Literature DB >> 6595675

Transcription of ground-state density-functional theory into a local thermodynamics.

S K Ghosh, M Berkowitz, R G Parr.   

Abstract

The concepts of local temperature, local entropy, and local free energy density are introduced within the framework of the ground-state density-functional theory of many-electron systems, and a complete local thermodynamic picture is then developed. A view emerges of the electron cloud, as analogous to a classical inhomogeneous fluid moving under gradients of temperature, pressure, and an effective potential, described by a locally Maxwellian distribution.

Mesh:

Year:  1984        PMID: 6595675      PMCID: PMC392287          DOI: 10.1073/pnas.81.24.8028

Source DB:  PubMed          Journal:  Proc Natl Acad Sci U S A        ISSN: 0027-8424            Impact factor:   11.205


  12 in total

Review 1.  Average local ionization energy: A review.

Authors:  Peter Politzer; Jane S Murray; Felipe A Bulat
Journal:  J Mol Model       Date:  2010-04-22       Impact factor: 1.810

2.  Role of electronic kinetic energy and resultant gradient information in chemical reactivity.

Authors:  Roman F Nalewajski
Journal:  J Mol Model       Date:  2019-08-16       Impact factor: 1.810

3.  Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory.

Authors:  Ying Huang; Chunying Rong; Ruiqin Zhang; Shubin Liu
Journal:  J Mol Model       Date:  2016-12-08       Impact factor: 1.810

4.  The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.

Authors:  Paul W Ayers
Journal:  J Mol Model       Date:  2012-10-20       Impact factor: 1.810

5.  Revisiting the trapping of noble gases (He-Kr) by the triatomic H3+ and Li3+ species: a density functional reactivity theory study.

Authors:  Xin He; Chunna Guo; Meng Li; Shujing Zhong; Xinjie Wan; Chunying Rong; Pratim K Chattaraj; Dongbo Zhao
Journal:  J Mol Model       Date:  2022-04-19       Impact factor: 1.810

6.  Isolation and characterization of new secondary metabolites from Asphodelus microcarpus.

Authors:  Mohammed M Ghoneim; Khaled M Elokely; Atef A El-Hela; Abd Elsalam I Mohammad; Melissa Jacob; Stephen J Cutler; Robert J Doerksen; Samir A Ross
Journal:  Med Chem Res       Date:  2014-02-11       Impact factor: 1.965

Review 7.  Conceptual density functional theory based electronic structure principles.

Authors:  Debdutta Chakraborty; Pratim Kumar Chattaraj
Journal:  Chem Sci       Date:  2021-03-31       Impact factor: 9.825

8.  On the electrophilic character of molecules through its relation with electronegativity and chemical hardness.

Authors:  Nazmul Islam; Dulal C Ghosh
Journal:  Int J Mol Sci       Date:  2012-02-17       Impact factor: 6.208

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

Authors:  Meng Li; Xin He; Bin Wang; Dongbo Zhao; Chunying Rong; Pratim K Chattaraj; Shubin Liu
Journal:  Front Chem       Date:  2020-07-03       Impact factor: 5.221

10.  Kinetic-Energy Density-Functional Theory on a Lattice.

Authors:  Iris Theophilou; Florian Buchholz; F G Eich; Michael Ruggenthaler; Angel Rubio
Journal:  J Chem Theory Comput       Date:  2018-07-19       Impact factor: 6.006

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