| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment
|
Garza, Alejandro J.
|
|
2014
|
133 |
4 |
p. 1-8
|
artikel
|
| 2 |
A Markov chain approach to simulate Atomic Layer Deposition chemistry and transport inside nanostructured substrates
|
Yanguas-Gil, Angel
|
|
2014
|
133 |
4 |
p. 1-13
|
artikel
|
| 3 |
σ–σ and σ–π pnicogen bonds in complexes H2XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH3, and H
|
Del Bene, Janet E.
|
|
2014
|
133 |
4 |
p. 1-9
|
artikel
|
| 4 |
A new methodology for dealing with time-dependent quantities in anharmonic molecules I: theory
|
Toutounji, Mohamad
|
|
2014
|
133 |
4 |
p. 1-9
|
artikel
|
| 5 |
Computational design of the magnetism-tunable oligobenzylic carbanion complexes
|
Yang, Hongfang
|
|
2014
|
133 |
4 |
p. 1-13
|
artikel
|
| 6 |
Development of ABEEMσπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism
|
Liu, Cui
|
|
2014
|
133 |
4 |
p. 1-14
|
artikel
|
| 7 |
Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature
|
Čársky, Petr
|
|
2014
|
133 |
4 |
p. 1-7
|
artikel
|
| 8 |
Mechanism for the decomposition of 5-aza-2′-deoxycytidine: a theoretical study using Monte Carlo simulation plus local microhydration model
|
Gao, Jie Ying
|
|
2014
|
133 |
4 |
p. 1-14
|
artikel
|
| 9 |
Molecular orbital interpretation of the metal–metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium
|
Wang, Hui
|
|
2014
|
133 |
4 |
p. 1-10
|
artikel
|
| 10 |
Simulating Cl K-edge X-ray absorption spectroscopy in MCl62− (M = U, Np, Pu) complexes and UOCl5− using time-dependent density functional theory
|
Govind, Niranjan
|
|
2014
|
133 |
4 |
p. 1-7
|
artikel
|
| 11 |
The infrared spectra of C96H25 compared with that of C96H24
|
Bauschlicher, Charles W.
|
|
2014
|
133 |
4 |
p. 1-8
|
artikel
|
| 12 |
Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals
|
Pal, Arun K.
|
|
2014
|
133 |
4 |
p. 1-12
|
artikel
|
| 13 |
The Wuppertal multireference configuration interaction (MRD-CI) program system
|
Buenker, Robert J.
|
|
2014
|
133 |
4 |
p. 1-12
|
artikel
|
| 14 |
Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters
|
Miliordos, Evangelos
|
|
2014
|
133 |
4 |
p. 1-12
|
artikel
|
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