Detalhe da pesquisa
1.
Exchange-correlation effects in interatomic energies for pure density functionals and their application to the molecular energy prediction.
J Comput Chem
; 2024 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38847367
2.
Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns.
J Comput Chem
; 45(20): 1716-1726, 2024 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-38580454
3.
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
4.
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
5.
Metalloenzyme-Mediated Thiol-Yne Addition Towards Photoisomerizable Fluorescent Dyes.
Chemistry
; 28(62): e202202180, 2022 Nov 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35861353
6.
Polarisation of Electron Density and Electronic Effects: Revisiting the Carbon-Halogen Bonds.
Molecules
; 26(20)2021 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-34684795
7.
Characterization of ß-turns by electronic circular dichroism spectroscopy: a coupled molecular dynamics and time-dependent density functional theory computational study.
Phys Chem Chem Phys
; 22(3): 1611-1623, 2020 Jan 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31894790
8.
Electrophilicity Indices and Halogen Bonds: Some New Alternatives to the Molecular Electrostatic Potential.
J Phys Chem A
; 124(10): 2090-2101, 2020 Mar 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-32115952
9.
Nine questions on energy decomposition analysis.
J Comput Chem
; 40(26): 2248-2283, 2019 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31251411
10.
Rational design of novel fluorescent analogues of cholesterol: a "step-by-step" computational study.
Phys Chem Chem Phys
; 21(28): 15487-15503, 2019 Jul 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31259332
11.
A Unique (3+2) Annulation Reaction between Meldrum's Acid and Nitrones: Mechanistic Insight by ESI-IMS-MS and DFT Studies.
Chemistry
; 24(16): 4086-4093, 2018 Mar 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29297600
12.
Revisiting absorption and electronic circular dichroism spectra of cholesterol in solution: a joint experimental and theoretical study.
Phys Chem Chem Phys
; 20(7): 5274-5284, 2018 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-29405212
13.
Decomposition of Møller-Plesset Energies within the Quantum Theory of Atoms-in-Molecules.
J Phys Chem A
; 122(38): 7748-7756, 2018 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-30207724
14.
On Atoms-in-Molecules Energies from Kohn-Sham Calculations.
Chemphyschem
; 18(19): 2675-2687, 2017 Oct 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-28675569
15.
On the importance of intramolecular hydrogen bond cooperativity in d-glucose - an NMR and QTAIM approach.
Magn Reson Chem
; 55(10): 893-901, 2017 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-28432857
16.
Towards the first theoretical scale of the trans effect in octahedral complexes.
Phys Chem Chem Phys
; 18(2): 982-90, 2016 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26662022
17.
Association of symmetrical alkane diols with pyridine: DFT/GIAO calculation of 1 H NMR chemical shifts.
Magn Reson Chem
; 54(10): 805-814, 2016 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-27247256
18.
Quantifying electro/nucleophilicity by partitioning the dual descriptor.
J Comput Chem
; 36(9): 649-59, 2015 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-25649932
19.
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.
Phys Chem Chem Phys
; 17(27): 17797-808, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26089126
20.
Metal-free decarboxylative hetero-DielsAlder synthesis of 3-hydroxypyridines: a rapid access to N-fused bicyclic hydroxypiperidine scaffolds.
J Org Chem
; 79(3): 1303-19, 2014 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-24428526