Literature DB >> 10031887

Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole.

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Abstract

Year:  1985        PMID： 10031887     DOI： 10.1103/PhysRevLett.55.1665

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN： 0031-9007            Impact factor:   9.161


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  8 in total

1.  Adsorption and diffusion of sulfur on the (111), (100), (110), and (211) surfaces of FCC metals: Density functional theory calculations.

Authors:  Christopher R Bernard Rodríguez; Juan A Santana
Journal:  J Chem Phys       Date:  2018-11-28       Impact factor: 3.488

2.  Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide.

Authors:  Masahiko Okumura; Hiroki Nakamura; Mitsuhiro Itakura; Masahiko Machida; Michael W D Cooper; Keita Kobayashi
Journal:  Sci Rep       Date:  2022-06-13       Impact factor: 4.996

3.  Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model.

Authors:  Mohamed Kamel Hadj-Kali; Vincent Gerbaud; Xavier Joulia; Corinne Lacaze-Dufaure; Claude Mijoule; Philippe Ungerer
Journal:  J Mol Model       Date:  2008-05-14       Impact factor: 1.810

4.  Quantum mechanical metric for internal cohesion in cement crystals.

Authors:  C C Dharmawardhana; A Misra; Wai-Yim Ching
Journal:  Sci Rep       Date:  2014-12-05       Impact factor: 4.379

5.  Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6.

Authors:  Yuki K Wakabayashi; Yoshiharu Krockenberger; Naoto Tsujimoto; Tommy Boykin; Shinji Tsuneyuki; Yoshitaka Taniyasu; Hideki Yamamoto
Journal:  Nat Commun       Date:  2019-02-12       Impact factor: 14.919

6.  Lithium-ion attack on yttrium oxide in the presence of copper powder during Li plating in a super-concentrated electrolyte.

Authors:  Tohru Shiga; Yumi Masuoka; Hiroshi Nozaki; Nobuko Ohba
Journal:  RSC Adv       Date:  2021-02-03       Impact factor: 3.361

7.  Search for high-capacity oxygen storage materials by materials informatics.

Authors:  Nobuko Ohba; Takuro Yokoya; Seiji Kajita; Kensuke Takechi
Journal:  RSC Adv       Date:  2019-12-17       Impact factor: 3.361

8.  Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials.

Authors:  Anoopa Thomas; K Rudharachari Maiyelvaganan; Shanmugasundaram Kamalakannan; Muthuramalingam Prakash
Journal:  ACS Omega       Date:  2019-12-05
  8 in total

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