| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory
|
Vogiatzis, Konstantinos D.
|
|
2014
|
133 |
3 |
p. 1-12
|
artikel
|
| 2 |
Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4
|
Jerabek, P.
|
|
2014
|
133 |
3 |
p. 1-9
|
artikel
|
| 3 |
Computing optical rotation via an N-body approach
|
Mach, Taylor J.
|
|
2014
|
133 |
3 |
p. 1-9
|
artikel
|
| 4 |
Efficient importance sampling in semiclassical initial value representation calculations for time correlation functions
|
Tao, Guohua
|
|
2014
|
133 |
3 |
p. 1-10
|
artikel
|
| 5 |
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
|
Kesharwani, Manoj K.
|
|
2014
|
133 |
3 |
p. 1-14
|
artikel
|
| 6 |
Group VB transition metal oxide clusters M4On−/0 (M = Nb, Ta; n = 8–11): structural evolution and chemical bonding
|
Lin, Shu-Juan
|
|
2014
|
133 |
3 |
p. 1-14
|
artikel
|
| 7 |
High-level ab initio calculation of the stability of mercury–thiolate complexes
|
Enescu, Mironel
|
|
2014
|
133 |
3 |
p. 1-9
|
artikel
|
| 8 |
Negative electron affinities from conventional electronic structure methods
|
Jordan, Kenneth D.
|
|
2014
|
133 |
3 |
p. 1-15
|
artikel
|
| 9 |
On the mutual exclusion of variationality and size consistency
|
Hirata, So
|
|
2014
|
133 |
3 |
p. 1-9
|
artikel
|
| 10 |
Optical signatures of borico dyes: a TD-DFT analysis
|
Charaf-Eddin, Azzam
|
|
2014
|
133 |
3 |
p. 1-9
|
artikel
|
| 11 |
Partial hydration of n-alkyl halides at the water–vapor interface: a molecular simulation study with atmospheric implications
|
Habartová, Alena
|
|
2014
|
133 |
3 |
p. 1-15
|
artikel
|
| 12 |
Properties of local vibrational modes: the infrared intensity
|
Zou, Wenli
|
|
2014
|
133 |
3 |
p. 1-15
|
artikel
|
| 13 |
Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study
|
Miao, Junjian
|
|
2014
|
133 |
3 |
p. 1-10
|
artikel
|
| 14 |
Theoretical study on the transport properties of oligothiophene–diketopyrrolopyrrole derivatives: quinoidal versus aromatic
|
Wang, GuangYu
|
|
2014
|
133 |
3 |
p. 1-8
|
artikel
|
| 15 |
The V state of ethylene: valence bond theory takes up the challenge
|
Wu, Wei
|
|
2014
|
133 |
3 |
p. 1-13
|
artikel
|
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