| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational analysis of interaction mechanisms of peptide and non-peptide inhibitors with MDMX based on molecular dynamics simulation
|
Cheng, Wei-yuan
|
|
2012
|
984 |
C |
p. 43-50
8 p.
|
artikel
|
| 2 |
A density functional study of carbon monoxide adsorption on small cationic, neutral, and anionic aluminum phosphide clusters
|
Guo, Ling
|
|
2012
|
984 |
C |
p. 102-107
6 p.
|
artikel
|
| 3 |
A quantum chemical study of the formation of cyanide (CN−) and acetate ( CH 3 COO - ) ions in astrophysical ices via proton transfer from HCN, HNC, or CH3COOH to NH3
|
Woon, David E.
|
|
2012
|
984 |
C |
p. 108-112
5 p.
|
artikel
|
| 4 |
Corrigendum to: ‘Kinetic study of the hydrogen abstraction reaction H2O2 +H→H2 +HO2 by ab initio and density functional theory calculations’ [J. Mol. Struct. (THEOCHEM) 758 (2006) 53–60]
|
Tarchouna, Y.
|
|
2012
|
984 |
C |
p. 148-
1 p.
|
artikel
|
| 5 |
Density functional investigations on alkali metal (Li, Na, K) catalyzed thymidylyl (3′–5′) thymidine phosphodiester hydrolysis
|
Rahimian, Mahboobeh
|
|
2012
|
984 |
C |
p. 57-67
11 p.
|
artikel
|
| 6 |
Density functional theory studies of new bipolar carbazole–benzothiazole: Electronic and vibrational properties
|
Bouzayen, N.
|
|
2012
|
984 |
C |
p. 1-8
8 p.
|
artikel
|
| 7 |
Density-functional theory study of Al n and Al n −1Mg (n =2–17) clusters
|
Ouyang, Yifang
|
|
2012
|
984 |
C |
p. 68-75
8 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2012
|
984 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Formation of water and glucose clusters by hydrogen bonds in glucose aqueous solutions
|
Chen, Cong
|
|
2012
|
984 |
C |
p. 85-92
8 p.
|
artikel
|
| 10 |
Interaction of gold nanoclusters of different size with adenine: A density functional theory study of neutral, anionic and cationic forms of [adenine+(Au) n =3,6,9,12] complexes
|
Vyas, Nidhi
|
|
2012
|
984 |
C |
p. 93-101
9 p.
|
artikel
|
| 11 |
Investigations on the spin Hamiltonian parameters and the local structures for the orthorhombic [CuX4(H2O)2]2− centers in NH4X (X=Cl, Br)
|
Zhang, Hua-Ming
|
|
2012
|
984 |
C |
p. 137-141
5 p.
|
artikel
|
| 12 |
Multiligand zinc(II) hydroxide complexes: Zn(OH)2X2Y and Zn(OH)2X1,2Y2; X=H2O, CH3OH and Y=NH3, C5H5N
|
Mayhan, Collin M.
|
|
2012
|
984 |
C |
p. 19-35
17 p.
|
artikel
|
| 13 |
Self-consistent addition of an atomic charge dependent hydrogen-bonding correction function
|
Foster, Michael E.
|
|
2012
|
984 |
C |
p. 9-12
4 p.
|
artikel
|
| 14 |
Structural, electronic, and magnetic properties of Ni n M clusters (M=Hf, Ta, W) with n =1–12
|
Shewale, Vasundhara
|
|
2012
|
984 |
C |
p. 128-136
9 p.
|
artikel
|
| 15 |
Structural prediction of (Au20) N (N =2–40) clusters and their building-up principle
|
Ren, Lei
|
|
2012
|
984 |
C |
p. 142-147
6 p.
|
artikel
|
| 16 |
Substituent effects in 1,4-disubstituted benzene and cyclohexadiene: Olefinic vs aromatic electron shift pathway of the substituent effect
|
Krygowski, Tadeusz M.
|
|
2012
|
984 |
C |
p. 36-42
7 p.
|
artikel
|
| 17 |
Theoretical investigation on the interactions between borazine and first-row hydrides
|
Wu, Junyong
|
|
2012
|
984 |
C |
p. 51-56
6 p.
|
artikel
|
| 18 |
Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337–AN/MAN complexes
|
Yang, Dapeng
|
|
2012
|
984 |
C |
p. 76-84
9 p.
|
artikel
|
| 19 |
Thermodynamic and topological investigation of the interaction between methimazole and Mz+ (Na+, Li+, Ca2+ and Mg2+)
|
Roohi, Hossein
|
|
2012
|
984 |
C |
p. 113-118
6 p.
|
artikel
|
| 20 |
Use of polarizability and chemical hardness to locate the transition state and the potential energy curve for double proton transfer reaction: A DFT based study
|
Beg, Hasibul
|
|
2012
|
984 |
C |
p. 13-18
6 p.
|
artikel
|
| 21 |
Validating empirical force fields for molecular-level simulation of cellulose dissolution
|
Bazooyar, Faranak
|
|
2012
|
984 |
C |
p. 119-127
9 p.
|
artikel
|
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