| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
|
Horn, Shawn
|
|
2014
|
133 |
8 |
p. 1-9
|
artikel
|
| 2 |
Anchoring the potential energy surface for the Br + H2O → HBr + OH reaction
|
Zhang, Meiling
|
|
2014
|
133 |
8 |
p. 1-9
|
artikel
|
| 3 |
Classical reactive scattering in a quantum spirit: improving the shape of rotational state distributions for indirect reactions in the quantum regime
|
Bonnet, L.
|
|
2014
|
133 |
8 |
p. 1-11
|
artikel
|
| 4 |
DFT and TD-DFT studies on osmacycle dyes with tunable photoelectronic properties for solar cells
|
Sun, Mingjun
|
|
2014
|
133 |
8 |
p. 1-8
|
artikel
|
| 5 |
Effect of a chiral electrostatic cavity on product selection in a reaction with a bifurcating reaction path
|
Carpenter, Barry K.
|
|
2014
|
133 |
8 |
p. 1-8
|
artikel
|
| 6 |
Estimating hydrogen bond energies: comparison of methods
|
Ayoub, Ahmed T.
|
|
2014
|
133 |
8 |
p. 1-7
|
artikel
|
| 7 |
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday
|
Schwarz, W. H. Eugen
|
|
2014
|
133 |
8 |
p. 1-2
|
artikel
|
| 8 |
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
|
Quapp, Wolfgang
|
|
2014
|
133 |
8 |
p. 1-14
|
artikel
|
| 9 |
Mechanisms of f–f hypersensitive transition intensities of lanthanide trihalide molecules: a spin–orbit configuration interaction study
|
Hatanaka, Miho
|
|
2014
|
133 |
8 |
p. 1-15
|
artikel
|
| 10 |
Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes
|
Hao, Jiao-Jiao
|
|
2014
|
133 |
8 |
p. 1-12
|
artikel
|
| 11 |
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules
|
Gaspard, Pierre
|
|
2014
|
133 |
8 |
p. 1-9
|
artikel
|
| 12 |
Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
|
Perera, Ajith
|
|
2014
|
133 |
8 |
p. 1-13
|
artikel
|
| 13 |
State-to-state quantum dynamics of the N(4S) + C2($$\tilde{X}$$X~1Σ+) → CN($$\tilde{X}$$X~2Σ+) + C(3P) reaction
|
Hu, Xixi
|
|
2014
|
133 |
8 |
p. 1-7
|
artikel
|
| 14 |
Theoretical study of linker-type effect in carbazole–carbazole-based dyes on performances of dye-sensitized solar cells
|
Kungwan, Nawee
|
|
2014
|
133 |
8 |
p. 1-14
|
artikel
|
| 15 |
The reaction mechanism of UDP-GlcNAc 5,6-dehydratase: a quantum mechanical/molecular mechanical (QM/MM) study
|
Ma, Guangcai
|
|
2014
|
133 |
8 |
p. 1-12
|
artikel
|
| 16 |
The role of core–valence electron correlation in gallium halides: a comparison of composite methods
|
DeYonker, Nathan J.
|
|
2014
|
133 |
8 |
p. 1-11
|
artikel
|
| 17 |
Transition metal atomic multiplet states through the lens of single-reference coupled-cluster and the equation-of-motion coupled-cluster methods
|
Rishi, Varun
|
|
2014
|
133 |
8 |
p. 1-10
|
artikel
|
Tijdschrift beschrijving