Detalhe da pesquisa
1.
Predicting the propene stereoselectivity on transition metal catalysts: A daunting task for density functional theory.
J Comput Chem
; 45(17): 1483-1492, 2024 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38470153
2.
A new chapter in the never ending story of cycloadditions: The puzzling case of SO2 and acetylene.
J Comput Chem
; 45(18): 1587-1602, 2024 Jul 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38517313
3.
Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life.
Annu Rev Phys Chem
; 74: 29-52, 2023 Apr 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36413540
4.
Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase.
Phys Chem Chem Phys
; 26(7): 5802-5821, 2024 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38099409
5.
Accurate Geometries of Large Molecules by Integration of the Pisa Composite Scheme and the Templating Synthon Approach.
J Phys Chem A
; 128(7): 1385-1395, 2024 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38347709
6.
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
7.
Accurate structures and spectroscopic parameters of α,α-dialkylated α-amino acids in the gas-phase: a joint venture of DFT and wave-function composite methods.
Phys Chem Chem Phys
; 25(34): 22768-22774, 2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37591810
8.
New prebiotic molecules in the interstellar medium from the reaction between vinyl alcohol and CN radicals: unsupervised reaction mechanism discovery, accurate electronic structure calculations and kinetic simulations.
Phys Chem Chem Phys
; 25(34): 22840-22850, 2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37584420
9.
Rotational spectra and semi-experimental structures of furonitrile and its water cluster.
Phys Chem Chem Phys
; 25(45): 31281-31291, 2023 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37955344
10.
Accurate Structures and Spectroscopic Parameters of Phenylalanine and Tyrosine in the Gas Phase: A Joint Venture of DFT and Composite Wave-Function Methods.
J Phys Chem A
; 127(16): 3648-3657, 2023 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-37052318
11.
Hunting for Complex Organic Molecules in the Interstellar Medium: The Role of Accurate Low-Cost Theoretical Geometries and Rotational Constants.
J Phys Chem A
; 127(49): 10517-10527, 2023 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38033327
12.
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
13.
Accurate Structures and Spectroscopic Parameters of Guanine Tautomers in the Gas Phase by the Pisa Conventional and Explicitly Correlated Composite Schemes (PCS and PCS-F12).
J Phys Chem A
; 127(32): 6771-6778, 2023 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37535450
14.
DFT Meets Wave-Function Methods for Accurate Structures and Rotational Constants of Histidine, Tryptophan, and Proline.
J Phys Chem A
; 127(36): 7534-7543, 2023 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37665117
15.
PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost.
J Chem Phys
; 159(8)2023 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37606326
16.
Toward Accurate yet Effective Computations of Rotational Spectroscopy Parameters for Biomolecule Building Blocks.
Molecules
; 28(2)2023 Jan 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36677970
17.
Dipolar 1,3-cycloaddition of thioformaldehyde S-methylide (CH2 SCH2 ) to ethylene and acetylene. A comparison with (valence) isoelectronic O3 , SO2 , CH2 OO and CH2 SO.
J Comput Chem
; 43(21): 1420-1433, 2022 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-35662073
18.
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Phys Chem Chem Phys
; 24(47): 28700-28781, 2022 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269074
19.
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
20.
Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine.
J Chem Phys
; 157(7): 074107, 2022 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35987600