Detalhe da pesquisa
1.
Dirac-Coulomb-Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory.
J Phys Chem A
; 128(17): 3408-3418, 2024 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38651293
2.
Assessing the Effects of Orbital Relaxation and the Coherent-State Transformation in Quantum Electrodynamics Density Functional and Coupled-Cluster Theories.
J Phys Chem A
; 127(24): 5264-5275, 2023 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37289181
3.
N-representability violations in truncated equation-of-motion coupled-cluster methods.
J Chem Phys
; 159(5)2023 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37548301
4.
Time-dependent equation-of-motion coupled-cluster simulations with a defective Hamiltonian.
J Chem Phys
; 159(4)2023 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37497820
5.
Design and Synthesis of Kekulè and Non-Kekulè Diradicaloids via the Radical Periannulation Strategy: The Power of Seven Clar's Sextets.
J Am Chem Soc
; 144(51): 23448-23464, 2022 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36516873
6.
Real-Time Time-Dependent Electronic Structure Theory.
Chem Rev
; 120(18): 9951-9993, 2020 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32813506
7.
Enhanced Diastereocontrol via Strong Light-Matter Interactions in an Optical Cavity.
J Phys Chem A
; 126(49): 9303-9312, 2022 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36472381
8.
Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment.
J Chem Phys
; 156(5): 054105, 2022 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35135288
9.
Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory.
J Phys Chem A
; 125(24): 5438-5447, 2021 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-34121405
10.
Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory.
J Chem Phys
; 154(9): 094112, 2021 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33685167
11.
Challenges for variational reduced-density-matrix theory with three-particle N-representability conditions.
J Chem Phys
; 155(17): 174110, 2021 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34742213
12.
Size-extensive seniority-zero energy functionals derived from configuration interaction with double excitations.
J Chem Phys
; 152(24): 244103, 2020 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32610951
13.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
J Chem Phys
; 152(18): 184108, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414239
14.
Radical Dimerization in a Plastic Organic Crystal Leads to Structural and Magnetic Bistability with Wide Thermal Hysteresis.
J Am Chem Soc
; 141(45): 17989-17994, 2019 11 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-31661269
15.
Kinetic-energy-based error quantification in Kohn-Sham density functional theory.
Phys Chem Chem Phys
; 21(48): 26492-26501, 2019 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31776527
16.
A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy.
J Chem Phys
; 151(20): 204107, 2019 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31779320
17.
An adiabatic connection for doubly-occupied configuration interaction wave functions.
J Chem Phys
; 151(24): 244121, 2019 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31893894
18.
Correction to "Enhanced Diastereocontrol via Strong Light-Matter Interactions in an Optical Cavity".
J Phys Chem A
; 127(5): 1386, 2023 Feb 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36715605
19.
Modeling core-level excitations with variationally optimized reduced-density matrices and the extended random phase approximation.
J Chem Phys
; 149(23): 234101, 2018 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30579305
20.
Variational optimization of the two-electron reduced-density matrix under pure-state N-representability conditions.
J Chem Phys
; 145(16): 164109, 2016 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-27802640