| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE]x
|
Frecus, Bogdan
|
|
2014
|
133 |
5 |
p. 1-17
|
artikel
|
| 2 |
Atomic three- and four-body recurrence formulas and related summations
|
Harris, Frank E.
|
|
2014
|
133 |
5 |
p. 1-7
|
artikel
|
| 3 |
Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals
|
Nakata, Hiroya
|
|
2014
|
133 |
5 |
p. 1-14
|
artikel
|
| 4 |
DFT-steric-based energy decomposition analysis of intermolecular interactions
|
Fang, Dong
|
|
2014
|
133 |
5 |
p. 1-14
|
artikel
|
| 5 |
Effects of the second hydration shell on excited-state multiple proton transfer: dynamics simulations of 7-azaindole:(H2O)1–5 clusters in the gas phase
|
Kungwan, Nawee
|
|
2014
|
133 |
5 |
p. 1-11
|
artikel
|
| 6 |
How accurate are the popular PCM/GB continuum solvation models for calculating the solvation energies of amino acid side-chain analogs?
|
Wen, Mingwei
|
|
2014
|
133 |
5 |
p. 1-11
|
artikel
|
| 7 |
Inclusion of cybotactic effect in the theoretical modeling of absorption spectra of liquid-state systems with perturbed matrix method and molecular dynamics simulations: the UV–Vis absorption spectrum of para-nitroaniline as a case study
|
Piacente, Giovanni
|
|
2014
|
133 |
5 |
p. 1-10
|
artikel
|
| 8 |
Loss of a C2Hn fragment from pyrene and circumcoronene
|
Bauschlicher, Charles W.
|
|
2014
|
133 |
5 |
p. 1-5
|
artikel
|
| 9 |
Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine
|
Tolbatov, Iogann
|
|
2014
|
133 |
5 |
p. 1-7
|
artikel
|
| 10 |
Quantum chemical characterization of the $${\tilde{X}}(^{1} A_{1} )$$X~(1A1), $${\tilde{a}}(^{3} B_{1} )$$a~(3B1), $${\tilde{A}}(^{1} B_{1} )$$A~(1B1) and $${\tilde{B}}(2{}^{1}A_{1} )$$B~(21A1) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne
|
Bacskay, George B.
|
|
2014
|
133 |
5 |
p. 1-9
|
artikel
|
| 11 |
SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons
|
Liu, Wenjian
|
|
2014
|
133 |
5 |
p. 1-12
|
artikel
|
| 12 |
Studying chemical vapor deposition processes with theoretical chemistry
|
Pedersen, Henrik
|
|
2014
|
133 |
5 |
p. 1-10
|
artikel
|
| 13 |
Unitary group approach to the many-electron correlation problem: spin-dependent operators
|
Li, Xiangzhu
|
|
2014
|
133 |
5 |
p. 1-16
|
artikel
|
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