Detalhe da pesquisa
1.
Directional ΔG Neural Network (DrΔG-Net): A Modular Neural Network Approach to Binding Free Energy Prediction.
J Chem Inf Model
; 64(6): 1907-1918, 2024 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-38470995
2.
Assessment of three-body dispersion models against coupled-cluster benchmarks for crystalline benzene, carbon dioxide, and triazine.
J Chem Phys
; 158(9): 094110, 2023 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36889937
3.
Approximating large-basis coupled-cluster theory vibrational frequencies using focal-point approximations.
J Chem Phys
; 159(9)2023 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37655773
4.
Benchmarking two-body contributions to crystal lattice energies and a range-dependent assessment of approximate methods.
J Chem Phys
; 158(5): 054112, 2023 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-36754814
5.
Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion.
J Chem Phys
; 158(23)2023 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-37318167
6.
A quantitative assessment of deformation energy in intermolecular interactions: How important is it?
J Chem Phys
; 158(24)2023 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-37352421
7.
Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals.
J Chem Phys
; 157(8): 084503, 2022 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36050028
8.
Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles.
J Chem Phys
; 154(22): 224103, 2021 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241239
9.
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
J Chem Phys
; 155(20): 204801, 2021 Nov 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34852489
10.
AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.
J Chem Phys
; 153(4): 044112, 2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32752707
11.
Psi4 1.4: Open-source software for high-throughput quantum chemistry.
J Chem Phys
; 152(18): 184108, 2020 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32414239
12.
A quantum chemical interaction energy dataset for accurately modeling protein-ligand interactions.
Sci Data
; 10(1): 619, 2023 09 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37699937