Detalhe da pesquisa
1.
Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment.
Phys Chem Chem Phys
; 25(44): 30193-30197, 2023 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-37905423
2.
How Many Electrons Does a Molecular Electride Hold?
J Phys Chem A
; 125(22): 4819-4835, 2021 Jun 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34038110
3.
Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines.
Phys Chem Chem Phys
; 22(29): 16579-16594, 2020 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32677655
4.
A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities.
Phys Chem Chem Phys
; 22(21): 11871-11880, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32441724
5.
Gas-Phase Photolysis of Hg(I) Radical Species: A New Atmospheric Mercury Reduction Process.
J Am Chem Soc
; 141(22): 8698-8702, 2019 06 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31117649
6.
Partition of optical properties into orbital contributions.
Phys Chem Chem Phys
; 21(28): 15380-15391, 2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31274140
7.
Ab initio quantum-chemical computations of the absorption cross sections of HgX2 and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere.
Phys Chem Chem Phys
; 21(1): 455-467, 2018 Dec 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30534738
8.
Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.
J Chem Phys
; 145(24): 244304, 2016 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28049335
9.
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?
J Chem Theory Comput
; 20(8): 3144-3153, 2024 Apr 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38570186
10.
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J Phys Chem Lett
; 13(25): 5963-5968, 2022 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35735354
11.
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations.
J Chem Theory Comput
; 18(2): 1046-1060, 2022 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35080389
12.
Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes.
J Chem Theory Comput
; 15(6): 3570-3579, 2019 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31082215
13.
Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition.
Nat Commun
; 9(1): 4796, 2018 11 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-30442890
14.
Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition.
Nat Commun
; 13(1): 881, 2022 Feb 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35145100