| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field—determination of the absolute molecular configuration
|
Champagne, Benoît
|
|
2014
|
57 |
10 |
p. 1405-1408
|
artikel
|
| 2 |
Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look
|
Laurent, Adèle D.
|
|
2014
|
57 |
10 |
p. 1363-1368
|
artikel
|
| 3 |
Can electrons attract one another?
|
Piela, Lucjan
|
|
2014
|
57 |
10 |
p. 1383-1392
|
artikel
|
| 4 |
Comparison of reduced point charge models of proteins: Molecular Dynamics simulations of Ubiquitin
|
Leherte, Laurence
|
|
2014
|
57 |
10 |
p. 1340-1354
|
artikel
|
| 5 |
Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field
|
Xu, Tao
|
|
2014
|
57 |
10 |
p. 1375-1382
|
artikel
|
| 6 |
Evolution of computers and simulations: from science and technology to the foundations of society
|
Clementi, Enrico
|
|
2014
|
57 |
10 |
p. 1317-1329
|
artikel
|
| 7 |
Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
|
De La Pierre, Marco
|
|
2014
|
57 |
10 |
p. 1418-1426
|
artikel
|
| 8 |
Facile interconversions of topology and aromaticity of expanded porphyrin in solution
|
Liu, ZeYu
|
|
2014
|
57 |
10 |
p. 1369-1374
|
artikel
|
| 9 |
Preface
|
Shuai, ZhiGang
|
|
2014
|
57 |
10 |
p. 1315-1316
|
artikel
|
| 10 |
RRS-PBC: a molecular approach for periodic systems
|
Zhang, Igor Ying
|
|
2014
|
57 |
10 |
p. 1399-1404
|
artikel
|
| 11 |
The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)
|
Fripiat, Joseph G.
|
|
2014
|
57 |
10 |
p. 1355-1362
|
artikel
|
| 12 |
Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review
|
Fu, Yao-Tsung
|
|
2014
|
57 |
10 |
p. 1330-1339
|
artikel
|
| 13 |
The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory
|
Guo, Yang
|
|
2014
|
57 |
10 |
p. 1393-1398
|
artikel
|
| 14 |
VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution
|
Huang, Jing
|
|
2014
|
57 |
10 |
p. 1409-1417
|
artikel
|
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