| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole
|
Tasheh, Numbonui Stanley
|
|
2019
|
138 |
8 |
p. 1-17
|
article
|
| 2 |
Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets
|
Coccia, Emanuele
|
|
2019
|
138 |
8 |
p. 1-5
|
article
|
| 3 |
DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters
|
González Gómez, Roberto
|
|
2019
|
138 |
8 |
p. 1-10
|
article
|
| 4 |
Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols
|
Mammino, L.
|
|
2019
|
138 |
8 |
p. 1-13
|
article
|
| 5 |
Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy
|
Banegas-Luna, Antonio J.
|
|
2019
|
138 |
8 |
p. 1-7
|
article
|
| 6 |
Molecular structure, QTAIM and bonding character of cation–π interactions of mono- and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) with drug of acetaminophen
|
Mohammadi, Marziyeh
|
|
2019
|
138 |
8 |
p. 1-9
|
article
|
| 7 |
On the effect of charge and spin in He(q)@XnZ12−nH12( n−2) molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}
|
Oliva-Enrich, Josep M.
|
|
2019
|
138 |
8 |
p. 1-8
|
article
|
| 8 |
On the formation of propylene oxide from propylene in space: gas-phase reactions
|
Bodo, Enrico
|
|
2019
|
138 |
8 |
p. 1-9
|
article
|
| 9 |
On the reductive hydrogenation process of gas-phase metal dioxides: H2 activation or reduction of the metal center, what is more important?
|
González-Navarrete, Patricio
|
|
2019
|
138 |
8 |
p. 1-9
|
article
|
| 10 |
The possibility of cadmium extraction to the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate in the presence of hydrochloric acid: a molecular dynamics study of the water–IL interface
|
Pouramini, Zeinab
|
|
2019
|
138 |
8 |
p. 1-14
|
article
|
Journal description