| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry?
|
Contreras-García, Julia
|
|
2016
|
135 |
10 |
p. 1-14
|
article
|
| 2 |
Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction
|
De Simone, Bruna Clara
|
|
2016
|
135 |
10 |
p. 1-10
|
article
|
| 3 |
Intramolecular charge transfer model in fluorescence processes
|
Piedras, Alejandro
|
|
2016
|
135 |
10 |
p. 1-9
|
article
|
| 4 |
Numerical test of SAC-CI methods for calculating vertical ionization energies
|
Corzo, H. H.
|
|
2016
|
135 |
10 |
p. 1-8
|
article
|
| 5 |
Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units
|
Delgado-Montiel, Tomás
|
|
2016
|
135 |
10 |
p. 1-10
|
article
|
| 6 |
Semi-segmented contraction of generally contracted basis sets by property minimization
|
Dyall, Kenneth G.
|
|
2016
|
135 |
10 |
p. 1-13
|
article
|
| 7 |
Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study
|
Ledesma-Olvera, Lydia G.
|
|
2016
|
135 |
10 |
p. 1-12
|
article
|
| 8 |
Systematic treatment of spin-reactivity indicators in conceptual density functional theory
|
Miranda-Quintana, Ramón Alain
|
|
2016
|
135 |
10 |
p. 1-18
|
article
|
| 9 |
Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study
|
Mejía-Mazariegos, Luis
|
|
2016
|
135 |
10 |
p. 1-12
|
article
|
| 10 |
Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters
|
Sadhukhan, Tumpa
|
|
2016
|
135 |
10 |
p. 1-10
|
article
|
| 11 |
Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes
|
Mondal, Sukanta
|
|
2016
|
135 |
10 |
p. 1-8
|
article
|
Journal description