Detalhe da pesquisa
1.
On the atomistic origin of the polymorphism and the dielectric physical properties of beryllium oxide.
J Comput Chem
; 44(10): 1052-1063, 2023 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36602234
2.
Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism.
Inorg Chem
; 62(17): 6696-6703, 2023 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-37079628
3.
Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions.
J Phys Chem A
; 127(31): 6541-6551, 2023 Aug 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-37523466
4.
Metal Hydride Vibrations: The Trans Effect of the Hydride.
Inorg Chem
; 58(18): 12467-12479, 2019 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-31456395
5.
Serenity: A subsystem quantum chemistry program.
J Comput Chem
; 39(13): 788-798, 2018 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29322533
6.
Accurate embedding through potential reconstruction: A comparison of different strategies.
J Chem Phys
; 149(5): 054103, 2018 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30089368
7.
Structural, kinetic, and theoretical studies on models of the zinc-containing phosphodiesterase active center: medium-dependent reaction mechanisms.
Chemistry
; 13(32): 9093-106, 2007.
Artigo
em Inglês
| MEDLINE | ID: mdl-17680569