Detalhe da pesquisa
1.
Probing Antioxidant-Related Properties for Phenolic Compounds.
J Phys Chem A
; 128(14): 2727-2736, 2024 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38538553
2.
Influence of the complete basis set approximation, tight weighted-core, and diffuse functions on the DLPNO-CCSD(T1) atomization energies of neutral H,C,O-compounds.
J Comput Chem
; 44(5): 687-696, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36399072
3.
Coupled Cluster Study of the Heats of Formation of UF6 and the Uranium Oxyhalides, UO2X2 (X = F, Cl, Br, I, and At).
J Phys Chem A
; 127(36): 7579-7585, 2023 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37657073
4.
Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes.
J Phys Chem A
; 127(3): 704-723, 2023 Jan 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36635235
5.
Electronic Structure and Anion Photoelectron Spectroscopy of Uranium-Gold Clusters UAun-, n = 3-7.
J Phys Chem A
; 127(34): 7186-7197, 2023 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-37590893
6.
A high level theory investigation on the lowest-lying ionization potentials of glycine (NH2CH2COOH).
Phys Chem Chem Phys
; 24(29): 17751-17758, 2022 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-35843227
7.
Interaction of Th with H0/-/+: Combined Experimental and Theoretical Thermodynamic Properties.
J Phys Chem A
; 126(2): 198-210, 2022 Jan 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34989579
8.
Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0/.
J Phys Chem A
; 126(50): 9392-9407, 2022 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-36508745
9.
Electronic Properties of UN and UN- from Photoelectron Spectroscopy and Correlated Molecular Orbital Theory.
J Phys Chem A
; 126(43): 7944-7953, 2022 Nov 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-36269194
10.
ThAu2 -, ThAu2O-, and ThAuOH- anions: Photoelectron spectroscopic and theoretical characterization.
J Chem Phys
; 156(5): 054305, 2022 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35135280
11.
Guided Ion Beam Studies of the Thorium Monocarbonyl Cation Bond Dissociation Energy and Theoretical Unveiling of Different Isomers of [Th,O,C]+ and Their Rearrangement Mechanism.
Inorg Chem
; 60(14): 10426-10438, 2021 Jul 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-34213318
12.
Improving the theoretical description of Ln(III)/An(III) separation with phosphinic acid ligands: a benchmarking study of structure and selectivity.
Phys Chem Chem Phys
; 23(35): 19558-19570, 2021 Sep 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-34524309
13.
Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches.
J Phys Chem A
; 125(1): 198-208, 2021 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33400511
14.
Coupled Cluster Studies of Platinum-Actinide Interactions. Thermochemistry of PtAnOn+ (n = 0-2 and An = U, Np, Pu).
J Phys Chem A
; 125(24): 5335-5345, 2021 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-34114457
15.
Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules.
J Phys Chem A
; 125(9): 1892-1902, 2021 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33645983
16.
Ionization potentials for the H2CO trimer.
J Chem Phys
; 155(8): 084304, 2021 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34470342
17.
The electron affinity of the uranium atom.
J Chem Phys
; 154(22): 224307, 2021 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241193
18.
Guided Ion Beam and Quantum Chemical Investigation of the Thermochemistry of Thorium Dioxide Cations: Thermodynamic Evidence for Participation of f Orbitals in Bonding.
Inorg Chem
; 59(5): 3118-3131, 2020 Mar 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32083480
19.
Coupled Cluster Study of the Interactions of AnO2, AnO2+, and AnO22+ (An = U, Np) with N2 and CO.
Inorg Chem
; 59(7): 4753-4763, 2020 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32186181
20.
A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [OâAnâO]2.
Inorg Chem
; 59(7): 4554-4566, 2020 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32212691