Literature DB >> 17902894

A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations.

Axel D Becke1, Erin R Johnson.   

Abstract

In previous work we have introduced exact-exchange-based density-functional models of dynamical, nondynamical, and dispersion correlations. We have not yet, however, been able to combine these models into a single energy functional. The problem is that interaction curves in van der Waals complexes are too repulsive. A simple solution is proposed in the present work resulting in an exact-exchange-based energy functional for all chemical interactions, from the weakest (dispersion) to the strongest (molecular bonds).

Entities:  

Year:  2007        PMID: 17902894     DOI: 10.1063/1.2768530

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  13 in total

1.  Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method.

Authors:  Emil Proynov; Yihan Shao; Jing Kong
Journal:  Chem Phys Lett       Date:  2010-06-25       Impact factor: 2.328

2.  Parameterization of a B3LYP specific correction for non-covalent interactions and basis set superposition error on a gigantic dataset of CCSD(T) quality non-covalent interaction energies.

Authors:  Severin T Schneebeli; Arteum D Bochevarov; Richard A Friesner
Journal:  J Chem Theory Comput       Date:  2011-03-08       Impact factor: 6.006

3.  Intrinsic Free Energy of the Conformational Transition of the KcsA Signature Peptide from Conducting to Nonconducting State.

Authors:  Ilja V Khavrutskii; Mikolai Fajer; J Andrew McCammon
Journal:  J Chem Theory Comput       Date:  2008-09-09       Impact factor: 6.006

Review 4.  Range separation and local hybridization in density functional theory.

Authors:  Thomas M Henderson; Benjamin G Janesko; Gustavo E Scuseria
Journal:  J Phys Chem A       Date:  2008-12-11       Impact factor: 2.781

5.  Simple Fully Nonlocal Density Functionals for Electronic Repulsion Energy.

Authors:  Stefan Vuckovic; Paola Gori-Giorgi
Journal:  J Phys Chem Lett       Date:  2017-06-09       Impact factor: 6.475

Review 6.  Quantum-Chemical Insights into the Self-Assembly of Carbon-Based Supramolecular Complexes.

Authors:  Joaquín Calbo; Juan Carlos Sancho-García; Enrique Ortí; Juan Aragó
Journal:  Molecules       Date:  2018-01-07       Impact factor: 4.411

7.  Molecular dynamics study of Zn(aβ) and Zn(aβ)2.

Authors:  Lurong Pan; James C Patterson
Journal:  PLoS One       Date:  2013-09-27       Impact factor: 3.240

8.  4-[(1-Benzyl-1H-1,2,3-triazol-4-yl)meth-oxy]benzene-1,2-dicarbo-nitrile: crystal structure, Hirshfeld surface analysis and energy-minimization calculations.

Authors:  Norzianah Shamsudin; Ai Ling Tan; David J Young; Mukesh M Jotani; A Otero-de-la-Roza; Edward R T Tiekink
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2016-03-31

9.  Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions.

Authors:  Martin A Blood-Forsythe; Thomas Markovich; Robert A DiStasio; Roberto Car; Alán Aspuru-Guzik
Journal:  Chem Sci       Date:  2015-10-27       Impact factor: 9.825

10.  PEPCONF, a diverse data set of peptide conformational energies.

Authors:  Viki Kumar Prasad; Alberto Otero-de-la-Roza; Gino A DiLabio
Journal:  Sci Data       Date:  2019-01-22       Impact factor: 6.444

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.