bonding: vibrational consequences of proton position in 1:1 complexes of HCl and 4-X-pyridines
824
Ab initio theoretical and photoemission studies on formation of 4H-SiC(0 0 0 1)/SiO2 interface
825
Ab initio theoretical calculation and potential energy surface for ground-state HO3
826
Ab initio theoretical optical rotations of small molecules Original Research Article
827
Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)
828
Ab initio theoretical study of 4f→5d transitions in Eu2+-doped CaF2
829
Ab initio theoretical study of dipole-bound anions of molecular complexes. [H2O⋯HCN]− and [HCN⋯H2O]− anions
830
Ab initio theoretical study of dipole-bound anions of molecular complexes. Anions of H-bonded hydrogen cyanide polymers
831
Ab initio theoretical study of dipole-bound anions of molecular complexes: formaldehyde dimer anion
832
Ab initio theoretical study of the electronic absorption spectra of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene and phenanthrene
833
Ab initio theoretical study of the image and 4f75d manifolds of Tb3+-doped BaF2 cubic sites
834
Ab initio theoretical tensile test on Y-doped (sigma) = 3 grain boundary in (alpha)-Al2O3
835
Ab initio theoretical tensile test on Y-doped Σ = 3 grain boundary in α-Al2O3 Original Research Article
836
Ab initio theories of electric transport in solid systems with reduced dimensions
837
Ab initio theories of electric transport in solid systems with reduced dimensions
838
Ab initio theory and calculations of X-ray spectra
839
Ab initio theory of complex electronic ground state of superconductors: I. Nonadiabatic modification of the Born–Oppenheimer approximation Original Research Article
840
Ab initio theory of complex electronic ground state of superconductors: II.: Antiadiabatic state—Ground state of superconductors Original Research Article
841
Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity
842
Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system
843
Ab initio thermodynamic properties of stoichiometric phases in the Ni–Al system Original Research Article
844
Ab initio thermodynamic study of the reaction of CF2Cl2 and CHF2Cl CFCs species with OH radical
845
Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface
846
Ab initio thermodynamics of zirconium hydrides and deuterides
847
Ab initio three-dimensional quantum dynamics of Ag3 clusters in the NeNePo process
848
Ab initio tight-binding study of exciton optical and electro-optic properties of conjugated polymers
849
Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces
850
Ab initio total atomization energies of small molecules — towards the basis set limit
851
Ab initio treatment of charge transfer in CS+ molecular system
852
Ab initio treatment of the Renner-Teller effect in tetra-atomic molecules undergoing large amplitude bending vibrations Original Research Article
853
Ab initio variational calculation of dynamic polarizabilities and hyperpolarizabilities: I. Polarizability and quadratic hyperpolarizability of water, carbon monoxide and hydrogen fluoride Original Research Article
854
Ab initio vibrational and dielectric properties of
855
Ab initio vibrational and thermal properties of AlN nanowires under axial stress
856
Ab initio vibrational spectrum of
857
Ab initio X-ray powder diffraction characterisation of molecule-based magnetic materials Original Research Article
858
Ab initio, crystal field and experimental spectroscopic studies of pure and Ni2+-doped KZnF3 crystals
859
Ab initio, DFT, and spectroscopic studies of excited-state structure and dynamics of 9-ethylfluorene
860
Ab initio, DFT, HOMO–LUMO and Natural Bond Orbital analyses of the electronic structure of 2-mercapto-1-methylimidazole
861
Ab initio, VTST and QCT study of the 32A′ potential energy surface implied in the N(2D)+O2(X3Σg−)→O(3P)+NO(X2Π) reaction
862
Ab initio/Rice–Ramsperger–Kassel–Marcus approach to carbon nitride formation: CH3NH2 decomposition
863
Ab initio-based approach to structural modulation on 4H-SiC(1 1 2¯ 0) during MBE growth
864
Ab initio-based approach to the reconstruction on InAs(111)A wetting layer grown on GaAs substrate
865
Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
866
Ab initio-based potential energy surfaces and predicted microwave spectra of the Ar–I2(X1Σg+) Van der Waals complex
867
Ab initio-based prediction and TEM study of silicide precipitation in titanium
868
ab initioDFT calculations 13C, 1H NMR chemical shifts and bond length in synthesized spirooxindol
869
AB INITIOMOLECULAR DYNAMICS WITH DENSITY FUNCTIONAL THEORY
870
AB0 system and D(Rho) antigen frequencies in left ventricular hypertrabeculation/noncompaction in relation to cardiac and neuromuscular findings
871
AB1600—ProgressofABWRtechnologytowardnextgenerationABWROriginalResearchArticle
872
AB2+ AC2 approach to hyperbranched polymers with a high degree of branching
873
AB3 building blocks for the synthesis of polyester dendrimers
874
AB-5* and Linear Compactness
875
AB-5* and Linear Compactness Original Research Article
876
AB-5* and Linear Compactness Original Research Article
877
AB5/ABS composite material for hydrogen storage
878
ABA and gibberellin-like substances during prehardening, cold acclimation, de- and reacclimation of oilseed rape
879
ABA and NaCl activate myelin basic protein kinase in the chloronema cells of the moss Funaria hygrometrica
880
ABA and proline accumulation in leaves and roots of wild ( Hordeum spontaneum ) and cultivated ( Hordeum vulgare ‘Maresi’) barley genotypes under water deficit conditions
881
ABA and sugar interactions regulating development: cross-talk or voices in a crowd?
882
ABA associated biochemical changes during somatic embryo development in Camellia sinensis (L.) O. Kuntze
883
ABA content in shoots and roots of pea mutants af and tl as related to their growth and morphogenesis
884
ABA contents and the regeneration ability of Fritillaria imperialis L. cultured in vitro
885
ABA may promote or delay peach fruit ripening through modulation of ripening- and hormone-related gene expression depending on the developmental stage
886
ABA perception and signalling
887
ABA perception and signalling
888
ABA prevents the second cytokinin-mediated event during the induction of shoot buds in the moss Funaria hygrometrica
889
ABA says NO to UV-B: a universal response?
890
ABA says NO to UV-B: a universal response?
891
ABA signal transduction
892
ABA transport and transporters
893
ABA transport and transporters
894
ABA Treatment and Desiccation of Microspore-derived Embryos of Cabbage (Brassica oleracea ssp. capitata L.) Improves Plant Development
895
ABA treatment increases both the desiccation tolerance of photosynthesis, and nonphotochemical quenching in the moss Atrichum undulatum
896
ABA triblock copolymer-based model networks in the bulk: Effect of the number of arms on microphase behavior
897
ABA triblock copolymers containing polyhedral oligomeric silsesquioxane pendant groups: synthesis and unique properties
898
Abaca (Musa textilis Nee) allometry for above-ground biomass and fiber production
899
Abacavir and increased risk of myocardial infarction
900
Abacavir and increased risk of myocardial infarction
901
Abacavir and increased risk of myocardial infarction
902
Abacavir and increased risk of myocardial infarction – Authorsʹ reply
903
Abacavir and the potential risk of myocardial infarction
904
Abacavir prodrugs: Microwave-assisted synthesis and their evaluation of anti-HIV activities
905
ABA-deficiency results in reduced plant and fruit size in tomato
906
Abadie Type Constraint Qualifications and Optimality Conditions for Nonsmooth Multi-Objective Semi-Infinite Problems
907
Abadieʹs Constraint Qualification, Hoffmanʹs Error Bounds, and Hausdorff Strong Unicity Original Research Article
908
Abamectin attenuates gastric mucosal damage induced by ethanol through activation of vagus nerve in rats
909
Abamectin compatibility with the leafminer parasitoid Diglyphus isaea
910
ABA-mediated proline synthesis in cowpea leaves exposed to water deficiency and rehydration
911
A-band resonance Raman spectra and short-time photodissociation dynamics of trans 1-chloro-2-iodoethane in cyclohexane solution
912
A-band resonance Raman spectra of 1,2-diiodoethane in cyclohexane solution.: Substituent effects on the 1-halo-2-iodoethane short-time photodissociation dynamics
913
Abandoned Children: Edited by Catherine Panter-Brick and Malcolm T. Smith; Cambridge University Press, London, 2000
914
Abandoned farmlands as components of rural landscapes: An analysis of perceptions and representations
915
Abandoned Mid-Canada Radar Line sites in the Western James region of Northern Ontario, Canada: A source of organochlorines for First Nations people?
916
Abandoned mines drainage: impact assessment and mitigation of discharges from coal mines in the UK
917
Abandoned pastoral settlements provide concentrations of resources for savanna birds
918
Abandoned spaces and bare life in the enclaves of the India–Bangladesh border
919
Abandoned stone quarries in and around the Izmir city centre and their geo-environmental impacts—Turkey
920
Abandoned to their fate: Social policy and practice towards severely retarded people in America, 1820–1920 : By Philip M. Ferguson. Temple University Press, Philadelphia, PA, 1994. 212 pp., U.S. $34.95 (cloth)
921
Abandoning ‘responsive’ GM risk assessment
922
Abandoning a label doesnʹt make it disappear: The perseverance of labeling effects
923
Abandoning empirical antibiotics for febrile children
924
Abandoning empirical antibiotics for febrile children
925
Abandoning small-scale fish farming in western Kenya leads to higher malaria vector abundance
926
Abandonment and intensified use of agricultural land decrease habitats of rare herbs in semi-natural grasslands
927
Abandonment chronology of glacial Lake Agassizʹs Northwestern outlet
928
Abandonment in grazing systems: Consequences for vegetation and soil
929
Abandonment of mandatory jail for impaired drivers in Norway and Sweden
930
Abandonment of Minoan palaces on Crete in relation to the earthquake induced changes in groundwater supply
931
Abandonment of soil and water conservation structures in Mediterranean ecosystems: A case study from south east Spain
932
Abandonment/Decommissioning under Nigerian Legal Regimes: a Comparative Analysis
933
Abaqus implementation of extended finite element method using a level set representation for three-dimensional fatigue crack growth and life predictions
934
A-bar dependencies in the Yoruba reference-tracking system
935
Abasic sites and survival in resected patients with non-small cell lung cancer
936
Abasic site-switched structure conversion of neutral red for selective DNA recognition
937
Abatacept in children with juvenile idiopathic arthritis: a randomised, double-blind, placebo-controlled withdrawal trial
938
Abatacept modulates human dendritic cell-stimulated T-cell proliferation and effector function independent of IDO induction
939
Abatacept-Induced Psoriasis in a Rheumatoid Arthritis Patient
940
Abate and Switch: miR-145 in Stem Cell Differentiation
941
Abate distribution and dengue control in rural Cambodia
942
Abatement and degradation pathways of toluene in indoor air by positive corona discharge Original Research Article
943
Abatement cost analysis in CO2 emission reduction costs regarding the supply-side policies for the Taiwan power sector
944
Abatement cost curves: a viable management tool for enabling the achievement of win–win waste reduction strategies?
945
Abatement costs in response to the Swedish charge on nitrogen oxide emissions
946
Abatement costs of CO2 emissions in the Brazilian oil refining sector
947
Abatement costs of post-Kyoto climate regimes
948
Abatement costs of SO2-control options in the Mexican electric-power sector
949
Abatement costs of SO2-control options in the Mexican electric-power sector
950
Abatement of 3-methylbutanal and trimethylamine with combined plasma and photocatalysis in a continuous planar reactor
951
Abatement of Benzyl Alcohol and Methyl Ethyl Ketone (MEK)
952
Abatement of CO from relatively simple and complex mixtures: I. Oxidation on Pd-Ag/zeolite catalysts
953
Abatement of CO from relatively simple and complex mixtures: II. Oxidation on Pd-Cu/C catalysts
954
Abatement of concentration polarization in ultrafiltration using n-hexadecane/water two-phase flow
955
Abatement of diesel exhaust pollutants: NOx adsorption on Co,Ba,K/CeO2 catalysts
956
Abatement of diesel-exhaust pollutants: NOx storage and soot combustion on K/La2O3 catalysts
957
Abatement of ibuprofen by solar photocatalysis process: Enhancement and scale up
958
Abatement of indoor air pollution achieved with coal–biomass household briquettes
959
Abatement of mercury emissions in the coal combustion process equipped with a Fabric Filter Baghouse
960
Abatement of mercury pollution in the small-scale gold mining industry: Restructuring the policy and research agendas
961
Abatement of methidathion and carbaryl from aqueous solutions using organic photocatalysts
962
Abatement of nitrous oxide over natural and iron modified natural zeolites Original Research Article
963
Abatement of NO3–N concentration in agricultural waters by narrow buffer strips
964
Abatement of perfluorocarbons with combined plasma catalysis in atmospheric-pressure environment
965
Abatement of Perfluorocompounds by Tandem Packed-Bed Plasmas for Semiconductor Manufacturing Processes
966
Abatement of PFCs from Semiconductor Manufacturing Processes by Nonthermal Plasma Technologies: A Critical Review
967
Abatement of segregation with the electro and static magnetic field during twin-roll casting of 7075 alloy sheet
968
Abatement of shocks during disruption of porous thick-liquid blankets in HYLIFE-type inertial fusion chambers
969
Abatement of volatile organic compounds using an annular photocatalytic reactor: Study of gaseous acetone
970
Abating endosulfan from runoff using vegetative filter strips: the importance of plant species and flow rate
971
A-B-A-Triblock and multiblock copolyesters prepared from ε-caprolactone, glycolide and l-lactide by means of bismuth subsalicylate
972
ABA-triblock copolymer ion gels for CO2 separation applications
973
ABA-triblock copolymers from biodegradable polyester A-blocks and hydrophilic poly(ethylene oxide) B-blocks as a candidate for in situ forming hydrogel delivery systems for proteins
974
Abattoir evidence on association between uterine and ovarian abnormalities in Ethiopian highland ewes
975
Abattoir operations and waste management in Nigeria: A review of challenges and prospects
976
Abattoir study of the prevalence of renal lesions in slaughtered cattle
977
Abattoir survey of bovine pyelonephritis.
978
Abattoir survey of gross abnormalities of the ovine genital tracts in Iran
979
Abattoir survey on caseous lymphadenitis in sheep and goats in Tanta, Egypt
980
Abattoirial survey on seasonal infection of sheep with tape worms in Shiraz area
981
ABA-ZAK: A world view exercise
982
ABB
983
ABBA: an architecture for deploying business-to-business electronic commerce applications
984
AB-BAND Mn DEPOSIT, NEYRIZ AREA, IRAN- AN EXAMPLE OF EXHALATIVE DISTAL Mn MINERALIZATION
985
Abbas, S. F. (2013). Status of Medical Libraries in Meeting Information Needs of the B.Sc. Nursing Students. (M.Phil.), University of the Punjab, Lahore, Pakistan
986
ABBÂSÎLER DÖNEMİNDE MUÂVİYE TARAFTARLIĞI
987
Abbe numbers and refractive indices of tektites and volcanic glasses
988
Abberations in E-cadherin in lobular breast cancer
989
Abbot Purchart I (928-971) of St. Gallen—Born by postmortem cesarean section
990
Abbott’s Xanthophyll Lutein pigment for plain vanilla ice cream
991
Abbreviated cognitive test for delirium
992
ABBREVIATED CONTENTS/Barcode
993
Abbreviated duration of superheat-and-flush and disinfection of taps for Legionella disinfection: Lessons learned from failure
994
Abbreviated Educational Session Improves Cranial Computed Tomography Scan Interpretations by Emergency Physicians
995
Abbreviated Infusion of Eptifibatide After Successful Coronary Intervention: The BRIEF-PCI (Brief Infusion of Eptifibatide Following Percutaneous Coronary Intervention) Randomized Trial
996
Abbreviations, Full Spellings, and Searchers’ Preferences
997
ABC and organizational change: an institutional perspective
998
ABC and VED Analysis of Imam Reza Educational Hospital Pharmacy
999
ABC and VED Analysis of Imam Reza Educational Hospital Pharmacy
1000
ABC block copolymer as “smart” pH-responsive carrier for intracellular delivery of hydrophobic drugs
