Detalhe da pesquisa
1.
Insights into Hildebrand Solubility Parameters - Contributions from Cohesive Energies or Electrophilicity Densities?
Chemphyschem
; 25(1): e202300566, 2024 Jan 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-37883736
2.
Flexible Ansatz for N-Body Perturbation Theory.
J Phys Chem A
; 128(17): 3458-3467, 2024 May 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-38651558
3.
Coupled cluster-inspired geminal wavefunctions.
J Chem Phys
; 160(14)2024 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-38597308
4.
Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry.
J Comput Chem
; 44(5): 697-709, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36440947
5.
Can we predict ambident regioselectivity using the chemical hardness?
Phys Chem Chem Phys
; 25(19): 13611-13622, 2023 May 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37144347
6.
Sampling and Mapping Chemical Space with Extended Similarity Indices.
Molecules
; 28(17)2023 Aug 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-37687162
7.
Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices.
J Chem Inf Model
; 62(14): 3415-3425, 2022 07 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35834424
8.
Diversity and Chemical Library Networks of Large Data Sets.
J Chem Inf Model
; 62(9): 2186-2201, 2022 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34723537
9.
Extended continuous similarity indices: theory and application for QSAR descriptor selection.
J Comput Aided Mol Des
; 36(3): 157-173, 2022 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35288838
10.
Electronic properties of amino acids and nucleobases: similarity classes and pairing principles from chemical reactivity indices.
Phys Chem Chem Phys
; 24(37): 22477-22486, 2022 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-36106477
11.
Combination of explainable machine learning and conceptual density functional theory: applications for the study of key solvation mechanisms.
Phys Chem Chem Phys
; 24(46): 28314-28324, 2022 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-36383178
12.
Charge transfer at finite temperature: The "|Δµ| big is good" principle.
J Chem Phys
; 157(15): 156101, 2022 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36272807
13.
Improving the analysis of biological ensembles through extended similarity measures.
Phys Chem Chem Phys
; 24(1): 444-451, 2021 Dec 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-34897334
14.
Machine learning models for classification tasks related to drug safety.
Mol Divers
; 25(3): 1409-1424, 2021 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-34110577
15.
Theoretical Insights into Specific Ion Effects and Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.
Chemphyschem
; 21(23): 2605-2617, 2020 12 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-32975891
16.
Artificial neural networks for the prediction of solvation energies based on experimental and computational data.
Phys Chem Chem Phys
; 22(42): 24359-24364, 2020 Nov 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33084665
17.
Note: Maximum hardness and minimum electrophilicity principles.
J Chem Phys
; 148(19): 196101, 2018 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-30307236
18.
Chemical hardness: Temperature dependent definitions and reactivity principles.
J Chem Phys
; 149(12): 124110, 2018 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30278682
19.
Thermodynamic electrophilicity.
J Chem Phys
; 146(21): 214113, 2017 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28595401
20.
Finite temperature grand canonical ensemble study of the minimum electrophilicity principle.
J Chem Phys
; 147(12): 124103, 2017 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28964021