nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
1 |
Adsorption properties of uranyl ion on NiAl-LDH/Sb: a first-principles study
|
Lv, Ruimin |
|
|
144 |
7 |
|
artikel |
2 |
A first-principles study on the ORR catalytic activity of halogen-doped graphene substrates
|
Shao, Weiwei |
|
|
144 |
7 |
|
artikel |
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 |
|
artikel |
4 |
Correlation energy in H2 and HeH+ molecules under harmonic confinement
|
Roztoczyńska, Agnieszka |
|
|
144 |
7 |
|
artikel |
5 |
DFT calculations for transition metal atoms supported on BN as single-atom electrocatalysts for NH3 synthesis
|
Ma, Pengfei |
|
|
144 |
7 |
|
artikel |
6 |
Effect of pressure on the structure of pentazole ion salts
|
Chu, Yuqin |
|
|
144 |
7 |
|
artikel |
7 |
First-principles study on structural, electronic, and optical properties of Hf-modified (Ba,Ca)TiO3
|
Li, Caixia |
|
|
144 |
7 |
|
artikel |
8 |
Foreword to the special collection “machine learning meets quantum chemistry”
|
Barneschi, Leonardo |
|
|
144 |
7 |
|
artikel |
9 |
Hydroboration of phenylmethanimine-borane: synchronicity/nonsynchronicity in a double/single hydrogen transfer reaction
|
Fišić, Nikola |
|
|
144 |
7 |
|
artikel |
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 |
|
artikel |
11 |
Mechanisms of CNTs supported Cu/Mo catalysts on ammonia decomposition with an imposed electric field: a first-principle study
|
Zhang, Bo |
|
|
144 |
7 |
|
artikel |
12 |
Mechanistic study on the influence of electron-withdrawing groups on HBTY derivatives
|
Liu, Qun |
|
|
144 |
7 |
|
artikel |
13 |
Neural network potentials using matrix-based descriptors
|
Tarkhaneh, Omid |
|
|
144 |
7 |
|
artikel |
14 |
Study on surface adsorption and oxidation behavior of CrAlN coatings by first-principles calculation
|
Zhang, Ergeng |
|
|
144 |
7 |
|
artikel |
15 |
The end-group iodination effects of non-fullerene acceptor on organic photovoltaics
|
Yu, Fan |
|
|
144 |
7 |
|
artikel |
16 |
Theoretical assessments of detonation properties on “K-6” based energetic derivatives
|
Liu, Wenjun |
|
|
144 |
7 |
|
artikel |
17 |
Water dissociation and hydrogen penetration in C3S hydration from DFT and molecular dynamics simulations
|
Lin, Xuguang |
|
|
144 |
7 |
|
artikel |