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1.
Structural Dynamics of the Bacillus subtilis MntR Transcription Factor Is Locked by Mn2+ Binding.
Int J Mol Sci
; 24(2)2023 Jan 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-36674477
2.
A Molecular-Wide and Electron Density-Based Approach in Exploring Chemical Reactivity and Explicit Dimethyl Sulfoxide (DMSO) Solvent Molecule Effects in the Proline Catalyzed Aldol Reaction.
Molecules
; 27(3)2022 Jan 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-35164227
3.
Coordination Sites for Sodium and Potassium Ions in Nucleophilic Adeninate Contact ion-Pairs: A Molecular-Wide and Electron Density-Based (MOWED) Perspective.
Molecules
; 27(18)2022 Sep 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-36144844
4.
The CH···HC interaction in biphenyl is a delocalized, molecular-wide and entirely non-classical interaction: Results from FALDI analysis.
J Comput Chem
; 42(10): 706-718, 2021 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-33565106
5.
A REP-FAMSEC Method as a Tool in Explaining Reaction Mechanisms: A Nucleophilic Substitution of 2-Phenylquinoxaline as a DFT Case Study.
Molecules
; 26(6)2021 Mar 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-33809294
6.
Characterization of bonding modes in metal complexes through electron density cross-sections.
J Comput Chem
; 41(32): 2695-2706, 2020 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32956494
7.
Origin of Hydrocarbons Stability from a Computational Perspective: A Case Study of Ortho-Xylene Isomers.
Chemphyschem
; 21(6): 494-502, 2020 03 17.
Artículo
en Inglés
| MEDLINE | ID: mdl-31990431
8.
Molecular Orbitals Support Energy-Stabilizing "Bonding" Nature of Bader's Bond Paths.
J Phys Chem A
; 124(27): 5523-5533, 2020 Jul 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-32520541
9.
Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions.
Phys Chem Chem Phys
; 21(20): 10244-10260, 2019 May 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-30855627
10.
A reaction energy profile and fragment attributed molecular system energy change (FAMSEC)-based protocol designed to uncover reaction mechanisms: a case study of the proline-catalysed aldol reaction.
Phys Chem Chem Phys
; 21(30): 16694-16705, 2019 Aug 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-31321390
11.
Quantifying individual (anti)bonding molecular orbitals' contributions to chemical bonding.
Phys Chem Chem Phys
; 21(37): 20988-20998, 2019 Oct 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-31528893
12.
Exact and exclusive electron localization indices within QTAIM atomic basins.
J Comput Chem
; 39(20): 1517-1530, 2018 Jul 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-29635755
13.
FALDI-based criterion for and the origin of an electron density bridge with an associated (3,-1) critical point on Bader's molecular graph.
J Comput Chem
; 39(27): 2283-2299, 2018 10 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-30318597
14.
FALDI-based decomposition of an atomic interaction line leads to 3D representation of the multicenter nature of interactions.
J Comput Chem
; 39(16): 973-985, 2018 Jun 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-29399814
15.
Toward deformation densities for intramolecular interactions without radical reference states using the fragment, atom, localized, delocalized, and interatomic (FALDI) charge density decomposition scheme.
J Comput Chem
; 38(13): 981-997, 2017 05 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-28253426
16.
Gold(I) Hydrides as Proton Acceptors in Dihydrogen Bond Formation.
Chemphyschem
; 18(16): 2288-2294, 2017 Aug 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-28544420
17.
Reliability of interacting quantum atoms (IQA) data computed from post-HF densities: impact of the approximation used.
Phys Chem Chem Phys
; 19(25): 16375-16386, 2017 Jun 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-28616950
18.
Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the Be(II) complexes of nitrilotriacetic acid and nitrilotri-3-propionic acid.
J Comput Chem
; 37(15): 1373-87, 2016 06 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-26993356
19.
On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes.
J Comput Chem
; 37(32): 2783-2798, 2016 12 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-27730662
20.
Physical nature of interactions in Zn(II) complexes with 2,2'-bipyridyl: quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies.
J Phys Chem A
; 118(3): 623-37, 2014 Jan 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-24377828