| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on the mechanisms of three-component reaction between imidazoles, isocyanates and cyanophenylacetylene
|
Li, Shijun
|
|
2013
|
1017 |
C |
p. 168-173
6 p.
|
artikel
|
| 2 |
An ab initio analysis of the Diels–Alder reaction between two isoprenes
|
Wang, Chuan-Ming
|
|
2013
|
1017 |
C |
p. 174-181
8 p.
|
artikel
|
| 3 |
Assessing the influence of solvation models on structural characteristics of intrinsically disordered protein
|
Chong, Song-Ho
|
|
2013
|
1017 |
C |
p. 194-199
6 p.
|
artikel
|
| 4 |
A theoretical study on the hydrogen bonding interactions in HXeCCH⋯Y (Y=H2O and HF) complexes
|
Ma, Lingling
|
|
2013
|
1017 |
C |
p. 14-21
8 p.
|
artikel
|
| 5 |
Bonding properties of selenium–carbon complexes: Computational modeling of H3CSeH, H2CSe, HOCSeH, H2CSeO, SeC and HCSeOH
|
Determan, John J.
|
|
2013
|
1017 |
C |
p. 41-47
7 p.
|
artikel
|
| 6 |
Computational study of ion-pair recognition by heteroditopic calix[4]diquinone derivative
|
Park, Kwangyong
|
|
2013
|
1017 |
C |
p. 48-59
12 p.
|
artikel
|
| 7 |
Computation of polarizability, hyper-polarizability and hardness as descriptor for enol–keto tautomerizations of 2-hydroxy pyridines
|
Beg, Hasibul
|
|
2013
|
1017 |
C |
p. 200-207
8 p.
|
artikel
|
| 8 |
Confinement effects of solvation on a molecule physisorbed on a polarizable continuum particle
|
Fosso-Tande, Jacob
|
|
2013
|
1017 |
C |
p. 22-30
9 p.
|
artikel
|
| 9 |
Corrigendum to “A theoretical study on transition state of the antitumor drug: Gold(III) dithiocarbamate derivative interaction with cysteine and DNA purine bases” [Comput. Theor. Chem. 979 (2012) 22–32]
|
Zhao, Hongli
|
|
2013
|
1017 |
C |
p. 208-
1 p.
|
artikel
|
| 10 |
Density functional calculations on alcoholysis and thiolysis of phosphate triesters: Stepwise or concerted?
|
Xia, Futing
|
|
2013
|
1017 |
C |
p. 60-71
12 p.
|
artikel
|
| 11 |
Density functional study of Ag n Au m and Ag n Au m + (n + m ⩽5) clusters interaction with a single S atom
|
Zhao, Shuang
|
|
2013
|
1017 |
C |
p. 188-193
6 p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
2013
|
1017 |
C |
p. IFC-
1 p.
|
artikel
|
| 13 |
Estimation of Bi+ monocation crystal ionic radius by quantum chemical simulation
|
Romanov, Alexey N.
|
|
2013
|
1017 |
C |
p. 159-161
3 p.
|
artikel
|
| 14 |
Extraction of shell densities from the electron-pair density of atoms
|
Koga, Toshikatsu
|
|
2013
|
1017 |
C |
p. 37-40
4 p.
|
artikel
|
| 15 |
First principle study on Si m N m and Si m N m±1 (m=2–10) clusters
|
Zhu, Yuhong
|
|
2013
|
1017 |
C |
p. 162-167
6 p.
|
artikel
|
| 16 |
( HNg + ) ( OH 2 ) complexes (Ng=He–Xe): An ab initio and DFT theoretical investigation
|
Antoniotti, Paola
|
|
2013
|
1017 |
C |
p. 117-125
9 p.
|
artikel
|
| 17 |
How significant the charge density of olefins to their epoxidation reactions over M4+-substituted zeolitic catalysts: A DFT investigation
|
Wu, Xiaomin
|
|
2013
|
1017 |
C |
p. 109-116
8 p.
|
artikel
|
| 18 |
Molecular dynamics simulation of aggregation in dimethyl sulfoxide–water binary mixture
|
Zhang, Ning
|
|
2013
|
1017 |
C |
p. 126-135
10 p.
|
artikel
|
| 19 |
Rapid estimation of vibrational zero-point energies of silicon compounds
|
Rahal, Mahmoud
|
|
2013
|
1017 |
C |
p. 182-187
6 p.
|
artikel
|
| 20 |
Reinvestigation of homoaromaticity of cyclohepta-1,3,5-triene
|
Saini, Preeti
|
|
2013
|
1017 |
C |
p. 72-77
6 p.
|
artikel
|
| 21 |
Strong lone pair⋯π interactions between amine and tri-s-triazine derivatives: A theoretical investigation
|
An, Juan-Juan
|
|
2013
|
1017 |
C |
p. 144-152
9 p.
|
artikel
|
| 22 |
Structure of flavones and flavonols. Part I: Role of substituents on the planarity of the system
|
Todorova, T.Z.
|
|
2013
|
1017 |
C |
p. 85-90
6 p.
|
artikel
|
| 23 |
The impact of intramolecular H-bonding on the aromatic character of substituted penta-fulvenes
|
Shakerzadeh, Ehsan
|
|
2013
|
1017 |
C |
p. 31-36
6 p.
|
artikel
|
| 24 |
Theoretical characters and nature of the intermolecular lithium bonded interactions B⋯LiCN/LiNC (B=pyridine, furan and thiophene)
|
Zheng, Baishu
|
|
2013
|
1017 |
C |
p. 153-158
6 p.
|
artikel
|
| 25 |
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
|
Anafcheh, Maryam
|
|
2013
|
1017 |
C |
p. 1-6
6 p.
|
artikel
|
| 26 |
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
|
Khrapkovskii, G.M.
|
|
2013
|
1017 |
C |
p. 7-13
7 p.
|
artikel
|
| 27 |
Theoretical study on the ground electronic state of SCl+ and SCl −
|
Li, Song
|
|
2013
|
1017 |
C |
p. 136-143
8 p.
|
artikel
|
| 28 |
Theoretical study on the thermal decomposition of thiourea
|
Wang, Zerong Daniel
|
|
2013
|
1017 |
C |
p. 91-98
8 p.
|
artikel
|
| 29 |
Toward understanding the role of water molecules in the uptake of nitrosyl hydride by sulfuric acid aerosols: A computational study
|
Solimannejad, Mohammad
|
|
2013
|
1017 |
C |
p. 78-84
7 p.
|
artikel
|
| 30 |
Tuning the electronic structures and related properties of Ruthenium-based dye sensitizers by ligands: A theoretical study and design
|
Zhang, Cai-Rong
|
|
2013
|
1017 |
C |
p. 99-108
10 p.
|
artikel
|
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