Detalhe da pesquisa
1.
MC-QTAIM analysis reveals an exotic bond in coherently quantum superposed malonaldehyde.
Phys Chem Chem Phys
; 25(7): 5718-5730, 2023 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36744327
2.
On the nature of the two-positron bond: evidence for a novel bond type.
Phys Chem Chem Phys
; 25(43): 29531-29547, 2023 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37905569
3.
Two-component density functional theory for muonic molecules: Inclusion of the electron-positive muon correlation functional.
J Chem Phys
; 156(4): 044104, 2022 Jan 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-35105058
4.
Nine questions on energy decomposition analysis.
J Comput Chem
; 40(26): 2248-2283, 2019 10 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31251411
5.
On the Nature of the Positronic Bond.
Chemphyschem
; 20(6): 831-837, 2019 03 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-30734993
6.
Why Bond Critical Points Are Not "Bond" Critical Points.
Chemistry
; 24(21): 5401-5405, 2018 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-29283195
7.
Developing effective electronic-only coupled-cluster and Møller-Plesset perturbation theories for the muonic molecules.
Phys Chem Chem Phys
; 20(24): 16749-16760, 2018 Jun 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-29881845
8.
Effective electronic-only Kohn-Sham equations for the muonic molecules.
Phys Chem Chem Phys
; 20(13): 8802-8811, 2018 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29542771
9.
Toward a muon-specific electronic structure theory: effective electronic Hartree-Fock equations for muonic molecules.
Phys Chem Chem Phys
; 20(6): 4466-4477, 2018 Feb 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29372727
10.
Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.
J Chem Phys
; 146(15): 154106, 2017 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-28433028
11.
Muon-Substituted Malonaldehyde: Transforming a Transition State into a Stable Structure by Isotope Substitution.
Chemistry
; 22(7): 2525-31, 2016 Feb 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-26749489
12.
To What Extent are "Atoms in Molecules" Structures of Hydrocarbons Reproducible from the Promolecule Electron Densities?
Chemistry
; 22(14): 5003-9, 2016 Mar 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-26914604
13.
Seeking Extremes in Molecular Design: To What Extent May Two "Non-Bonded" Hydrogen Atoms be Squeezed in a Hydrocarbon?
Chemphyschem
; 17(1): 51-4, 2016 Jan 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-26612061
14.
Extending the Domain-Averaged Exchange-Correlation Energies Within the Context of the MC-QTAIM: Tracing Subtle Variations Induced by Isotope Substitution.
Chemphyschem
; 17(23): 3875-3880, 2016 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-27778433
15.
Tracing the Fingerprint of Chemical Bonds within the Electron Densities of Hydrocarbons: A Comparative Analysis of the Optimized and the Promolecule Densities.
Chemphyschem
; 17(20): 3260-3268, 2016 Oct 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-27531565
16.
Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure.
Phys Chem Chem Phys
; 17(1): 245-55, 2015 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-25388361
17.
Where to place the positive muon in the Periodic Table?
Phys Chem Chem Phys
; 17(10): 7023-37, 2015 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25684734
18.
Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths.
Chemistry
; 20(32): 10140-52, 2014 Aug 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-24990224
19.
Deciphering the "chemical" nature of the exotic isotopes of hydrogen by the MC-QTAIM analysis: the positively charged muon and the muonic helium as new members of the periodic table.
Phys Chem Chem Phys
; 16(14): 6602-13, 2014 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-24569859
20.
A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings.
J Comput Chem
; 32(11): 2422-31, 2011 Aug.
Artigo
em Inglês
| MEDLINE | ID: mdl-21598277