Results 11 to 20 of about 11,211,103 (281)

Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges [PDF]

The Journal of Chemical Physics, 2022
The charge stabilization method has often been used before for obtaining energies of temporary anions. Herein, we combine this method for the first time with conceptual density functional theory (DFT) and quantum theory of atoms in molecules by extending it to the study of nuclear Fukui functions, atom-condensed electronic Fukui functions, and bond ...
Charlotte Titeca, Frank De Proft, Thomas-C. Jagau   +2 more
openaire   +5 more sources

Information-Theoretic Perspectives on Chemical Problems: Recent Developments and Applications [PDF]

Entropy
Information-theoretic approach (ITA) has emerged as a powerful density-based framework for interpreting molecular structure, stability, and reactivity within density functional theory (DFT). By treating the electron density as a probability distribution,
Arpita Poddar, Pratim Kumar Chattaraj
doaj   +2 more sources

Reconsideration of chemical indices in conceptual density functional theory

Theoretical Chemistry Accounts, 2023
The chemical indices of conceptual density functional theory are examined from the view point of the fundamental precepts for the chemical indices, i.e., observability, universality and mathematical rigour, for the energy derivatives with respect to the number of electrons and external potential up to the third order.
Takao Tsuneda
exaly   +2 more sources

Molecular acidity: A quantitative conceptual density functional theory description. [PDF]

J Chem Phys, 2009
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa values of acids. In a recent paper [S. B. Liu and L. G. Pedersen, J. Phys. Chem.
Liu S, Schauer CK, Pedersen LG.
europepmc   +4 more sources

Conceptual density functional theory: status, prospects, issues

Theoretical Chemistry Accounts, 2020
This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the status, prospects, and issues of conceptual density functional theory (CDFT). After a short exposition on the history of CDFT, its fundamentals, philosophy, and successes are highlighted.
José L Gázquez, Shubin Liu, Alejandro Toro-Labbé   +2 more
exaly   +4 more sources

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

Accounts of Chemical Research, 2012
In an attempt to master the overwhelming amount of data on the properties of substances and their reactions, chemists scrutinize them for underlying common patterns. In modern times quantum mechanics (QM) has played a leading role in the understanding of chemical reactivity.
Alejandro Toro-Labbé, Pratim Kumar Chattaraj, Paul Geerlings   +2 more
exaly   +6 more sources

The electron-propagator approach to conceptual density-functional theory

Journal of Chemical Sciences, 2005
Both electron propagator theory and density-functional theory provide conceptually useful information about chemical reactivity and, most especially, charge transfer. This paper elucidates the qualitative and quantitative links between the two theories, with emphasis on how the reactivity indicators of conceptual density-functional theory can be ...
Paul Ayers, Junia Melin, J V Ortiz
exaly   +3 more sources

Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides [PDF]

ACS Omega, 2019
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +2 more sources

Bioaccumulative chemicals are either too hard or too soft: Conceptual density functional theory as a screening tool for emerging pollutants

Environment International
Conceptual density functional theory (CDFT) descriptors were computed to predict the environmental fate of approximately 6,000 widely used industrial chemicals.
Xiaolei Li, James S.M. Anderson, Karl J. Jobst   +2 more
doaj   +3 more sources

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach

Frontiers in Chemistry, 2021
This research presents the outcomes of a computational determination of the chemical reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae through the consideration of Computational Peptidology (CP), a protocol employed ...
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source