Detalhe da pesquisa
1.
Calculation of the ELF in the excited state with single-determinant methods.
J Chem Phys
; 158(17)2023 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37125705
2.
Partition of the electronic energy of the PM7 method via the interacting quantum atoms approach.
Phys Chem Chem Phys
; 24(32): 19521-19530, 2022 Aug 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-35938407
3.
NNAIMQ: A neural network model for predicting QTAIM charges.
J Chem Phys
; 156(1): 014112, 2022 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34998318
4.
A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives.
Molecules
; 27(18)2022 Sep 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-36144774
5.
Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture*.
Chemphyschem
; 22(8): 775-787, 2021 Apr 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-33497008
6.
Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions.
Chemphyschem
; 22(19): 1976-1988, 2021 Oct 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-34293240
7.
Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning.
J Phys Chem A
; 125(18): 4013-4025, 2021 May 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-33909423
8.
On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds.
Molecules
; 26(14)2021 Jul 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34299473
9.
Laplacian of the Hamiltonian Kinetic Energy Density as an Indicator of Binding and Weak Interactions.
Chemphyschem
; 21(3): 194-203, 2020 02 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31602748
10.
Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination.
Inorg Chem
; 59(13): 8667-8677, 2020 Jul 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32551606
11.
On Electrostatics, Covalency, and Chemical Dashes: Physical Interactions versus Chemical Bonds.
Chemistry
; 25(1): 309-314, 2019 Jan 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30264915
12.
Exotic Bonding Regimes Uncovered in Excited States.
Chemistry
; 25(52): 12169-12179, 2019 Sep 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-31310392
13.
Chemical Bonding from the Statistics of the Electron Distribution.
Chemphyschem
; 20(21): 2722-2741, 2019 11 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31270916
14.
Tetrel Interactions from an Interacting Quantum Atoms Perspective.
Molecules
; 24(12)2019 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31212835
15.
Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools.
J Phys Chem A
; 122(3): 849-858, 2018 Jan 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-29266947
16.
An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
Phys Chem Chem Phys
; 19(3): 1790-1797, 2017 Jan 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-28044163
17.
Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities.
J Comput Chem
; 37(19): 1753-65, 2016 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-27237084
18.
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT).
Phys Chem Chem Phys
; 18(31): 20986-1000, 2016 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-26804126
19.
The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective.
Phys Chem Chem Phys
; 18(38): 26383-90, 2016 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27435637
20.
Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde.
Phys Chem Chem Phys
; 19(1): 97-107, 2016 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-27722301