Detalhe da pesquisa
1.
Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach.
J Phys Chem A
; 127(24): 5183-5192, 2023 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37285168
2.
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection.
J Phys Chem A
; 126(15): 2373-2387, 2022 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35384666
3.
In Vitro and In Silico Vibrational-Rotational Spectroscopic Characterization of the Next-Generation Refrigerant HFO-1123.
J Phys Chem A
; 126(32): 5328-5342, 2022 Aug 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35930010
4.
The Spectroscopic Characterization of Halogenated Pollutants through the Interplay between Theory and Experiment: Application to R1122.
Molecules
; 27(3)2022 Jan 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35164013
5.
Molecular synthons for accurate structural determinations: the equilibrium geometry of 1-chloro-1-fluoroethene.
Phys Chem Chem Phys
; 21(7): 3615-3625, 2019 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-30318548
6.
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry.
J Chem Theory Comput
; 17(11): 7290-7311, 2021 Nov 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34666488
7.
Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.
Front Chem
; 8: 584203, 2020.
Artigo
em Inglês
| MEDLINE | ID: mdl-33195078