Results 131 to 140 of about 2,837 (184)

Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses. [PDF]

Sci Rep
Ghazwani M, Hani U.
europepmc   +1 more source

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon-Carbon Bonds. [PDF]

Molecules
Bonesana-Espinoza A, Guevara-Vela JM, Francisco E, Rocha-Rinza T, Pendás ÁM.   +4 more
europepmc   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +1 more source

Inhibition Mechanism and Target Reassessment of Potent Piperaquine Analogs: Evidence for <i>Pf</i>LDH over <i>Pf</i>DHODH. [PDF]

ACS Omega
Thomas TV, Thakur A, Kumar SA, Krishnan A.   +3 more
europepmc   +1 more source

Unveiling the reaction mechanism and the regioselectivity of Diels-Alder cycloadditions between 2-methoxy-3-thiophenylbutadiene and methyl vinyl ketone using topological tools. [PDF]

RSC Adv
Chellegui M, Mohammed Salih SA, Benhamed L, Mohammad-Salimd HA, Ben Ahmed A.   +4 more
europepmc   +1 more source

Silapropofol: Carbon-Silicon Isosterism in a Key Anesthetic Scaffold. [PDF]

ACS Omega
Koschabek S, Kleemiss F, Espinosa-Jalapa NA, Bauer JO.   +3 more
europepmc   +1 more source

Zinc Metallacarborane Chemistry. [PDF]

Inorg Chem
Flanagan KR, Johnson CL, Goodall JC, McMullin CL, Johnson AL.   +4 more
europepmc   +1 more source

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On bond-critical points in QTAIM and weak interactions

Journal of Molecular Modeling, 2018
Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf relationship, which defines the numbers of critical points of different types in a scalar field.
Timothy Clark, Christian R Wick, Clark Timothy   +2 more
exaly   +3 more sources

Effects from Basis Sets and Levels of Calculations on the Nature of Interactions Predicted by QTAIM Dual Functional Analysis with QTAIM Functions

ChemistrySelect, 2019
Abstract Investigations concerning the nature of interactions must be considered an issue of primary importance in the chemical sciences. The dynamic and static natures of interactions were recently proposed based on the quantum theory of atoms in molecules dual functional analysis (QTAIM‐DFA).
Satoko Hayashi, Waro Nakanishi
exaly   +2 more sources

Theory developments and applications of next-generation QTAIM (NG-QTAIM)

2023
Steven Robert Kirk, Samantha Jenkins, Tianlv Xu   +2 more
exaly   +2 more sources