| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An augmented Gaussian basis set for calculations of molecular polarizabilities on platinum compounds
|
de Berrêdo, R.C.
|
|
2011
|
965 |
1 |
p. 236-239
4 p.
|
artikel
|
| 2 |
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
|
965 |
1 |
p. 240-243
4 p.
|
artikel
|
| 3 |
Carbonyl diazide, OC(N3)2: Calculated thermodynamic properties
|
Ball, David W.
|
|
2011
|
965 |
1 |
p. 176-179
4 p.
|
artikel
|
| 4 |
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
|
965 |
1 |
p. 131-136
6 p.
|
artikel
|
| 5 |
Computational note on the structure and vibrational spectra of organic micropollutants: 1-Ethylnaphthalene and 2-ethylnaphthalene
|
Alparone, Andrea
|
|
2011
|
965 |
1 |
p. 244-245
2 p.
|
artikel
|
| 6 |
Conformational equilibrium in alanine: Focal-point analysis and ab initio limit
|
Balabin, Roman M.
|
|
2011
|
965 |
1 |
p. 15-21
7 p.
|
artikel
|
| 7 |
Density functional study for the C–F bond activation of the reaction of [Pt(PCy3)2] with C6F6
|
Jiao, Erqiang
|
|
2011
|
965 |
1 |
p. 92-100
9 p.
|
artikel
|
| 8 |
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
|
965 |
1 |
p. 114-122
9 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2011
|
965 |
1 |
p. i-
1 p.
|
artikel
|
| 10 |
Effects of sulfur substitutional impurities on (ZnO) n clusters (n =4–12) using density functional theory
|
Flores-Hidalgo, Manuel Alberto
|
|
2011
|
965 |
1 |
p. 154-162
9 p.
|
artikel
|
| 11 |
Electronic structures and spectra of quinoline chalcones: DFT and TDDFT-PCM investigation
|
Xue, Yunsheng
|
|
2011
|
965 |
1 |
p. 146-153
8 p.
|
artikel
|
| 12 |
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
|
965 |
1 |
p. 84-91
8 p.
|
artikel
|
| 13 |
First-principles study of electronic structures of hexa- and dodecanuclear silver clusters coordinated with organic ligands
|
Tan, Jiong
|
|
2011
|
965 |
1 |
p. 206-210
5 p.
|
artikel
|
| 14 |
H-bonded complexes of uracil with parent nitrosamine: A quantum chemical study
|
Roohi, Hossein
|
|
2011
|
965 |
1 |
p. 211-220
10 p.
|
artikel
|
| 15 |
How does the nonlocal HF exchange influence the electron excitation of Bacteriochlorophyll and its assembly
|
Song, Jian
|
|
2011
|
965 |
1 |
p. 53-59
7 p.
|
artikel
|
| 16 |
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
|
965 |
1 |
p. 231-235
5 p.
|
artikel
|
| 17 |
Monoheteroatom substituted six-membered carbenes: A computational survey of stability and reactivity
|
Momeni, M.R.
|
|
2011
|
965 |
1 |
p. 101-106
6 p.
|
artikel
|
| 18 |
New expression for the expectation value integral for a confined helium atom
|
Pan, Xiao-Yin
|
|
2011
|
965 |
1 |
p. 202-205
4 p.
|
artikel
|
| 19 |
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
|
965 |
1 |
p. 180-185
6 p.
|
artikel
|
| 20 |
Reaction of acetaldehyde with zirconium: A density functional theoretical study
|
Dai, Guo-Liang
|
|
2011
|
965 |
1 |
p. 60-67
8 p.
|
artikel
|
| 21 |
Stereodynamics of the reaction H+LiH (v =0, j =0)→H2 +Li and its isotopic variants
|
Liu, Yufang
|
|
2011
|
965 |
1 |
p. 107-113
7 p.
|
artikel
|
| 22 |
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
|
965 |
1 |
p. 137-145
9 p.
|
artikel
|
| 23 |
Study of the phenanthroline-Mn-imidazole bonding in Mn(I) triscarbonyl complex: A X-ray and DFT computational analysis
|
de Aguiar, Inara
|
|
2011
|
965 |
1 |
p. 7-14
8 p.
|
artikel
|
| 24 |
The gaseous addition-diketonization mechanism of aniline and phenylacetylene: A theoretical investigation
|
Cheng, Xueli
|
|
2011
|
965 |
1 |
p. 186-195
10 p.
|
artikel
|
| 25 |
Theoretical investigation of a reported antibiotic from the “Miracle Tree” Moringa oleifera
|
Horwath, Michael
|
|
2011
|
965 |
1 |
p. 196-201
6 p.
|
artikel
|
| 26 |
Theoretical investigations of the Jahn–Teller distortions for V3+ and Cr4+ in α-Al2O3
|
Zhang, Zhi-Hong
|
|
2011
|
965 |
1 |
p. 47-52
6 p.
|
artikel
|
| 27 |
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
|
965 |
1 |
p. 28-40
13 p.
|
artikel
|
| 28 |
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
|
965 |
1 |
p. 1-6
6 p.
|
artikel
|
| 29 |
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
|
Rodríguez-Castillo, María
|
|
2011
|
965 |
1 |
p. 163-167
5 p.
|
artikel
|
| 30 |
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
|
965 |
1 |
p. 168-175
8 p.
|
artikel
|
| 31 |
Theoretical study on the mechanism for the reaction of OH with CH2 CHCH(OH)CH3
|
Zhang, Yunju
|
|
2011
|
965 |
1 |
p. 68-83
16 p.
|
artikel
|
| 32 |
Theoretical study on the potential energy surface of the Si2PO system
|
Zhou, Zhong-Jun
|
|
2011
|
965 |
1 |
p. 22-27
6 p.
|
artikel
|
| 33 |
Theoretical study on the reaction mechanism of NH 2 - +SCX (X=O, S)
|
Zhou, Jing
|
|
2011
|
965 |
1 |
p. 221-230
10 p.
|
artikel
|
| 34 |
Theoretical study on the structures, isomerization, and stability of [Si, C, N, S] isomers
|
Ting-Ting, Tao
|
|
2011
|
965 |
1 |
p. 123-130
8 p.
|
artikel
|
| 35 |
The SAC/SAC-CI studies of ground and low-lying electronic excited states of OClO, OClO+ and OClO−
|
Wang, Hongfei
|
|
2011
|
965 |
1 |
p. 41-46
6 p.
|
artikel
|
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