Detalhe da pesquisa
1.
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information.
J Chem Inf Model
; 64(7): 2331-2344, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37642660
2.
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations.
J Chem Phys
; 159(7)2023 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37581418
3.
Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory.
Phys Rev Lett
; 129(5): 056001, 2022 Jul 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-35960558
4.
Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.
J Comput Aided Mol Des
; 35(4): 557-586, 2021 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33034008
5.
AENET-LAMMPS and AENET-TINKER: Interfaces for accurate and efficient molecular dynamics simulations with machine learning potentials.
J Chem Phys
; 155(7): 074801, 2021 Aug 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34418919
6.
Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.
Molecules
; 26(22)2021 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34834051
7.
How van der Waals interactions determine the unique properties of water.
Proc Natl Acad Sci U S A
; 113(30): 8368-73, 2016 07 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-27402761
8.
Nanostructured Ir-supported on Ti4O7 as a cost-effective anode for proton exchange membrane (PEM) electrolyzers.
Phys Chem Chem Phys
; 18(6): 4487-95, 2016 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26791108
9.
Representing the potential-energy surface of protonated water clusters by high-dimensional neural network potentials.
Phys Chem Chem Phys
; 17(13): 8356-71, 2015 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25436835
10.
A density-functional theory-based neural network potential for water clusters including van der Waals corrections.
J Phys Chem A
; 117(32): 7356-66, 2013 Aug 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-23557541
11.
Novel Pyrrolidinium-Functionalized Styrene-b-ethylene-b-butylene-b-styrene Copolymer Based Anion Exchange Membrane with Flexible Spacers for Water Electrolysis.
Membranes (Basel)
; 13(3)2023 Mar 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36984715
12.
Magnesium Anode Protection by an Organic Artificial Solid Electrolyte Interphase for Magnesium-Sulfur Batteries.
ACS Appl Mater Interfaces
; 15(27): 33013-33027, 2023 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37389477
13.
A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges.
J Chem Phys
; 136(6): 064103, 2012 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-22360165
14.
Towards Replacing Titanium with Copper in the Bipolar Plates for Proton Exchange Membrane Water Electrolysis.
Materials (Basel)
; 15(5)2022 Feb 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-35268859
15.
Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments.
J Phys Chem Lett
; 11(18): 7559-7568, 2020 Sep 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-32808797
16.
Parallel Multistream Training of High-Dimensional Neural Network Potentials.
J Chem Theory Comput
; 15(5): 3075-3092, 2019 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30995035
17.
Hiding in the Crowd: Spectral Signatures of Overcoordinated Hydrogen-Bond Environments.
J Phys Chem Lett
; 10(20): 6067-6073, 2019 Oct 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31549833
18.
Density anomaly of water at negative pressures from first principles.
J Phys Condens Matter
; 30(25): 254005, 2018 06 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-29762140
19.
The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.
J Phys Chem Lett
; 9(4): 851-857, 2018 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29394069
20.
Quantitative in Situ Analysis of Ionomer Structure in Fuel Cell Catalytic Layers.
ACS Appl Mater Interfaces
; 8(40): 27044-27054, 2016 Oct 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-27662413