| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Aminolysis of a model carbamate insecticide: a theoretical reaction mechanism study of carbaryl via an isocyanate intermediate
|
Zhang, Chaoqing
|
|
2017
|
136 |
6 |
p. 1-11
|
artikel
|
| 2 |
Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study
|
Li, Miao
|
|
2017
|
136 |
6 |
p. 1-9
|
artikel
|
| 3 |
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers
|
Paes, L. W. C.
|
|
2017
|
136 |
6 |
p. 1-9
|
artikel
|
| 4 |
Importance of eigenvector sign consistency in computations of expectation values via mixed quantum-classical surface-hopping dynamics
|
Dell’Angelo, David
|
|
2017
|
136 |
6 |
p. 1-9
|
artikel
|
| 5 |
Insight into substituent effects on the hydrolysis of amidines by a microhydration model
|
Jia, Yan
|
|
2017
|
136 |
6 |
p. 1-11
|
artikel
|
| 6 |
Microscopic analysis of AgCl polymorphism
|
Contreras-García, Julia
|
|
2017
|
136 |
6 |
p. 1-8
|
artikel
|
| 7 |
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
|
Remesal, Elena R.
|
|
2017
|
136 |
6 |
p. 1-6
|
artikel
|
| 8 |
Probing optical properties of thiophene derivatives for two-photon absorption
|
Sengul, Ozlem
|
|
2017
|
136 |
6 |
p. 1-9
|
artikel
|
| 9 |
Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials
|
Calbo, Joaquín
|
|
2017
|
136 |
6 |
p. 1-10
|
artikel
|
| 10 |
Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study
|
Francés-Monerris, Antonio
|
|
2017
|
136 |
6 |
p. 1-8
|
artikel
|
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