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.
Cavity Click Chemistry: Cavity-Catalyzed Azide-Alkyne Cycloaddition.
J Phys Chem A
; 127(48): 10184-10188, 2023 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37992280
3.
Unitary coupled-cluster for quantum computation of molecular properties in a strong magnetic field.
J Chem Phys
; 159(20)2023 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37991157
4.
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital.
J Chem Phys
; 158(12): 124120, 2023 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37003738
5.
Cavity-Modulated Proton Transfer Reactions.
J Am Chem Soc
; 144(11): 4995-5002, 2022 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35271261
6.
Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method.
Chem Rev
; 120(9): 4222-4253, 2020 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32283015
7.
Wavefunction embedding for molecular polaritons.
J Chem Phys
; 157(9): 094101, 2022 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36075718
8.
Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods.
J Chem Phys
; 157(7): 074104, 2022 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35987569
9.
Transition states, reaction paths, and thermochemistry using the nuclear-electronic orbital analytic Hessian.
J Chem Phys
; 154(5): 054108, 2021 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557565
10.
Development of nuclear basis sets for multicomponent quantum chemistry methods.
J Chem Phys
; 152(24): 244123, 2020 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32610964
11.
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure.
J Chem Phys
; 153(4): 044120, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752656
12.
Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies.
J Chem Phys
; 151(7): 074104, 2019 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31438716
13.
Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride.
J Chem Phys
; 150(16): 161102, 2019 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31042898
14.
Enhancing the applicability of multicomponent time-dependent density functional theory.
J Chem Phys
; 150(20): 201101, 2019 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31153172
15.
Explicitly correlated renormalized second-order Green's function for accurate ionization potentials of closed-shell molecules.
J Chem Phys
; 150(21): 214103, 2019 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176326
16.
Publisher's Note: "Triple electron-electron-proton excitations and second-order approximations in nuclear-electronic orbital coupled cluster methods" [J. Chem. Phys. 157, 074104 (2022)].
J Chem Phys
; 157(13): 139901, 2022 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36208993
17.
Communication: Explicitly correlated formalism for second-order single-particle Green's function.
J Chem Phys
; 147(12): 121101, 2017 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28964023
18.
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.
J Chem Phys
; 146(17): 174108, 2017 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28477585
19.
Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework.
J Phys Chem A
; 120(51): 10231-10244, 2016 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27966947
20.
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.
J Chem Phys
; 144(14): 144109, 2016 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27083710