Detalhe da pesquisa
1.
FFLUX molecular simulations driven by atomic Gaussian process regression models.
J Comput Chem
; 45(15): 1235-1246, 2024 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38345165
2.
Determining the Factors accounting for Reaction Selectivity A Relative Energy Gradient - Interacting Quantum Atoms and Natural Bonding Orbitals Study.
Chemphyschem
; : e202400163, 2024 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-38747261
3.
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors.
J Chem Inf Model
; 64(8): 3059-3079, 2024 Apr 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-38498942
4.
Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms.
J Phys Chem A
; 128(22): 4561-4572, 2024 Jun 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-38805440
5.
Probing Non-Covalent Interactions through Molecular Balances: A REG-IQA Study.
Molecules
; 29(5)2024 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-38474554
6.
Aza-Michael Addition in Explicit Solvent: A Relative Energy Gradient-Interacting Quantum Atoms Study.
Chemphyschem
; 24(24): e202300529, 2023 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37728125
7.
How to Compute Atomistic Insight in DFT Clusters: The REG-IQA Approach.
J Chem Inf Model
; 63(14): 4312-4327, 2023 07 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37428724
8.
A combined BET and IQA-REG study of the activation energy of non-polar zw-type [3+2] cycloaddition reactions.
Phys Chem Chem Phys
; 25(15): 10853-10865, 2023 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-37013716
9.
Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants.
J Phys Chem A
; 127(2): 468-476, 2023 Jan 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-36608277
10.
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.
J Phys Chem A
; 127(7): 1702-1714, 2023 Feb 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-36756842
11.
Producing chemically accurate atomic Gaussian process regression models by active learning for molecular simulation.
J Comput Chem
; 43(31): 2084-2098, 2022 12 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-36165338
12.
Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia.
Chemphyschem
; 23(24): e202200455, 2022 12 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36044560
13.
Towards an atomistic understanding of polymorphism in molecular solids.
Phys Chem Chem Phys
; 24(18): 11278-11294, 2022 May 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35481948
14.
Flexible multipole moments in smooth particle mesh Ewald.
J Chem Phys
; 156(24): 244107, 2022 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35778107
15.
An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Analysis of the Anomeric Effect.
Molecules
; 27(15)2022 Aug 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-35956954
16.
On the many-body nature of intramolecular forces in FFLUX and its implications.
J Comput Chem
; 42(2): 107-116, 2021 01 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33107993
17.
Electrostatics Explains the Reverse Lewis Acidity of BH3 and Boron Trihalides: Infrared Intensities and a Relative Energy Gradient (REG) Analysis of IQA Energies.
J Phys Chem A
; 125(39): 8615-8625, 2021 Oct 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34549960
18.
Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values.
Molecules
; 26(4)2021 Feb 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-33671348
19.
A FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics.
J Comput Chem
; 41(7): 619-628, 2020 03 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-31747059
20.
Creating Gaussian process regression models for molecular simulations using adaptive sampling.
J Chem Phys
; 153(5): 054111, 2020 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-32770921