Detalhe da pesquisa
1.
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.
J Chem Phys
; 158(8): 084803, 2023 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36859110
2.
Relativistic nonorthogonal configuration interaction: application to L2,3-edge X-ray spectroscopy.
Phys Chem Chem Phys
; 24(18): 10745-10756, 2022 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35451435
3.
Quantum vibration perturbation approach with polyatomic probe in simulating infrared spectra.
Phys Chem Chem Phys
; 24(2): 1174-1182, 2022 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-34932049
4.
Origin of thiocyanate spectral shifts in water and organic solvents.
J Chem Phys
; 156(10): 104106, 2022 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35291777
5.
Variational Energy Decomposition Analysis of Charge-Transfer Interactions between Metals and Ligands in Carbonyl Complexes.
Inorg Chem
; 60(18): 14060-14071, 2021 Sep 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-34460236
6.
Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF.
J Chem Phys
; 155(1): 014103, 2021 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241404
7.
Enhanced vibrational solvatochromism and spectral diffusion by electron rich substituents on small molecule silanes.
J Chem Phys
; 147(12): 124302, 2017 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28964044
8.
Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules.
J Phys Chem Lett
; 12(31): 7409-7417, 2021 Aug 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34328742
9.
Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants.
J Chem Theory Comput
; 17(1): 277-289, 2021 Jan 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33356213
10.
Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation.
Data Brief
; 28: 104984, 2020 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-31909104
11.
Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition.
J Phys Chem Lett
; 9(20): 6038-6046, 2018 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30277783
12.
Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.
J Phys Chem Lett
; 8(19): 4838-4845, 2017 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28914545
13.
Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.
J Chem Theory Comput
; 13(3): 1176-1187, 2017 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-28135420
14.
Perturbation Approach for Computing Infrared Spectra of the Local Mode of Probe Molecules.
J Chem Theory Comput
; 13(1): 191-201, 2017 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28068771
15.
Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.
J Phys Chem Lett
; 7(24): 5143-5149, 2016 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27973892