| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Accurate atomic electron affinities calculated by using anionic Gaussian basis sets
|
Costa-Amaral, Rafael
|
|
|
139 |
8 |
|
article
|
| 2 |
A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster
|
Chopra, Siddheshwar
|
|
|
139 |
8 |
|
article
|
| 3 |
Analyzing the N–H+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO
|
Rodrigues-Oliveira, André F.
|
|
|
139 |
8 |
|
article
|
| 4 |
A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex
|
Fang, Hua
|
|
|
139 |
8 |
|
article
|
| 5 |
Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior
|
Castañeda-Arriaga, Romina
|
|
|
139 |
8 |
|
article
|
| 6 |
DFT study of VOC pollutants catalyzed by optimal MoxOy: exploration of reaction mechanism of CH3R (R=CHO, CH2OH) + MoO2
|
Gao, Xiaozhen
|
|
|
139 |
8 |
|
article
|
| 7 |
1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study
|
Akuamoah, Daniel Aboagye
|
|
|
139 |
8 |
|
article
|
| 8 |
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT
|
Abedini, Nastaran
|
|
|
139 |
8 |
|
article
|
| 9 |
Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach
|
de Oliveira Batael, Hugo
|
|
|
139 |
8 |
|
article
|
| 10 |
Favipiravir tautomerism: a theoretical insight
|
Antonov, Liudmil
|
|
|
139 |
8 |
|
article
|
| 11 |
Heats of formation for aluminium compounds with EnAt1 and EnAt2
|
de Souza Silva, Cleuton
|
|
|
139 |
8 |
|
article
|
| 12 |
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies
|
do Casal, Mariana T.
|
|
|
139 |
8 |
|
article
|
| 13 |
Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH
|
Georgieva, Ivelina
|
|
|
139 |
8 |
|
article
|
| 14 |
Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)0,1
|
Pascher, Tobias F.
|
|
|
139 |
8 |
|
article
|
| 15 |
Photoionization of pyrrole from the B2 state: a computational study on the effects of Rydberg–valence mixing
|
Ponzi, Aurora
|
|
|
139 |
8 |
|
article
|
| 16 |
Revisiting immiscibility through DFT chemical descriptors
|
Vigneresse, Jean-Louis
|
|
|
139 |
8 |
|
article
|
| 17 |
Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations
|
Kozáková, Silvia
|
|
|
139 |
8 |
|
article
|
| 18 |
The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
|
de Oliveira, Boaz Galdino
|
|
|
139 |
8 |
|
article
|
| 19 |
Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond
|
Mohammadi, Marziyeh
|
|
|
139 |
8 |
|
article
|
| 20 |
Three-center two-electron bonds in the boranes B2H6 and B3H8− from the quantum interference perspective
|
de Sousa, David Wilian Oliveira
|
|
|
139 |
8 |
|
article
|
Journal description