| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Assessment of a semi integral-direct local multi-reference configuration interaction implementation employing shared-memory parallelization
|
Dieterich, Johannes M.
|
|
2015
|
1051 |
C |
p. 47-56
10 p.
|
artikel
|
| 2 |
Assessment of various density functionals for intermolecular N→Sn interactions: The test case of poly(trimethyltin cyanide)
|
Matczak, Piotr
|
|
2015
|
1051 |
C |
p. 110-122
13 p.
|
artikel
|
| 3 |
Computational study of unsaturated and saturated cyclic (alkyl) (amino) carbene borane complexes
|
Huang, Pin-Qi
|
|
2015
|
1051 |
C |
p. 17-23
7 p.
|
artikel
|
| 4 |
Correlations between hardness, electronegativity, anomeric effect associated with electron delocalizations and electrostatic interactions in 1,4,5,8-tetraoxadecalin and its analogs containing S and Se atoms
|
Hasanzadeh, Neda
|
|
2015
|
1051 |
C |
p. 1-9
9 p.
|
artikel
|
| 5 |
Density functional theoretical study on the reaction mechanism of HNCS with SiHF radical
|
Hou, Li-Jie
|
|
2015
|
1051 |
C |
p. 57-61
5 p.
|
artikel
|
| 6 |
DFT and theoretical kinetics studies on the reaction of nitrate radical with α-pinene and β-pinene
|
Saheb, Vahid
|
|
2015
|
1051 |
C |
p. 123-128
6 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2015
|
1051 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Effect of alkaline earth metal atom on the large static first hyperpolarizabilities of alkaline earth-based alkalides Be(NH3) n M (M=Be and Ca) in comparison with alkalides Li(NH3) n Na (n =1–3)
|
Wang, Yin-Feng
|
|
2015
|
1051 |
C |
p. 10-16
7 p.
|
artikel
|
| 9 |
Effects of implicit solvent and relaxed amino acid side chains on the MP2 and DFT calculations of ligand–protein structure and electronic interaction energies of dopaminergic ligands in the SULT1A3 enzyme active site
|
Bigler, Diana J.
|
|
2015
|
1051 |
C |
p. 79-92
14 p.
|
artikel
|
| 10 |
Evaluating the accuracy of density functional theory for calculating 1H and 13C NMR chemical shifts in drug molecules
|
Hill, David E.
|
|
2015
|
1051 |
C |
p. 161-172
12 p.
|
artikel
|
| 11 |
NBO–NEDA, NPA, and QTAIM studies on the interactions between aza-, diaza-, and triaza-12-crown-4 (A n -12-crown-4, n =1, 2, 3) and Li+, Na+, and K+ ions
|
Behjatmanesh-Ardakani, Reza
|
|
2015
|
1051 |
C |
p. 62-71
10 p.
|
artikel
|
| 12 |
Predicting the structural preferences of luteolin-7-O-β-d-glucoside in the gas phase: An application of the hybrid MCMM/QM approach
|
Chen, Dong
|
|
2015
|
1051 |
C |
p. 42-46
5 p.
|
artikel
|
| 13 |
Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study
|
Vitnik, Željko J.
|
|
2015
|
1051 |
C |
p. 104-109
6 p.
|
artikel
|
| 14 |
Structure and bonding analysis of intermediate model heme-imidazole and heme-thiolate enzymes complexed with formate, acetate and nitrate: A theoretical study
|
Pandey, Krishna K.
|
|
2015
|
1051 |
C |
p. 137-143
7 p.
|
artikel
|
| 15 |
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
|
Budzák, Šimon
|
|
2015
|
1051 |
C |
p. 129-136
8 p.
|
artikel
|
| 16 |
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
|
Reisi-Vanani, Adel
|
|
2015
|
1051 |
C |
p. 72-78
7 p.
|
artikel
|
| 17 |
Theoretical study on the mechanism of reaction of novel iminoether-containing Pt(II) anticancer drugs with biological targets
|
Zhu, Meimei
|
|
2015
|
1051 |
C |
p. 24-34
11 p.
|
artikel
|
| 18 |
Thermodynamic study on the chemical vapor deposition of silicon nitride from the SiCl4–NH3–H2 system
|
Ren, Haitao
|
|
2015
|
1051 |
C |
p. 93-103
11 p.
|
artikel
|
| 19 |
Tuning electronic structures of uranyl fluorides via increasing equatorial pyridyl number and extending pyridyl conjugation
|
Lv, Chun-Mei
|
|
2015
|
1051 |
C |
p. 144-150
7 p.
|
artikel
|
| 20 |
Understanding chitosan as a gene carrier: A DFT study
|
Deka, Bhabesh Chandra
|
|
2015
|
1051 |
C |
p. 35-41
7 p.
|
artikel
|
| 21 |
Uranyl solvation by a reference interaction site model
|
Li, Bo
|
|
2015
|
1051 |
C |
p. 151-160
10 p.
|
artikel
|
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