| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio characterization of the flexural B 3 H 8 - anion found in the reversible dehydrogenation
|
Olson, Jared K.
|
|
2011
|
|
1 |
p. 1-4
4 p.
|
artikel
|
| 2 |
Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions
|
Yamamoto, Jun-ichi
|
|
2011
|
|
1 |
p. 24-33
10 p.
|
artikel
|
| 3 |
A B3LYP/6-31+G(d) study of the reaction pathways and conformational preference in a model Chichibabin reaction
|
Rudnitskaya, Aleksandra
|
|
2011
|
|
1 |
p. 191-199
9 p.
|
artikel
|
| 4 |
A computational study on the mechanism and the kinetics of urethane formation
|
Çoban, Mustafa
|
|
2011
|
|
1 |
p. 168-175
8 p.
|
artikel
|
| 5 |
A computational study on the structures and stability of fullerene derivatives C58X18
|
Zhao, He-Li
|
|
2011
|
|
1 |
p. 115-118
4 p.
|
artikel
|
| 6 |
An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds
|
de Berrêdo, R.C.
|
|
2011
|
|
1 |
p. 236-239
4 p.
|
artikel
|
| 7 |
Aromatization of rings of fulvene and heptafulvene due to the through space interactions in [34]3,4,6,6-fulvene-4,5,8,8-heptafulvene-cyclophane
|
Oziminski, Wojciech P.
|
|
2011
|
|
1 |
p. 240-243
4 p.
|
artikel
|
| 8 |
Asymmetric electron transport through a conjugated–saturated hydrocarbon molecular wire
|
Gao, Nengyue
|
|
2011
|
|
1 |
p. 55-62
8 p.
|
artikel
|
| 9 |
A theoretical study for the influence of coverage on Li, Na and K adsorption on Co(0001)
|
Ma, S.H.
|
|
2011
|
|
1 |
p. 125-129
5 p.
|
artikel
|
| 10 |
A theoretical study of the accurate analytic potential energy curve and spectroscopic properties for AlF (X1Σ+)
|
Zhao, Jun
|
|
2011
|
|
1 |
p. 130-134
5 p.
|
artikel
|
| 11 |
A theoretical study of the hydrogen bonding properties of H2BNH2: Some considerations on the basis set superposition error issue
|
Alkorta, Ibon
|
|
2011
|
|
1 |
p. 147-151
5 p.
|
artikel
|
| 12 |
A theoretical study of the NCN (3Σ−) biradical thermochemical properties: Implications for combustion chemistry
|
Canneaux, Sébastien
|
|
2011
|
|
1 |
p. 67-74
8 p.
|
artikel
|
| 13 |
A through-space charge transfer mechanism for explaining the oxidation of 2-chlorophenol on a tetrasulphonated nickel(III) phthalocyanine
|
Cortés-Arriagada, Diego
|
|
2011
|
|
1 |
p. 161-167
7 p.
|
artikel
|
| 14 |
Carbonyl diazide, OC(N3)2: Calculated thermodynamic properties
|
Ball, David W.
|
|
2011
|
|
1 |
p. 176-179
4 p.
|
artikel
|
| 15 |
Computational evidence of preferred energy and preferred binding energy in the formation of “1+1” versus “2+2” macrocyclic Schiff base complexes
|
Salehzadeh, Sadegh
|
|
2011
|
|
1 |
p. 131-136
6 p.
|
artikel
|
| 16 |
Computational note on the structure and vibrational spectra of organic micropollutants: 1-Ethylnaphthalene and 2-ethylnaphthalene
|
Alparone, Andrea
|
|
2011
|
|
1 |
p. 244-245
2 p.
|
artikel
|
| 17 |
Computational note on the tautomeric preferences of 2,7-di(pyridin-2-yl)-and 2,7-di(quinolin-2-yl)hexahydronaphthalene-1,8-diones
|
Dobosz, Robert
|
|
2011
|
|
1 |
p. 211-212
2 p.
|
artikel
|
| 18 |
Conformational equilibrium in alanine: Focal-point analysis and ab initio limit
|
Balabin, Roman M.
|
|
2011
|
|
1 |
p. 15-21
7 p.
|
artikel
|
| 19 |
Density functional study for the C–F bond activation of the reaction of [Pt(PCy3)2] with C6F6
|
Jiao, Erqiang
|
|
2011
|
|
1 |
p. 92-100
9 p.
|
artikel
|
| 20 |
Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite
|
Zhang, Jiaheng
|
|
2011
|
|
1 |
p. 148-153
6 p.
|
artikel
|
| 21 |
Density functional theory study the reduction of carbon dioxide by terminal TaH complexes
|
Ren, Xingye
|
|
2011
|
|
1 |
p. 129-135
7 p.
|
artikel
|
| 22 |
Design and density functional theoretical study of three novel pyrazine-based high-energy density compounds
|
Lai, Wei-Peng
|
|
2011
|
|
1 |
p. 221-226
6 p.
|
artikel
|
| 23 |
DFT/B3LYP study of the substituent effects on OH bond dissociation enthalpies of chroman derivatives in the gas phase and solvent environment
|
Najafi, Meysam
|
|
2011
|
|
1 |
p. 114-122
9 p.
|
artikel
|
| 24 |
DFT computational modeling studies on 4-(2,3-Dihydroxybenzylideneamino)-3-methyl-1H-1,2,4-triazol-5(4H)-one
|
Tanak, Hasan
|
|
2011
|
|
1 |
p. 93-101
9 p.
|
artikel
|
| 25 |
DFT interpretation of 1,3-dipolar cycloaddition reaction of C,N-diphenyl nitrone to methyl crotonate in terms of reactivity indices, interaction energy and activation parameters
|
Acharjee, Nivedita
|
|
2011
|
|
1 |
p. 50-58
9 p.
|
artikel
|
| 26 |
DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones
|
Onchoke, Kefa K.
|
|
2011
|
|
1 |
p. 40-50
11 p.
|
artikel
|
| 27 |
Direct esterification of p-nitrobenzoic acid with n-butanol using diethyl chlorophosphate in pyridine: A DFT study
|
Zhang, Wenjing
|
|
2011
|
|
1 |
p. 13-17
5 p.
|
artikel
|
| 28 |
Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation
|
Zazza, Costantino
|
|
2011
|
|
1 |
p. 191-198
8 p.
|
artikel
|
| 29 |
Does structural variation in the aziridinium ion facilitate alkylation?
|
Bhattacharyya, Pradip Kr.
|
|
2011
|
|
1 |
p. 5-11
7 p.
|
artikel
|
| 30 |
Editorial
|
Dykstra, Clifford E.
|
|
2011
|
|
1 |
p. 1-
1 p.
|
artikel
|
| 31 |
Editorial Board
|
|
|
2011
|
|
1 |
p. i-
1 p.
|
artikel
|
| 32 |
Editorial Board
|
|
|
2011
|
|
1 |
p. i-
1 p.
|
artikel
|
| 33 |
Editorial Board
|
|
|
2011
|
|
1 |
p. i-
1 p.
|
artikel
|
| 34 |
Effect of basis set, electron correlation and hydration on the designing of ternary polypeptides using ant algorithm
|
Wazir, Mohsineen
|
|
2011
|
|
1 |
p. 85-91
7 p.
|
artikel
|
| 35 |
Effects of sulfur substitutional impurities on (ZnO) n clusters (n =4–12) using density functional theory
|
Flores-Hidalgo, Manuel Alberto
|
|
2011
|
|
1 |
p. 154-162
9 p.
|
artikel
|
| 36 |
Electronic structures and spectra of quinoline chalcones: DFT and TDDFT-PCM investigation
|
Xue, Yunsheng
|
|
2011
|
|
1 |
p. 146-153
8 p.
|
artikel
|
| 37 |
Evidence of direct formation of C8 adducts in carcinogenic reactions of arylnitrenium ions with purine nucleosides: Theoretical study of C8 deprotonation process
|
Qi, Shi-Fei
|
|
2011
|
|
1 |
p. 84-91
8 p.
|
artikel
|
| 38 |
First-principle investigations of CaO (100) surface and adsorption of H2O on CaO (100)
|
Dai, Wei
|
|
2011
|
|
1 |
p. 185-190
6 p.
|
artikel
|
| 39 |
First-principles study of electronic structures of hexa- and dodecanuclear silver clusters coordinated with organic ligands
|
Tan, Jiong
|
|
2011
|
|
1 |
p. 206-210
5 p.
|
artikel
|
| 40 |
H-bonded complexes of uracil with parent nitrosamine: A quantum chemical study
|
Roohi, Hossein
|
|
2011
|
|
1 |
p. 211-220
10 p.
|
artikel
|
| 41 |
High accuracy interpolation of diatomic pseudo-potentials with high order Hermite splines
|
Schmidling, David
|
|
2011
|
|
1 |
p. 76-84
9 p.
|
artikel
|
| 42 |
How does the nonlocal HF exchange influence the electron excitation of Bacteriochlorophyll and its assembly
|
Song, Jian
|
|
2011
|
|
1 |
p. 53-59
7 p.
|
artikel
|
| 43 |
Hydrogen bond cooperativity in polyols: A DFT and AIM study
|
Parra, Ruben D.
|
|
2011
|
|
1 |
p. 12-18
7 p.
|
artikel
|
| 44 |
Hypervalency and recoupled pair bonding in the p-block elements
|
Woon, David E.
|
|
2011
|
|
1 |
p. 7-12
6 p.
|
artikel
|
| 45 |
Intermolecular hydrogen bonding interactions of furan, isoxazole and oxazole with water
|
Kaur, Damanjit
|
|
2011
|
|
1 |
p. 71-75
5 p.
|
artikel
|
| 46 |
Many-body interactions and the electric response of hydrogen-bonded molecular chains
|
Zawada, A.
|
|
2011
|
|
1 |
p. 120-128
9 p.
|
artikel
|
| 47 |
MESP: An efficient method to validate an ONIOM partition for the modelization of phosphine ligands commonly used in the Pauson–Khand reaction
|
Retegan, M.
|
|
2011
|
|
1 |
p. 231-235
5 p.
|
artikel
|
| 48 |
Molecular dynamics and quantum chemical studies on incremental solvation of glycine
|
Yogeswari, Balasubramaniam
|
|
2011
|
|
1 |
p. 81-92
12 p.
|
artikel
|
| 49 |
Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal
|
Zeng, JianPing
|
|
2011
|
|
1 |
p. 110-114
5 p.
|
artikel
|
| 50 |
Molecular structure and intramolecular rearrangements in tris-2,2,6,6-tetramethyl-heptane-3,5-dione complexes, M(thd)3 (M=B, Al, Ga, In, Tl) by DFT calculations
|
Belova, N.V.
|
|
2011
|
|
1 |
p. 199-205
7 p.
|
artikel
|
| 51 |
Monoheteroatom substituted six-membered carbenes: A computational survey of stability and reactivity
|
Momeni, M.R.
|
|
2011
|
|
1 |
p. 101-106
6 p.
|
artikel
|
| 52 |
MP2, density functional theory, and semi-empirical calculations of the interaction energies between a series of statin-drug-like molecules and the HMG-CoA reductase active site
|
Utkov, Hunter E.
|
|
2011
|
|
1 |
p. 171-178
8 p.
|
artikel
|
| 53 |
Nature of M–Bi bonds in dihalobismuth complexes of nickel, palladium and platinum trans-[X(PMe3)2M(BiX2] (M=Ni, Pd, Pt; X=Cl, Br, I): A theoretical study
|
Pandey, Krishna K.
|
|
2011
|
|
1 |
p. 140-146
7 p.
|
artikel
|
| 54 |
New expression for the expectation value integral for a confined helium atom
|
Pan, Xiao-Yin
|
|
2011
|
|
1 |
p. 202-205
4 p.
|
artikel
|
| 55 |
On the geometries, stabilities, and potential energy surfaces of planar C4B2 and C2B4
|
He, Chunyan
|
|
2011
|
|
1 |
p. 59-66
8 p.
|
artikel
|
| 56 |
On the mechanism of AuCl3-catalyzed synthesis of highly substituted furans from 2-(1-alkynyl)-2-alken-1-ones with nucleophiles: A DFT study
|
Yang, Lizi
|
|
2011
|
|
1 |
p. 180-185
6 p.
|
artikel
|
| 57 |
Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation
|
Jacquemin, Denis
|
|
2011
|
|
1 |
p. 63-70
8 p.
|
artikel
|
| 58 |
Photoinduced disruption of the strong intramolecular H-bond in the enol form of acetylacetone: Mechanisms of radiationless decay
|
Delchev, Vassil B.
|
|
2011
|
|
1 |
p. 152-159
8 p.
|
artikel
|
| 59 |
Quantum calculations on salt bridges with water: Potentials, structure, and properties
|
Liao, Sing
|
|
2011
|
|
1 |
p. 207-214
8 p.
|
artikel
|
| 60 |
Quantum studies on the deprotection mechanism of 2-phenyl-1,3-dioxolane catalyzed by α,β-cyclodextrins
|
Long, Qingping
|
|
2011
|
|
1 |
p. 200-206
7 p.
|
artikel
|
| 61 |
Quasi-classical trajectory study of the dynamics of the reaction F+DCl (v =0, j =0)→DF+Cl
|
Yin, Shuhui
|
|
2011
|
|
1 |
p. 19-25
7 p.
|
artikel
|
| 62 |
Reaction of acetaldehyde with zirconium: A density functional theoretical study
|
Dai, Guo-Liang
|
|
2011
|
|
1 |
p. 60-67
8 p.
|
artikel
|
| 63 |
Reactivity of fullerenes family towards radicals in terms of local curvature
|
Sabirov, D.Sh.
|
|
2011
|
|
1 |
p. 185-190
6 p.
|
artikel
|
| 64 |
Short range interactions in molecular complexes of 1,4-benzenediboronic acid with aromatic N-oxides
|
Sarma, Rupam
|
|
2011
|
|
1 |
p. 141-147
7 p.
|
artikel
|
| 65 |
Spin–spin coupling in 3 b 2 state of oxyallyl – A comparative study with trimethylenemethane
|
Perumal, Sathya S.R.R.
|
|
2011
|
|
1 |
p. 51-54
4 p.
|
artikel
|
| 66 |
Stereodynamics of the reaction H+LiH (v =0, j =0)→H2 +Li and its isotopic variants
|
Liu, Yufang
|
|
2011
|
|
1 |
p. 107-113
7 p.
|
artikel
|
| 67 |
Structural, electronic and magnetic properties of GaN nanotubes filled with nickel nanowires
|
Chen, Guo-Xiang
|
|
2011
|
|
1 |
p. 18-23
6 p.
|
artikel
|
| 68 |
Structure and reactivity of Be n cycles (n =3–12): A DFT study
|
Sanchez-Castro, Maria Esther
|
|
2011
|
|
1 |
p. 136-139
4 p.
|
artikel
|
| 69 |
Structure, stability, electron affinity, and electronic spectra of isomers of C6H
|
Wu, Yu-Jong
|
|
2011
|
|
1 |
p. 104-109
6 p.
|
artikel
|
| 70 |
Study of CO⋯HN Hydrogen bond interactions in amyloid beta (Aβ): A DFT study of the electric field gradient and CS tensors and NBO analysis
|
karami, Leila
|
|
2011
|
|
1 |
p. 137-145
9 p.
|
artikel
|
| 71 |
Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: A X-ray and DFT computational analysis
|
de Aguiar, Inara
|
|
2011
|
|
1 |
p. 7-14
8 p.
|
artikel
|
| 72 |
Tautomeric preferences and π-electron delocalization for redox forms of phenol
|
Raczyńska, E.D.
|
|
2011
|
|
1 |
p. 176-184
9 p.
|
artikel
|
| 73 |
TDDFT study on the second-order nonlinear optical properties of a series of mono- and di-nuclear [60]fullerene complexes
|
Liu, Chun-Guang
|
|
2011
|
|
1 |
p. 98-103
6 p.
|
artikel
|
| 74 |
The effect of cluster thickness on the adsorption of CH4 on Pdn
|
Zhang, Wenqin
|
|
2011
|
|
1 |
p. 236-244
9 p.
|
artikel
|
| 75 |
The effects of the dangling bond on the electronic and magnetic properties of AlN nanoribbon
|
Zhang, Jing
|
|
2011
|
|
1 |
p. 113-119
7 p.
|
artikel
|
| 76 |
The electronic structure of substituted iminoboranes
|
Rosas-Garcia, Victor M.
|
|
2011
|
|
1 |
p. 160-164
5 p.
|
artikel
|
| 77 |
The gaseous addition-diketonization mechanism of aniline and phenylacetylene: A theoretical investigation
|
Cheng, Xueli
|
|
2011
|
|
1 |
p. 186-195
10 p.
|
artikel
|
| 78 |
The influence of NH3-attaching on the NMR and NQR parameters in the (6,0) zigzag single-walled BPNTs: a density functional study
|
Baei, Mohammad T.
|
|
2011
|
|
1 |
p. 179-184
6 p.
|
artikel
|
| 79 |
Theoretical characterization of the reactions CH3XCH2O2 +NO (X=O, S)
|
Kosmas, Agnie Mylona
|
|
2011
|
|
1 |
p. 37-43
7 p.
|
artikel
|
| 80 |
Theoretical insight into [Pd(en)(H2O)2]2+ binding to Guanine form [{Pd(en)(guanine)}4]4+: Kinetic control and thermodynamic control
|
Zhang, Dongdong
|
|
2011
|
|
1 |
p. 102-112
11 p.
|
artikel
|
| 81 |
Theoretical investigation of a reported antibiotic from the “Miracle Tree” Moringa oleifera
|
Horwath, Michael
|
|
2011
|
|
1 |
p. 196-201
6 p.
|
artikel
|
| 82 |
Theoretical investigation of the nonlinear optical properties of substituted anilines and N,N-dimethylanilines
|
Islam, Mazharul M.
|
|
2011
|
|
1 |
p. 165-170
6 p.
|
artikel
|
| 83 |
Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution
|
Liu, Junbo
|
|
2011
|
|
1 |
p. 92-97
6 p.
|
artikel
|
| 84 |
Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study
|
Sadasivam, K.
|
|
2011
|
|
1 |
p. 227-235
9 p.
|
artikel
|
| 85 |
Theoretical investigations of the Jahn–Teller distortions for V3+ and Cr4+ in α-Al2O3
|
Zhang, Zhi-Hong
|
|
2011
|
|
1 |
p. 47-52
6 p.
|
artikel
|
| 86 |
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
|
Cao, Xiaoran
|
|
2011
|
|
1 |
p. 119-124
6 p.
|
artikel
|
| 87 |
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
|
El-Nahas, Ahmed M.
|
|
2011
|
|
1 |
p. 75-80
6 p.
|
artikel
|
| 88 |
Theoretical study of anticancer drug cis-dichloro(pyridin-2-ylcarboxaldimine)-palladium(II) compounds containing bulky fluorinated aryl groups binding to purine bases: The activity of three isomers
|
Jiang, Bo
|
|
2011
|
|
1 |
p. 28-40
13 p.
|
artikel
|
| 89 |
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
|
Vásquez, Sergio O.
|
|
2011
|
|
1 |
p. 1-6
6 p.
|
artikel
|
| 90 |
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
|
Yu, Chun-Yang
|
|
2011
|
|
1 |
p. 26-36
11 p.
|
artikel
|
| 91 |
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
|
Rodríguez-Castillo, María
|
|
2011
|
|
1 |
p. 163-167
5 p.
|
artikel
|
| 92 |
Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density
|
Ramírez-Solís, A.
|
|
2011
|
|
1 |
p. 44-49
6 p.
|
artikel
|
| 93 |
Theoretical study on the electronic structure and the absorption spectra of complexes of C60 and C59N with π-extended derivatives of tetrathiafulvalene
|
Petsalakis, Ioannis D.
|
|
2011
|
|
1 |
p. 168-175
8 p.
|
artikel
|
| 94 |
Theoretical study on the highly chlorinated smaller fullerenes of C30–C48
|
Shen, Hongtao
|
|
2011
|
|
1 |
p. 206-210
5 p.
|
artikel
|
| 95 |
Theoretical study on the mechanism for the reaction of OH with CH2 CHCH(OH)CH3
|
Zhang, Yunju
|
|
2011
|
|
1 |
p. 68-83
16 p.
|
artikel
|
| 96 |
Theoretical study on the potential energy surface of the Si2PO system
|
Zhou, Zhong-Jun
|
|
2011
|
|
1 |
p. 22-27
6 p.
|
artikel
|
| 97 |
Theoretical study on the reaction mechanism of NH 2 - +SCX (X=O, S)
|
Zhou, Jing
|
|
2011
|
|
1 |
p. 221-230
10 p.
|
artikel
|
| 98 |
Theoretical study on the structures, isomerization, and stability of [Si, C, N, S] isomers
|
Ting-Ting, Tao
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