| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A density functional theory study on aurantinidin
|
Garcìa-Bugarín, Mercedes
|
|
|
142 |
8 |
|
artikel
|
| 2 |
A robust, open-source implementation of the locally optimal block preconditioned conjugate gradient for large eigenvalue problems in quantum chemistry
|
Nottoli, Tommaso
|
|
|
142 |
8 |
|
artikel
|
| 3 |
CDFT-based chemical reactivity properties analysis of the fluorine substitution in the selective estrogen receptor modulator (SERM) Tamoxifen
|
Flores-Holguín, Norma
|
|
|
142 |
8 |
|
artikel
|
| 4 |
Computational study of the adamantane cation: simulations of spectroscopy, fragmentation dynamics, and internal conversion
|
Roy, Bonasree
|
|
|
142 |
8 |
|
artikel
|
| 5 |
Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux
|
Hernández-Mancera, Jennifer Paola
|
|
|
142 |
8 |
|
artikel
|
| 6 |
Electronic excited states of planar vs bowl-shaped polycyclic aromatic hydrocarbons in interaction with water clusters: a TD-DFT study
|
Ben Amor, Nadia
|
|
|
142 |
8 |
|
artikel
|
| 7 |
Evaluation of the donor character for urea-based foldamers throughout the empirical estimation of pKa
|
Toledo-González, Yaidel
|
|
|
142 |
8 |
|
artikel
|
| 8 |
Excitation and ionization energies of unnatural nucleic acid bases: a computational approach
|
Dey, Mandira
|
|
|
142 |
8 |
|
artikel
|
| 9 |
Generalization of the local diabatization approach for propagating electronic degrees of freedom in nonadiabatic dynamics
|
Shakiba, Mohammad
|
|
|
142 |
8 |
|
artikel
|
| 10 |
Influence of Lewis acids on the symmetric SN2 reaction
|
Iribarren, Iñigo
|
|
|
142 |
8 |
|
artikel
|
| 11 |
New computational tools for chemical kinetics: the Cathedral Package
|
Ferro-Costas, David
|
|
|
142 |
8 |
|
artikel
|
| 12 |
Pair density functional theory for excited states of Coulomb systems
|
Nagy, Á.
|
|
|
142 |
8 |
|
artikel
|
| 13 |
Probing the sensitivity of ab initio multiple spawning to its parameters
|
Lassmann, Yorick
|
|
|
142 |
8 |
|
artikel
|
| 14 |
Quantum optimal control theory for a molecule interacting with a plasmonic nanoparticle
|
Rosa, Marta
|
|
|
142 |
8 |
|
artikel
|
| 15 |
Salt bridge: key interaction between antipsychotics and receptors
|
Padilla-Bernal, Gerardo
|
|
|
142 |
8 |
|
artikel
|
| 16 |
Tailoring dual emissions from pyromellitic diimide derivatives through substitution: a theoretical perspective
|
Garain, Bidhan Chandra
|
|
|
142 |
8 |
|
artikel
|
| 17 |
Transition metal-N2P2 embedded graphene (TM-NPC) as single-atom catalyst for oxygen reduction reaction: a computational study
|
Kancharlapalli, Srinivasu
|
|
|
142 |
8 |
|
artikel
|
| 18 |
Vibrational spectrum and randomness of water at the interface of a protein–DNA complex
|
Mondal, Sandip
|
|
|
142 |
8 |
|
artikel
|
| 19 |
What dictates alkane isomerization? A combined density functional theory and information-theoretic approach study
|
Luo, Chenyu
|
|
|
142 |
8 |
|
artikel
|
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