Detalhe da pesquisa
1.
Variational Quantum Eigensolver Boosted by Adiabatic Connection.
J Phys Chem A
; 128(3): 687-698, 2024 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38214999
2.
On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.
Angew Chem Int Ed Engl
; 63(9): e202317091, 2024 Feb 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-38192200
3.
Toward more accurate adiabatic connection approach for multireference wavefunctions.
J Chem Phys
; 158(5): 054105, 2023 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36754817
4.
Experimental-computational approach to investigate elastic properties of struvite.
J Chem Phys
; 158(24)2023 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37347135
5.
TREXIO: A file format and library for quantum chemistry.
J Chem Phys
; 158(17)2023 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37144717
6.
Interplay between π-Conjugation and Exchange Magnetism in One-Dimensional Porphyrinoid Polymers.
J Am Chem Soc
; 144(28): 12725-12731, 2022 Jul 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-35817408
7.
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
8.
Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis.
J Phys Chem A
; 126(7): 1312-1319, 2022 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35166552
9.
An efficient implementation of time-dependent linear-response theory for strongly orthogonal geminal wave function models.
J Chem Phys
; 156(17): 174102, 2022 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35525665
10.
Extension of an Atom-Atom Dispersion Function to Halogen Bonds and Its Use for Rational Design of Drugs and Biocatalysts.
J Phys Chem A
; 125(8): 1787-1799, 2021 Mar 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33620223
11.
Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum.
J Chem Phys
; 154(16): 164102, 2021 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33940850
12.
Embracing local suppression and enhancement of dynamic correlation effects in a CASΠDFT method for efficient description of excited states.
Faraday Discuss
; 224(0): 333-347, 2020 Dec 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32945307
13.
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range.
J Phys Chem A
; 124(42): 8668-8678, 2020 Oct 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32972131
14.
Molecular multibond dissociation with small complete active space augmented by correlation density functionals.
J Chem Phys
; 152(20): 204118, 2020 May 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32486680
15.
Long-range-corrected multiconfiguration density functional with the on-top pair density.
J Chem Phys
; 152(9): 094102, 2020 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33480720
16.
Complete active space and corrected density functional theories helping each other to describe vertical electronic π â π* excitations in prototype multiple-bonded molecules.
J Chem Phys
; 151(2): 024111, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31301716
17.
Reproducing benchmark potential energy curves of molecular bond dissociation with small complete active space aided with density and density-matrix functional corrections.
J Chem Phys
; 151(16): 164122, 2019 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31675879
18.
Electron Correlation from the Adiabatic Connection for Multireference Wave Functions.
Phys Rev Lett
; 120(1): 013001, 2018 Jan 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29350961
19.
Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states.
J Chem Phys
; 149(20): 204101, 2018 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30501241
20.
Reduced Density Matrix Functional Theory (RDMFT) and Linear Response Time-Dependent RDMFT (TD-RDMFT).
Top Curr Chem
; 368: 125-83, 2016.
Artigo
em Inglês
| MEDLINE | ID: mdl-25971917