| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study of two promising tweezers
|
Sayaheen, Mohammad
|
|
|
142 |
10 |
|
artikel
|
| 2 |
Analytical multiconfiguration treatment to one-center many-electron He-isoelectronic ions and Period-II elements with H-like bound-states
|
Kapil, Bharti
|
|
|
142 |
10 |
|
artikel
|
| 3 |
Excited-state intramolecular proton transfer in 10-hydroxybenzoquinoline, 1-hydroxyanthraquinone, methyl salicylate and 4-methyl-2,6-diformyl phenol: a QM/MM–MD study
|
Rashid, Md Al Mamunur
|
|
|
142 |
10 |
|
artikel
|
| 4 |
Finishing (off) the Klopman–Salem model: the importance of density polarization energy
|
Guégan, Frédéric
|
|
|
142 |
10 |
|
artikel
|
| 5 |
Game of basis sets pinpointing charge transfer states: example for LiH
|
Leininger, Thierry
|
|
|
142 |
10 |
|
artikel
|
| 6 |
Heavy atom effect through chalcogen substitution in Red Nile dye: a theoretical investigation
|
Alberto, Marta E.
|
|
|
142 |
10 |
|
artikel
|
| 7 |
Impact of ester-anchored alkyl side chains on the interfacial arrangement and charge transfer in organic solar cells
|
Cheng, Lei
|
|
|
142 |
10 |
|
artikel
|
| 8 |
Investigating the helium purification performance of Si-RHO zeolite membrane at the atomistic scale
|
Ghasemi, Fatemeh
|
|
|
142 |
10 |
|
artikel
|
| 9 |
Microkinetic modelling in computational homogeneous catalysis and beyond
|
Sciortino, Giuseppe
|
|
|
142 |
10 |
|
artikel
|
| 10 |
N-methyl acetamide asymmetric vibrational activation
|
Gonzalez, José Mauricio
|
|
|
142 |
10 |
|
artikel
|
| 11 |
On the aromaticity of substituted benzene
|
Patra, Shanti Gopal
|
|
|
142 |
10 |
|
artikel
|
| 12 |
Optimal clustering for quantum refinement of biomolecular structures: Q|R#4
|
Wang, Yaru
|
|
|
142 |
10 |
|
artikel
|
| 13 |
Perturbed reactivity descriptors in the two parabolas model of fractional electron number
|
Pantoja-Hernández, Maurizio A.
|
|
|
142 |
10 |
|
artikel
|
| 14 |
Reaction mechanism of methyl trifluoroacetate (CH3TFA) with lithium polysulfides (Li2S6) in gas and solvent phase
|
Cheviri, Meera
|
|
|
142 |
10 |
|
artikel
|
| 15 |
Reactivity of alloxydim herbicide: force and reaction electronic flux profiles
|
Villaverde, Juan J.
|
|
|
142 |
10 |
|
artikel
|
| 16 |
Selectivity in the Wittig reaction within the ab initio static and metadynamics approaches
|
Adda, Abdelghani
|
|
|
142 |
10 |
|
artikel
|
| 17 |
Something for nothing: improved solvation free energy prediction with Δ-learning
|
Meng, Fanwang
|
|
|
142 |
10 |
|
artikel
|
| 18 |
Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations
|
Paul, Debolina
|
|
|
142 |
10 |
|
artikel
|
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