| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides
|
Zhang, Lei
|
|
2016
|
135 |
2 |
p. 1-11
|
artikel
|
| 2 |
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution
|
Olszówka, Marta
|
|
2016
|
135 |
2 |
p. 1-15
|
artikel
|
| 3 |
A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor
|
Yang, Dapeng
|
|
2016
|
135 |
2 |
p. 1-7
|
artikel
|
| 4 |
A theoretical study on the anticancer drug Au(I) N-heterocyclic carbine complexes [(R2Im)2Au]+ (R = Me, Et, i-Pr, and n-Pr) binding to cysteine and selenocysteine residues
|
Zhou, Xiaoyu
|
|
2016
|
135 |
2 |
p. 1-13
|
artikel
|
| 5 |
22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization
|
Alberto, Marta E.
|
|
2016
|
135 |
2 |
p. 1-10
|
artikel
|
| 6 |
Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex
|
Dargent, D.
|
|
2016
|
135 |
2 |
p. 1-12
|
artikel
|
| 7 |
How well can B3LYP heats of formation be improved by dispersion correction models?
|
Zhou, Yuwei
|
|
2016
|
135 |
2 |
p. 1-15
|
artikel
|
| 8 |
Intramolecular halogen bonding: an interacting quantum atoms study
|
Yahia-Ouahmed, Meziane
|
|
2016
|
135 |
2 |
p. 1-15
|
artikel
|
| 9 |
Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study
|
Xerri, Bertrand
|
|
2016
|
135 |
2 |
p. 1-9
|
artikel
|
| 10 |
Modeling p-type charge transport in thienoacene analogs of pentacene
|
Canola, Sofia
|
|
2016
|
135 |
2 |
p. 1-10
|
artikel
|
| 11 |
One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems
|
Alam, Md. Mehboob
|
|
2016
|
135 |
2 |
p. 1-13
|
artikel
|
| 12 |
Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy
|
Coccia, Emanuele
|
|
2016
|
135 |
2 |
p. 1-11
|
artikel
|
| 13 |
Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements
|
Pueyo Bellafont, Noèlia
|
|
2016
|
135 |
2 |
p. 1-9
|
artikel
|
| 14 |
Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysis
|
Rocha, Eduardo Pereira
|
|
2016
|
135 |
2 |
p. 1-11
|
artikel
|
| 15 |
Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystals
|
Bernasconi, Leonardo
|
|
2016
|
135 |
2 |
p. 1-10
|
artikel
|
| 16 |
Role of water in intramolecular proton transfer reactions of formamide and thioformamide
|
Guzmán-Angel, Daniela
|
|
2016
|
135 |
2 |
p. 1-10
|
artikel
|
| 17 |
The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds
|
Álvarez-Diduk, Ruslán
|
|
2016
|
135 |
2 |
p. 1-5
|
artikel
|
| 18 |
Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer
|
Francés-Monerris, Antonio
|
|
2016
|
135 |
2 |
p. 1-15
|
artikel
|
| 19 |
Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations
|
Maul, J.
|
|
2016
|
135 |
2 |
p. 1-9
|
artikel
|
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