Detalhe da pesquisa
1.
Isotope Effect and Heavy-Light-Heavy Reactivity Oscillation in the Cl + CHD3/CHT3 Reaction.
J Phys Chem A
; 128(6): 1032-1040, 2024 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38315118
2.
Supercollisions of NaCl + NaCl on an Accurate Full-Dimensional Potential Energy Surface.
J Phys Chem A
; 128(12): 2330-2338, 2024 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38480504
3.
An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions.
J Chem Phys
; 160(20)2024 May 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38785279
4.
Bond-selective effect for the dissociative chemisorption of HOD on the Ni(100) surface revealed at the full-dimensional quantum dynamical level.
J Chem Phys
; 160(17)2024 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38747993
5.
High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction.
J Chem Phys
; 160(4)2024 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38265082
6.
Six-dimensional quantum dynamics study for the dissociative chemisorption of H2 on pure and alloyed AgAu surfaces.
J Chem Phys
; 160(1)2024 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38168693
7.
Quantum Tunneling in Peroxide O-O Bond Breaking Reaction.
J Am Chem Soc
; 145(16): 8817-8821, 2023 Apr 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-37070757
8.
Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes.
Phys Chem Chem Phys
; 25(34): 22804-22812, 2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37584113
9.
A highly accurate full-dimensional ab initio potential surface for the rearrangement of methylhydroxycarbene (H3C-C-OH).
Phys Chem Chem Phys
; 25(11): 8117-8127, 2023 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36876923
10.
Roaming Dynamics in Hydroxymethyl Hydroperoxide Decomposition Revealed by the Full-Dimensional Potential Energy Surface of the CH2OO + H2O Reaction.
J Phys Chem A
; 127(43): 9098-9105, 2023 Nov 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37870501
11.
Differential Cross Sections for the H + H2S â H2 + SH Reaction: A Full-Dimensional State-to-State Quantum Dynamics Study.
J Phys Chem A
; 127(45): 9513-9519, 2023 Nov 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-37921345
12.
Semiclassical Vibrational Spectroscopy of Real Molecular Systems by Means of Cross-Correlation Filter Diagonalization.
J Phys Chem A
; 127(13): 2902-2911, 2023 Apr 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36949622
13.
Mode specificity of water dissociating on Ni(100): An approximate full-dimensional quantum dynamics study.
J Chem Phys
; 158(21)2023 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37272570
14.
Accurate calculation of tunneling splittings in water clusters using path-integral based methods.
J Chem Phys
; 158(22)2023 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37290067
15.
Reactivity oscillation in the heavy-light-heavy Cl + CH4 reaction.
Proc Natl Acad Sci U S A
; 117(17): 9202-9207, 2020 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32277024
16.
Infrared spectroscopy of neutral water clusters at finite temperature: Evidence for a noncyclic pentamer.
Proc Natl Acad Sci U S A
; 117(27): 15423-15428, 2020 07 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32541029
17.
Torsional Tunneling Splitting in a Water Trimer.
J Am Chem Soc
; 144(46): 21356-21362, 2022 Nov 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36350126
18.
Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn-Teller and Pseudo-Jahn-Teller systems.
J Chem Phys
; 157(1): 014110, 2022 Jul 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35803819
19.
Quantum dynamics reveal different ligand effects by vibrational excitation in the dissociative chemisorption of HCl on the Au/Ag(111) surface.
J Chem Phys
; 157(24): 244702, 2022 Dec 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36586991
20.
A neural network potential energy surface for the F + H2O â HF + OH reaction and quantum dynamics study of the isotopic effect.
Phys Chem Chem Phys
; 23(14): 8809-8816, 2021 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876040