Detalhe da pesquisa
1.
Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy.
J Phys Chem A
; 126(25): 3976-3986, 2022 Jun 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35727075
2.
Generating transition states of isomerization reactions with deep learning.
Phys Chem Chem Phys
; 22(41): 23618-23626, 2020 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33112304
3.
ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents.
J Phys Chem B
; 127(47): 10151-10170, 2023 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37966798
4.
High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions.
Sci Data
; 9(1): 417, 2022 07 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-35851390
5.
Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry.
Sci Data
; 7(1): 137, 2020 May 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-32385318
6.
Deep Learning of Activation Energies.
J Phys Chem Lett
; 11(8): 2992-2997, 2020 Apr 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-32216310
7.
Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors.
Chem Sci
; 12(6): 2198-2208, 2020 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34163985
8.
Recrystallization improves the mechanical properties of sintered electrospun polycaprolactone.
J Mech Behav Biomed Mater
; 30: 150-8, 2014 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-24295966