| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study
|
Lv, Ruimin
|
|
|
144 |
7 |
|
article
|
| 2 |
A first-principles study on the ORR catalytic activity of halogen-doped graphene substrates
|
Shao, Weiwei
|
|
|
144 |
7 |
|
article
|
| 3 |
A theoretical investigation of the kinetics of hydrogen abstraction and amino radical addition to 3-methylaniline in the gas phase
|
Pham, Tien V.
|
|
|
144 |
7 |
|
article
|
| 4 |
Correlation energy in H2 and HeH+ molecules under harmonic confinement
|
Roztoczyńska, Agnieszka
|
|
|
144 |
7 |
|
article
|
| 5 |
DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis
|
Ma, Pengfei
|
|
|
144 |
7 |
|
article
|
| 6 |
Effect of pressure on the structure of pentazole ion salts
|
Chu, Yuqin
|
|
|
144 |
7 |
|
article
|
| 7 |
First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3
|
Li, Caixia
|
|
|
144 |
7 |
|
article
|
| 8 |
Foreword to the special collection “machine learning meets quantum chemistry”
|
Barneschi, Leonardo
|
|
|
144 |
7 |
|
article
|
| 9 |
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction
|
Fišić, Nikola
|
|
|
144 |
7 |
|
article
|
| 10 |
Improving optoelectronic and charge transport properties of aza-BODIPY-based non-fullerene acceptors by end-capped modification for high-performance organic solar cells
|
Xing, Lihua
|
|
|
144 |
7 |
|
article
|
| 11 |
Mechanisms of CNTs supported Cu/Mo catalysts on ammonia decomposition with an imposed electric field: a first-principle study
|
Zhang, Bo
|
|
|
144 |
7 |
|
article
|
| 12 |
Mechanistic study on the influence of electron-withdrawing groups on HBTY derivatives
|
Liu, Qun
|
|
|
144 |
7 |
|
article
|
| 13 |
Neural network potentials using matrix-based descriptors
|
Tarkhaneh, Omid
|
|
|
144 |
7 |
|
article
|
| 14 |
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation
|
Zhang, Ergeng
|
|
|
144 |
7 |
|
article
|
| 15 |
The end-group iodination effects of non-fullerene acceptor on organic photovoltaics
|
Yu, Fan
|
|
|
144 |
7 |
|
article
|
| 16 |
Theoretical assessments of detonation properties on “K-6” based energetic derivatives
|
Liu, Wenjun
|
|
|
144 |
7 |
|
article
|
| 17 |
Water dissociation and hydrogen penetration in C3S hydration from DFT and molecular dynamics simulations
|
Lin, Xuguang
|
|
|
144 |
7 |
|
article
|
Journal description