| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics simulation on SiN+CH and SiC+NH reactions
|
Yamamoto, Jun-ichi
|
|
2011
|
963 |
1 |
p. 24-33
10 p.
|
artikel
|
| 2 |
A B3LYP/6-31+G(d) study of the reaction pathways and conformational preference in a model Chichibabin reaction
|
Rudnitskaya, Aleksandra
|
|
2011
|
963 |
1 |
p. 191-199
9 p.
|
artikel
|
| 3 |
A computational study on the mechanism and the kinetics of urethane formation
|
Çoban, Mustafa
|
|
2011
|
963 |
1 |
p. 168-175
8 p.
|
artikel
|
| 4 |
A computational study on the structures and stability of fullerene derivatives C58X18
|
Zhao, He-Li
|
|
2011
|
963 |
1 |
p. 115-118
4 p.
|
artikel
|
| 5 |
Asymmetric electron transport through a conjugated–saturated hydrocarbon molecular wire
|
Gao, Nengyue
|
|
2011
|
963 |
1 |
p. 55-62
8 p.
|
artikel
|
| 6 |
A theoretical study for the influence of coverage on Li, Na and K adsorption on Co(0001)
|
Ma, S.H.
|
|
2011
|
963 |
1 |
p. 125-129
5 p.
|
artikel
|
| 7 |
A theoretical study of the accurate analytic potential energy curve and spectroscopic properties for AlF (X1Σ+)
|
Zhao, Jun
|
|
2011
|
963 |
1 |
p. 130-134
5 p.
|
artikel
|
| 8 |
A through-space charge transfer mechanism for explaining the oxidation of 2-chlorophenol on a tetrasulphonated nickel(III) phthalocyanine
|
Cortés-Arriagada, Diego
|
|
2011
|
963 |
1 |
p. 161-167
7 p.
|
artikel
|
| 9 |
Density functional study on the bioactivity of ellagic acid, its derivatives and metabolite
|
Zhang, Jiaheng
|
|
2011
|
963 |
1 |
p. 148-153
6 p.
|
artikel
|
| 10 |
Design and density functional theoretical study of three novel pyrazine-based high-energy density compounds
|
Lai, Wei-Peng
|
|
2011
|
963 |
1 |
p. 221-226
6 p.
|
artikel
|
| 11 |
DFT/TD-DFT investigation of optical absorption spectra, electron affinities, and ionization potentials of mono-nitrated benzanthrones
|
Onchoke, Kefa K.
|
|
2011
|
963 |
1 |
p. 40-50
11 p.
|
artikel
|
| 12 |
Direct esterification of p-nitrobenzoic acid with n-butanol using diethyl chlorophosphate in pyridine: A DFT study
|
Zhang, Wenjing
|
|
2011
|
963 |
1 |
p. 13-17
5 p.
|
artikel
|
| 13 |
Editorial
|
Dykstra, Clifford E.
|
|
2011
|
963 |
1 |
p. 1-
1 p.
|
artikel
|
| 14 |
Editorial Board
|
|
|
2011
|
963 |
1 |
p. i-
1 p.
|
artikel
|
| 15 |
Effect of basis set, electron correlation and hydration on the designing of ternary polypeptides using ant algorithm
|
Wazir, Mohsineen
|
|
2011
|
963 |
1 |
p. 85-91
7 p.
|
artikel
|
| 16 |
High accuracy interpolation of diatomic pseudo-potentials with high order Hermite splines
|
Schmidling, David
|
|
2011
|
963 |
1 |
p. 76-84
9 p.
|
artikel
|
| 17 |
Hypervalency and recoupled pair bonding in the p-block elements
|
Woon, David E.
|
|
2011
|
963 |
1 |
p. 7-12
6 p.
|
artikel
|
| 18 |
Intermolecular hydrogen bonding interactions of furan, isoxazole and oxazole with water
|
Kaur, Damanjit
|
|
2011
|
963 |
1 |
p. 71-75
5 p.
|
artikel
|
| 19 |
Molecular dynamics simulation of interaction between benzotriazoles and cuprous oxide crystal
|
Zeng, JianPing
|
|
2011
|
963 |
1 |
p. 110-114
5 p.
|
artikel
|
| 20 |
Photochromic properties of a dithienylethene–indolinooxazolidine switch: A theoretical investigation
|
Jacquemin, Denis
|
|
2011
|
963 |
1 |
p. 63-70
8 p.
|
artikel
|
| 21 |
Quantum calculations on salt bridges with water: Potentials, structure, and properties
|
Liao, Sing
|
|
2011
|
963 |
1 |
p. 207-214
8 p.
|
artikel
|
| 22 |
Quantum studies on the deprotection mechanism of 2-phenyl-1,3-dioxolane catalyzed by α,β-cyclodextrins
|
Long, Qingping
|
|
2011
|
963 |
1 |
p. 200-206
7 p.
|
artikel
|
| 23 |
Reactivity of fullerenes family towards radicals in terms of local curvature
|
Sabirov, D.Sh.
|
|
2011
|
963 |
1 |
p. 185-190
6 p.
|
artikel
|
| 24 |
Short range interactions in molecular complexes of 1,4-benzenediboronic acid with aromatic N-oxides
|
Sarma, Rupam
|
|
2011
|
963 |
1 |
p. 141-147
7 p.
|
artikel
|
| 25 |
Spin–spin coupling in 3 b 2 state of oxyallyl – A comparative study with trimethylenemethane
|
Perumal, Sathya S.R.R.
|
|
2011
|
963 |
1 |
p. 51-54
4 p.
|
artikel
|
| 26 |
Structural, electronic and magnetic properties of GaN nanotubes filled with nickel nanowires
|
Chen, Guo-Xiang
|
|
2011
|
963 |
1 |
p. 18-23
6 p.
|
artikel
|
| 27 |
Structure, stability, electron affinity, and electronic spectra of isomers of C6H
|
Wu, Yu-Jong
|
|
2011
|
963 |
1 |
p. 104-109
6 p.
|
artikel
|
| 28 |
Tautomeric preferences and π-electron delocalization for redox forms of phenol
|
Raczyńska, E.D.
|
|
2011
|
963 |
1 |
p. 176-184
9 p.
|
artikel
|
| 29 |
TDDFT study on the second-order nonlinear optical properties of a series of mono- and di-nuclear [60]fullerene complexes
|
Liu, Chun-Guang
|
|
2011
|
963 |
1 |
p. 98-103
6 p.
|
artikel
|
| 30 |
The effect of cluster thickness on the adsorption of CH4 on Pdn
|
Zhang, Wenqin
|
|
2011
|
963 |
1 |
p. 236-244
9 p.
|
artikel
|
| 31 |
Theoretical investigation on photophysical properties for 2,7-carbazole derivatives as solar cells materials: Effect of substitution
|
Liu, Junbo
|
|
2011
|
963 |
1 |
p. 92-97
6 p.
|
artikel
|
| 32 |
Theoretical investigation on the antioxidant behavior of chrysoeriol and hispidulin flavonoid compounds – A DFT study
|
Sadasivam, K.
|
|
2011
|
963 |
1 |
p. 227-235
9 p.
|
artikel
|
| 33 |
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
|
Cao, Xiaoran
|
|
2011
|
963 |
1 |
p. 119-124
6 p.
|
artikel
|
| 34 |
Theoretical study on the thermal decomposition mechanism of 3,3′-dinitro-4,4′-azoxyfurazan
|
Wang, Luoxin
|
|
2011
|
963 |
1 |
p. 135-140
6 p.
|
artikel
|
| 35 |
Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
|
Ruzsinszky, Adrienn
|
|
2011
|
963 |
1 |
p. 2-6
5 p.
|
artikel
|
| 36 |
Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2,4,6-trinitrophenol
|
Xiao-Hong, Li
|
|
2011
|
963 |
1 |
p. 34-39
6 p.
|
artikel
|
| 37 |
Vibration analysis of O–H stretching mode in Mg(OH)2, Ca(OH)2, LiOH, and NaOH by plane-wave pseudopotential DFT calculation
|
Azuma, Kisaburo
|
|
2011
|
963 |
1 |
p. 215-220
6 p.
|
artikel
|
| 38 |
Working towards greener high energy materials. DFT calculations on nitrated 3,6-dihydro-1,2,4,5-tetrazine
|
Brunswick, Sara L.
|
|
2011
|
963 |
1 |
p. 154-160
7 p.
|
artikel
|
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