Results 41 to 50 of about 11,211,103 (281)

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Frontiers in Chemistry, 2022
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +1 more source

Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2020
[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
doaj   +1 more source

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

Molecules, 2020
A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

Frontiers in Chemistry, 2020
Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others.
Meng Li, Xin He, Bin Wang, Dongbo Zhao, Chunying Rong, Pratim K. Chattaraj, Shubin Liu   +6 more
doaj   +1 more source

Quantum Chemical GA-MLR, Cluster Model, and Conceptual DFT Descriptors Studies on the Binding Interaction of Estrogen Receptor Alpha with Endocrine Disrupting Chemicals

Crystals, 2023
In the present study, the predication of the binding affinity (log RBA) of estrogen receptor alpha with three categories of environmental endocrine disrupting chemicals (EDCs), namely, PCB, phenol, and DDT, is performed by the quantum chemical genetic ...
Shu-Chun Chi, Hsing-Cheng Hsi, Chia-Ming Chang   +2 more
doaj   +1 more source

Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory [PDF]

, 2021
The dipole moment is the molecular property that most directly indicates molecular polarity. The accuracy of computed dipole moments depends strongly on the quality of the calculated electron density, and the breakdown of single-reference methods for ...
Donald, Truhlar, Laura, Gagliardi, Aleksandr, Lykhin   +2 more
core   +1 more source

Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]

, 2010
We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER, Langwallner, Bernhard, BERNHARD LANGWALLNER, ENDRE SÜLI, Sueli, E, Ortner, Christoph, Ortner, C, Langwallner, B, Süli, Endre   +8 more
core   +1 more source

Multi-Configuration Calculation of Ionization Potential Depression

Plasma, 2022
The modelling of ionization potential depression in warm and hot dense plasmas constitutes a real theoretical challenge due to ionic coupling and electron degeneracy effects.
Jean-Christophe Pain
doaj   +1 more source

An account of noncovalent interactions in homoleptic palladium(II) and platinum(II) complexes within the DFT framework: A correlation between geometries, energy components of symmetry-adapted perturbation theory and NCI descriptors

Heliyon, 2022
The present work addresses the underlying nature of weak noncovalent interactions (NCIs) in the self-assembled dimers of two square planar palladium(II) and platinum(II) complexes trans-[Pd(Hida)2] (1) and trans-[Pt(Hida)2] (2) (Hida = monoprotonated ...
Jishnunil Chakraborty
doaj   +1 more source

Consistent Improvement on Both Exchange and Correlation within Hybrid Multiconfiguration Pair-density Functional Theory: tB4LYP [PDF]

, 2023
The great success of hybrid density functional approximations, e.g.~B3LYP and PBE0, is demonstrated by their substantial improvements over their parent methods, i.e.~the Hartree-Fock approximation and the generalized gradient approximation.
Rulin, Feng, Igor Ying, Zhang, Xin, Xu
core   +2 more sources