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.
High-Order Quantum-Mechanical Analysis of Hydrogen Bonding in Hachimoji and Natural DNA Base Pairs.
J Chem Inf Model
; 63(10): 3150-3157, 2023 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-37125692
3.
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
4.
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
5.
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
6.
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
7.
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
8.
The proto-Nucleic Acid Builder: a software tool for constructing nucleic acid analogs.
Nucleic Acids Res
; 49(1): 79-89, 2021 01 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-33300028
9.
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
10.
Implementation of symmetry-adapted perturbation theory based on density functional theory and using hybrid exchange-correlation kernels for dispersion terms.
J Chem Phys
; 157(2): 024801, 2022 Jul 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35840394
11.
The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.
J Chem Phys
; 156(19): 194306, 2022 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35597646
12.
Tuning DNA Supramolecular Polymers by the Addition of Small, Functionalized Nucleobase Mimics.
J Am Chem Soc
; 143(47): 19824-19833, 2021 12 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34783562
13.
X-ray Fiber Diffraction and Computational Analyses of Stacked Hexads in Supramolecular Polymers: Insight into Self-Assembly in Water by Prospective Prebiotic Nucleobases.
J Am Chem Soc
; 143(16): 6079-6094, 2021 04 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33852800
14.
Noncovalent Helicene Structure between Nucleic Acids and Cyanuric Acid.
Chemistry
; 27(12): 4043-4052, 2021 Feb 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-33174300
15.
Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.
J Chem Inf Model
; 61(1): 115-122, 2021 01 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33326247
16.
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
17.
CLIFF: A component-based, machine-learned, intermolecular force field.
J Chem Phys
; 154(18): 184110, 2021 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241025
18.
Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.
J Chem Phys
; 154(23): 234107, 2021 Jun 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34241276
19.
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
20.
Techniques for high-performance construction of Fock matrices.
J Chem Phys
; 152(2): 024122, 2020 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31941289