| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A polarizable embedding approach to second harmonic generation (SHG) of molecular systems in aqueous solutions
|
Giovannini, Tommaso
|
|
2018
|
137 |
6 |
p. 1-11
|
artikel
|
| 2 |
A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes
|
Caprasecca, Stefano
|
|
2018
|
137 |
6 |
p. 1-9
|
artikel
|
| 3 |
A simple and operational test for external connectivity of tensors in many-body methods
|
Hanrath, Michael
|
|
2018
|
137 |
6 |
p. 1-15
|
artikel
|
| 4 |
Developing accurate intramolecular force fields for conjugated systems through explicit coupling terms
|
Cerezo, Javier
|
|
2018
|
137 |
6 |
p. 1-15
|
artikel
|
| 5 |
Effects of different electrodes and substituent groups on molecular switching
|
Yang, Jingjuan
|
|
2018
|
137 |
6 |
p. 1-7
|
artikel
|
| 6 |
Electronic structure and nonlinear optical properties of organic photovoltaic systems with potential applications on solar cell devices: a DFT approach
|
Guillén-López, Alfredo
|
|
2018
|
137 |
6 |
p. 1-15
|
artikel
|
| 7 |
Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics
|
Albareda, Guillem
|
|
2018
|
137 |
6 |
p. 1-10
|
artikel
|
| 8 |
Insights into conformational changes in AlkD bound to DNA with a yatakemycin adduct from computational simulations
|
Silvestrov, Pavel
|
|
2018
|
137 |
6 |
p. 1-12
|
artikel
|
| 9 |
Interfacial water at the low-rank coal surface: an experiment and simulation study
|
Li, Bao
|
|
2018
|
137 |
6 |
p. 1-9
|
artikel
|
| 10 |
OCS isomerization and dissociation kinetics from statistical models
|
Lara-Cruz, Gustavo A.
|
|
2018
|
137 |
6 |
p. 1-17
|
artikel
|
| 11 |
On the nature of charge-transfer excitations for molecules in aqueous solution: a polarizable QM/MM study
|
Egidi, Franco
|
|
2018
|
137 |
6 |
p. 1-12
|
artikel
|
| 12 |
Reactivity of chlorogenic acid toward hydroxyl and methyl peroxy radicals relative to trolox in nonpolar media
|
Tošović, Jelena
|
|
2018
|
137 |
6 |
p. 1-11
|
artikel
|
| 13 |
Structural stability of binary $$\hbox {Pd}_{34-n}\hbox {M}_{n}$$Pd34-nMn ($$\hbox {M}=\hbox {Cu}$$M=Cu, Ag, Au) clusters
|
Fundora-Galano, Gabriela
|
|
2018
|
137 |
6 |
p. 1-8
|
artikel
|
| 14 |
Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach
|
Ben Hadj Ayed, Mouna
|
|
2018
|
137 |
6 |
p. 1-11
|
artikel
|
| 15 |
Theoretical studies of the interfacial charge transfer and the effect of vdW correction on the interaction energy of non-metal doped ZnO and graphene oxide interface
|
Peter, Chijioke Nduka
|
|
2018
|
137 |
6 |
p. 1-11
|
artikel
|
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