Detalhe da pesquisa
1.
The anion photoelectron spectrum and diabatization of tetrazolyl.
J Chem Phys
; 160(21)2024 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38842086
2.
Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin-orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH3(A) leading to the NH(X3Σ-, a1Δ) + H2 channel.
Phys Chem Chem Phys
; 24(24): 15060-15067, 2022 Jun 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35696936
3.
Unified Description of the Jahn-Teller Effect in Molecules with Only Cs Symmetry: Cyclohexoxy in Its Full 48-Dimensional Internal Coordinates.
J Phys Chem A
; 126(1): 61-67, 2022 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-34965116
4.
Nonadiabatic Reactive Quenching of OH(A2Σ+) by H2: Origin of High Vibrational Excitation in the H2O Product.
J Phys Chem A
; 126(39): 6944-6952, 2022 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-36137233
5.
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
6.
High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics.
Phys Chem Chem Phys
; 23(44): 24962-24983, 2021 Nov 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-34473156
7.
Conical intersection seams in spin-orbit coupled systems with an even number of electrons: A numerical study based on neural network fit surfaces.
J Chem Phys
; 155(17): 174115, 2021 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34742185
8.
Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks.
J Chem Phys
; 154(9): 094121, 2021 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-33685133
9.
Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions.
Acc Chem Res
; 52(2): 501-509, 2019 02 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-30707546
10.
On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description.
Phys Chem Chem Phys
; 22(24): 13516-13527, 2020 Jun 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32538422
11.
Construction of Quasi-diabatic Hamiltonians That Accurately Represent ab Initio Determined Adiabatic Electronic States Coupled by Conical Intersections for Systems on the Order of 15 Atoms. Application to Cyclopentoxide Photoelectron Detachment in the Full 39 Degrees of Freedom.
J Phys Chem A
; 124(22): 4539-4548, 2020 Jun 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32374600
12.
Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde.
J Phys Chem A
; 124(49): 10132-10142, 2020 Dec 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-33233892
13.
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
J Chem Phys
; 152(13): 134110, 2020 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32268762
14.
Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A' states of LiFH.
Phys Chem Chem Phys
; 21(26): 14205-14213, 2019 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30523350
15.
On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment.
J Phys Chem A
; 123(45): 9874-9880, 2019 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31617721
16.
A Quasi-Diabatic Representation of the 1,21A States of Methylamine.
J Phys Chem A
; 123(25): 5231-5241, 2019 Jun 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31141362
17.
Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3p x) Rydberg State: A Nine-Dimensional Quantum Study.
J Phys Chem A
; 123(10): 1937-1944, 2019 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30789267
18.
Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections.
J Chem Phys
; 150(21): 214101, 2019 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176323
19.
Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State.
J Am Chem Soc
; 140(6): 1986-1989, 2018 02 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29356531
20.
Determining whether diabolical singularities limit the accuracy of molecular property based diabatic representations: The 1,21A states of methylamine.
J Chem Phys
; 149(15): 154108, 2018 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30342442