Detalhe da pesquisa
1.
Tuning ultrafast time-evolution of photo-induced charge-transfer states: A real-time electronic dynamics study in substituted indenotetracene derivatives.
J Comput Chem
; 45(4): 210-221, 2024 Feb 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-37706600
2.
Accurate Structures and Rotational Constants of Steroid Hormones at DFT Cost: Androsterone, Testosterone, Estrone, ß-Estradiol, and Estriol.
J Phys Chem A
; 128(13): 2629-2642, 2024 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-38530336
3.
Electronic and Vibrational Manifold of Tetracyanoethylene-Chloronaphthalene Charge Transfer Complex in Solution: Insights from TD-DFT and Ab Initio Molecular Dynamics.
J Phys Chem A
; 2022 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-36174118
4.
Toward an Accurate Black-Box Tool for the Kinetics of Gas-Phase Reactions Involving Barrier-less Elementary Steps.
J Chem Theory Comput
; 19(21): 7626-7639, 2023 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37880932
5.
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS).
J Chem Theory Comput
; 19(20): 7273-7286, 2023 Oct 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37774410