| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A mixed basis with off-center Gaussian functions for the calculation of the potential energy surfaces for π-stacking interactions: dimers of benzene and planar C6
|
Yurtsever, Ersin
|
|
2015
|
21 |
1 |
p. 1-8
|
artikel
|
| 2 |
An approach to creating a more realistic working model from a protein data bank entry
|
Brandon, Christopher J.
|
|
2015
|
21 |
1 |
p. 1-11
|
artikel
|
| 3 |
A single theoretical descriptor for the bond-dissociation energy of substituted phenols
|
Aliaga, Carolina
|
|
2015
|
21 |
1 |
p. 1-10
|
artikel
|
| 4 |
Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands
|
Gao, Xiaozhen
|
|
2015
|
21 |
1 |
p. 1-16
|
artikel
|
| 5 |
Charge transfer complexes of fullerene[60] with porphyrins as molecular rectifiers. A theoretical study
|
Montiel, Filiberto
|
|
2015
|
21 |
1 |
p. 1-8
|
artikel
|
| 6 |
Computational studies of water and carbon dioxide interactions with cellobiose
|
Bazooyar, Faranak
|
|
2015
|
21 |
1 |
p. 1-9
|
artikel
|
| 7 |
Computer simulation study of the intermolecular structure of phosphoric acid–N,N-dimethylformamide mixtures
|
Fedorova, Irina V.
|
|
2015
|
21 |
1 |
p. 1-6
|
artikel
|
| 8 |
Direct and solvent-assisted keto–enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study
|
Arslan, N. Burcu
|
|
2015
|
21 |
1 |
p. 1-10
|
artikel
|
| 9 |
Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation
|
Yin, Qiang
|
|
2015
|
21 |
1 |
p. 1-9
|
artikel
|
| 10 |
Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds — a gas-phase vs. solid-state Car-Parrinello study
|
Panek, Jarosław J.
|
|
2015
|
21 |
1 |
p. 1-7
|
artikel
|
| 11 |
Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site
|
Salter, E. A.
|
|
2015
|
21 |
1 |
p. 1-5
|
artikel
|
| 12 |
Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes
|
Zhou, Zhou
|
|
2015
|
21 |
1 |
p. 1-9
|
artikel
|
| 13 |
Molecular dynamics study on the tensile deformation of cross-linking epoxy resin
|
Xin, Dong R.
|
|
2015
|
21 |
1 |
p. 1-6
|
artikel
|
| 14 |
Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials
|
Upadhyay, Manish Kumar
|
|
2015
|
21 |
1 |
p. 1-12
|
artikel
|
| 15 |
Quantum chemical studies on nanostructures of the hydrated methylimidazolium–based ionic liquids
|
Roohi, Hossein
|
|
2015
|
21 |
1 |
p. 1-11
|
artikel
|
| 16 |
Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): a theoretical study
|
Gema, L. Ramírez-Salinas
|
|
2015
|
21 |
1 |
p. 1-16
|
artikel
|
| 17 |
Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites
|
Geng, Wei
|
|
2015
|
21 |
1 |
p. 1-9
|
artikel
|
| 18 |
Theoretical study of the dimerization of aqueous beryllium cations
|
Jin, Xiaoyan
|
|
2015
|
21 |
1 |
p. 1-7
|
artikel
|
| 19 |
Theoretical study of the reaction mechanism of CH3NO2 with NO2, NO and CO: the bimolecular reactions that cannot be ignored
|
Zhang, Ji-Dong
|
|
2015
|
21 |
1 |
p. 1-6
|
artikel
|
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