Detalles de la búsqueda
1.
Benchmarking boron cluster calculations: Establishing reliable geometrical and energetic references for Bn (n = 1-4).
J Comput Chem
; 45(3): 159-169, 2024 Jan 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-37698288
2.
Structure-Reactivity Relationship for Nano-Catalysts in the Hydrogenation/Dehydrogenation Controlled Reaction Systems.
Angew Chem Int Ed Engl
; 60(50): 26342-26345, 2021 Dec 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-34626058
3.
The enhanced extended phenomenological kinetics method to deal with timescale disparity problem among different reaction pathways.
J Comput Chem
; 41(24): 2115-2123, 2020 Sep 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32618018
4.
Accurate prediction of nuclear magnetic resonance shielding constants: An extension of the focal-point analysis method for magnetic parameter calculations (FPA-M) with improved efficiency.
J Chem Phys
; 149(18): 184101, 2018 Nov 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-30441917
5.
Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.
J Comput Chem
; 35(6): 467-78, 2014 Mar 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-24375394
6.
Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys.
Chem Sci
; 13(21): 6385-6396, 2022 Jun 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-35733891
7.
Spectroscopic and DFT study on the interaction system of vanadium with L-proline in aqueous solution.
J Phys Chem A
; 114(15): 5211-6, 2010 Apr 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-20337465
8.
Massive-Parallel Implementation of the Resolution-of-Identity Coupled-Cluster Approaches in the Numeric Atom-Centered Orbital Framework for Molecular Systems.
J Chem Theory Comput
; 15(9): 4721-4734, 2019 Sep 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-31361960
Resultados
1 -
8
de 8
1
Próxima >
>>