| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of the excited states of nitropyrenes
|
Chen, Qian
|
|
|
140 |
7 |
|
artikel
|
| 2 |
A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method
|
Gajalakshmi, D.
|
|
|
140 |
7 |
|
artikel
|
| 3 |
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate
|
Mohammad-Salim, Haydar A.
|
|
|
140 |
7 |
|
artikel
|
| 4 |
CO2 electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight
|
Guo, Sibei
|
|
|
140 |
7 |
|
artikel
|
| 5 |
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions
|
Leherte, L.
|
|
|
140 |
7 |
|
artikel
|
| 6 |
Effect of temperature on the structure of Pd8 and Pd7Au1 clusters: an Ab initio molecular dynamics approach
|
Luna-Valenzuela, Analila
|
|
|
140 |
7 |
|
artikel
|
| 7 |
Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au20-
|
Rapacioli, Mathias
|
|
|
140 |
7 |
|
artikel
|
| 8 |
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part
|
de la Lande, Aurélien
|
|
|
140 |
7 |
|
artikel
|
| 9 |
Growth of rare gases on coronene
|
García-Arroyo, Esther
|
|
|
140 |
7 |
|
artikel
|
| 10 |
G0W0 based on time-dependent auxiliary density perturbation theory
|
Villalobos-Castro, J.
|
|
|
140 |
7 |
|
artikel
|
| 11 |
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer
|
Louisnard, Fernand
|
|
|
140 |
7 |
|
artikel
|
| 12 |
Intermediate complexes and activation energy for the Cl(2P) + SiH4 hydrogen abstraction reaction: a difficult case
|
Espinosa-Garcia, J.
|
|
|
140 |
7 |
|
artikel
|
| 13 |
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide
|
Fortouna, Yannick
|
|
|
140 |
7 |
|
artikel
|
| 14 |
O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections
|
Pulo Boli, Lusia Silfia
|
|
|
140 |
7 |
|
artikel
|
| 15 |
Optical properties of Ag29(BDT)12(TPP)4 in the VIS and UV and influence of ligand modeling based on real-time electron dynamics
|
Sinha-Roy, Rajarshi
|
|
|
140 |
7 |
|
artikel
|
| 16 |
Parallelization of deMon2k: an overview
|
Geudtner, Gerald
|
|
|
140 |
7 |
|
artikel
|
| 17 |
Perturbation approach to constrained electron transfer in density functional theory
|
Carmona-Espíndola, Javier
|
|
|
140 |
7 |
|
artikel
|
| 18 |
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation
|
Cui, Jing
|
|
|
140 |
7 |
|
artikel
|
| 19 |
Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM
|
Ravindranath, Ranjitha
|
|
|
140 |
7 |
|
artikel
|
| 20 |
Recognition of the three-dimensional structure of small metal nanoparticles by a supervised artificial neural network
|
Fages, Timothée
|
|
|
140 |
7 |
|
artikel
|
| 21 |
Theoretical insight on the structural and electronic properties of (PdH)N (N = 10–35) clusters
|
Luo, Qi
|
|
|
140 |
7 |
|
artikel
|
| 22 |
Which triel bond is stronger? TrHX⋯H2Y versus TrH2X⋯H2Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)
|
Wang, Xiaoting
|
|
|
140 |
7 |
|
artikel
|
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