| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
An overview of nonadiabatic dynamics simulations methods, with focus on the direct approach versus the fitting of potential energy surfaces
|
Persico, Maurizio
|
|
2014
|
133 |
9 |
p. 1-28
|
artikel
|
| 2 |
A semiclassical adiabatic calculation of state densities for molecules exhibiting torsion: application to hydrogen peroxide and its isotopomers
|
Kramer, Zeb C.
|
|
2014
|
133 |
9 |
p. 1-13
|
artikel
|
| 3 |
Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices
|
Maitra, Rahul
|
|
2014
|
133 |
9 |
p. 1-23
|
artikel
|
| 4 |
A theoretical study of the photochemical isomerization reactions of (+)-2-carene-4α-methanol from the triplet state
|
Su, Ming-Der
|
|
2014
|
133 |
9 |
p. 1-6
|
artikel
|
| 5 |
Construction of complex STO-NG basis sets by the method of least squares and their applications
|
Matsuzaki, Rei
|
|
2014
|
133 |
9 |
p. 1-12
|
artikel
|
| 6 |
First-principles investigations on the anisotropic charge transport in 4,4′-bis((E)-2-(naphthalen-2-yl)vinyl)-1,1′-biphenyl single crystal
|
Lin, Lili
|
|
2014
|
133 |
9 |
p. 1-9
|
artikel
|
| 7 |
Mechanism and regioselectivity of the cycloaddition between nitrone and dirhodium vinylcarbene catalyzed by Rh2(O2CH)4: a computational study
|
Yang, Xin
|
|
2014
|
133 |
9 |
p. 1-9
|
artikel
|
| 8 |
Nuclear quantum effect and temperature dependency on the hydrogen-bonded structure of 7-azaindole dimer
|
Kungwan, Nawee
|
|
2014
|
133 |
9 |
p. 1-10
|
artikel
|
| 9 |
On the stability of some analytically solvable maximum probability domains
|
Menéndez, M.
|
|
2014
|
133 |
9 |
p. 1-8
|
artikel
|
| 10 |
Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study
|
Namuangruk, Supawadee
|
|
2014
|
133 |
9 |
p. 1-15
|
artikel
|
| 11 |
Performance of recent density functionals to discriminate between olefin and nitrogen binding to palladium
|
Grüber, Raymond
|
|
2014
|
133 |
9 |
p. 1-10
|
artikel
|
| 12 |
Perimetric coordinate system in potential energy surfaces, spline interpolations, and the study of triatomic reaction dynamics
|
Aoto, Yuri Alexando
|
|
2014
|
133 |
9 |
p. 1-16
|
artikel
|
| 13 |
Quantitative estimation of uncertainties from wavefunction diagnostics
|
Sprague, Matthew K.
|
|
2014
|
133 |
9 |
p. 1-12
|
artikel
|
| 14 |
Revisiting roaming trajectories in ketene isomerization at higher dimensionality
|
Ulusoy, Inga S.
|
|
2014
|
133 |
9 |
p. 1-9
|
artikel
|
| 15 |
Solvatochromic probe in molecular solvents: implicit versus explicit solvent model
|
Eilmes, Andrzej
|
|
2014
|
133 |
9 |
p. 1-13
|
artikel
|
| 16 |
Spin-filtering effects in carbene-containing molecules
|
Matsuura, Y.
|
|
2014
|
133 |
9 |
p. 1-7
|
artikel
|
| 17 |
The combined CASPT2 and CASSCF studies on photolysis of 3-thienyldiazomethane and subsequent reactions
|
Guan, Pei-Jie
|
|
2014
|
133 |
9 |
p. 1-8
|
artikel
|
| 18 |
Thermal decomposition and isomerization of 1-heptyl radical: a computational investigation
|
Chen, Long
|
|
2014
|
133 |
9 |
p. 1-11
|
artikel
|
| 19 |
Wave function analysis with Shavitt graph density in the graphically contracted function method
|
Gidofalvi, Gergely
|
|
2014
|
133 |
9 |
p. 1-12
|
artikel
|
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