Detalhe da pesquisa
1.
Machine Learning Force Fields.
Chem Rev
; 121(16): 10142-10186, 2021 08 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33705118
2.
Automatic identification of chemical moieties.
Phys Chem Chem Phys
; 25(38): 26370-26379, 2023 Oct 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37750554
3.
Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling.
Phys Chem Chem Phys
; 22(16): 8913-8923, 2020 Apr 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-32292975
4.
Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces.
J Chem Phys
; 152(21): 214304, 2020 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32505139
5.
Sampling reactive regions in phase space by following the minimum dynamic path.
J Chem Phys
; 150(7): 074107, 2019 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30795657
6.
Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations.
J Chem Phys
; 151(10): 104301, 2019 Sep 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31521066
7.
Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation.
J Chem Phys
; 150(21): 211101, 2019 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-31176351
8.
Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N.
PLoS Comput Biol
; 13(3): e1005450, 2017 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-28358830
9.
A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information.
J Chem Phys
; 148(24): 241708, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960298
10.
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces.
J Chem Inf Model
; 57(8): 1923-1931, 2017 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28666387
11.
Quantum and quasiclassical trajectory studies of rotational relaxation in Ar-N2+ collisions.
Phys Chem Chem Phys
; 19(41): 27945-27951, 2017 Oct 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29038798
12.
Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.
J Chem Phys
; 147(16): 161712, 2017 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29096479
13.
HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation.
Phys Chem Chem Phys
; 18(9): 6780-8, 2016 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26878435
14.
Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment.
J Chem Phys
; 144(22): 224307, 2016 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27306007
15.
Tuning Helical Chirality in Polycyclic Ladder Systems.
Chemistry
; 21(50): 18156-67, 2015 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26537024
16.
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.
Sci Adv
; 10(14): eadn4397, 2024 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38579003
17.
Accurate global machine learning force fields for molecules with hundreds of atoms.
Sci Adv
; 9(2): eadf0873, 2023 Jan 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36630510
18.
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies.
J Chem Theory Comput
; 17(8): 4769-4785, 2021 Aug 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34288675
19.
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects.
Nat Commun
; 12(1): 7273, 2021 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34907176
20.
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges.
J Chem Theory Comput
; 15(6): 3678-3693, 2019 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31042390