Detalhe da pesquisa
1.
DFRscore: Deep Learning-Based Scoring of Synthetic Complexity with Drug-Focused Retrosynthetic Analysis for High-Throughput Virtual Screening.
J Chem Inf Model
; 64(7): 2432-2444, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37651152
2.
Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery.
J Chem Inf Model
; 64(3): 677-689, 2024 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38270063
3.
Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory.
J Phys Chem A
; 127(17): 3883-3893, 2023 May 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37094552
4.
Circularly Polarized Light Can Override and Amplify Asymmetry in Supramolecular Helices.
J Am Chem Soc
; 144(6): 2657-2666, 2022 02 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-35112850
5.
Neural network-based pseudopotential: development of a transferable local pseudopotential.
Phys Chem Chem Phys
; 24(34): 20094-20103, 2022 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35979874
6.
Morphology Transformation of Foldamer Assemblies Triggered by Single Oxygen Atom on Critical Residue Switch.
Small
; 17(36): e2102525, 2021 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34310034
7.
Molecular Generative Model Based on an Adversarially Regularized Autoencoder.
J Chem Inf Model
; 60(1): 29-36, 2020 01 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-31820983
8.
Graph theory-based reaction pathway searches and DFT calculations for the mechanism studies of free radical-initiated peptide sequencing mass spectrometry (FRIPS MS): a model gas-phase reaction of GGR tri-peptide.
Phys Chem Chem Phys
; 22(9): 5057-5069, 2020 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32073000
9.
Holistic Approach to the Mechanism Study of Thermal Degradation of Organic Light-Emitting Diode Materials.
J Phys Chem A
; 124(46): 9589-9596, 2020 Nov 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-33170694
10.
ACE-Molecule: An open-source real-space quantum chemistry package.
J Chem Phys
; 152(12): 124110, 2020 Mar 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-32241122
11.
Homochiral Supramolecular Thin Film from Self-Assembly of Achiral Triarylamine Molecules by Circularly Polarized Light.
Molecules
; 25(2)2020 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31963685
12.
Predicting Drug-Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation.
J Chem Inf Model
; 59(9): 3981-3988, 2019 09 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31443612
13.
Performance of ACE-Reaction on 26 Organic Reactions for Fully Automated Reaction Network Construction and Microkinetic Analysis.
J Phys Chem A
; 123(22): 4796-4805, 2019 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31074624
14.
Feasibility of Activation Energy Prediction of Gas-Phase Reactions by Machine Learning.
Chemistry
; 24(47): 12354-12358, 2018 Aug 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-29473970
15.
Fragment-orbital tunneling currents and electronic couplings for analysis of molecular charge-transfer systems.
Phys Chem Chem Phys
; 20(14): 9146-9156, 2018 Apr 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-29560997
16.
Efficient structural elucidation of microhydrated biomolecules through the interrogation of hydrogen bond networks.
Phys Chem Chem Phys
; 20(12): 8185-8191, 2018 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29521390
17.
Effects of the locality of a potential derived from hybrid density functionals on Kohn-Sham orbitals and excited states.
Phys Chem Chem Phys
; 19(15): 10177-10186, 2017 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-28374031
18.
Performance of heterogeneous computing with graphics processing unit and many integrated core for hartree potential calculations on a numerical grid.
J Comput Chem
; 37(24): 2193-201, 2016 09 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27431905
19.
Outstanding performance of configuration interaction singles and doubles using exact exchange Kohn-Sham orbitals in real-space numerical grid method.
J Chem Phys
; 145(22): 224309, 2016 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27984905
20.
Supersampling method for efficient grid-based electronic structure calculations.
J Chem Phys
; 144(9): 094101, 2016 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-26957151