Literature DB >> 28393445

Density Functional Theory: Not Quite the Right Answer for the Right Reason Yet.

Martin Korth1.   

Abstract

More insight or only more parameters? A recent claim that the development of new density functional theory (DFT) functionals is straying from the right path has sparked a lively discussion among theoretical chemists about the future of DFT.
© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  density functional theory; empirical parametrization; error analysis; functional development; physical insight

Year:  2017        PMID： 28393445     DOI： 10.1002/anie.201701894

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


  4 in total

1.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

2.  Doubly hybrid density functionals that correctly describe both density and energy for atoms.

Authors:  Neil Qiang Su; Zhenyu Zhu; Xin Xu
Journal:  Proc Natl Acad Sci U S A       Date:  2018-02-14       Impact factor: 11.205

3.  Persistent Digermenes with Acyl and α-Chlorosilyl Functionalities.

Authors:  Lukas Klemmer; Yvonne Kaiser; Volker Huch; Michael Zimmer; David Scheschkewitz
Journal:  Chemistry       Date:  2019-08-28       Impact factor: 5.236

Review 4.  Self-Healing Systems in Silicon Anodes for Li-Ion Batteries.

Authors:  Neslihan Yuca; Ilknur Kalafat; Emre Guney; Busra Cetin; Omer S Taskin
Journal:  Materials (Basel)       Date:  2022-03-24       Impact factor: 3.623
  4 in total

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