Literature DB >> 9976821

Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations.

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Abstract

Year:  1994        PMID： 9976821     DOI： 10.1103/physrevb.50.4954

Source DB:  PubMed          Journal:  Phys Rev B Condens Matter        ISSN： 0163-1829


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  19 in total

1.  Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study.

Authors:  Fang Wang; Yuehan Cao; Shiqian Wei; Ying Zhou
Journal:  J Mol Model       Date:  2017-01-07       Impact factor: 1.810

2.  Deep Learning-Assisted Investigation of Electric Field-Dipole Effects on Catalytic Ammonia Synthesis.

Authors:  Mingyu Wan; Han Yue; Jaime Notarangelo; Hongfu Liu; Fanglin Che
Journal:  JACS Au       Date:  2022-06-02

3.  Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys.

Authors:  Yuqi Yang; Tonghao Shen; Xin Xu
Journal:  Chem Sci       Date:  2022-05-05       Impact factor: 9.969

4.  Active sites and mechanisms for H₂O₂ decomposition over Pd catalysts.

Authors:  Anthony Plauck; Eric E Stangland; James A Dumesic; Manos Mavrikakis
Journal:  Proc Natl Acad Sci U S A       Date:  2016-03-22       Impact factor: 11.205

5.  Monolayer Mo2C as anodes for magnesium-ion batteries.

Authors:  Kaimin Fan; Jing Tang; Qingqiang Sun
Journal:  J Mol Model       Date:  2020-03-26       Impact factor: 1.810

6.  Structural, electronic and magnetic properties of MnxGa/Co2MnSi (x = 1, 3) bilayers.

Authors:  Ting Chen; Junhao Wang; Zhenxiang Cheng; Xiaotian Wang; Hong Chen
Journal:  Sci Rep       Date:  2018-11-08       Impact factor: 4.379

7.  Passivating Surface States on Water Splitting Cuprous Oxide Photocatalyst with Bismuth Decoration.

Authors:  Yuhong Huang; Hongkuan Yuan; Hong Chen
Journal:  Molecules       Date:  2019-11-16       Impact factor: 4.411

8.  Assembling non-ferromagnetic materials to ferromagnetic architectures using metal-semiconductor interfaces.

Authors:  Ji Ma; Chunting Liu; Kezheng Chen
Journal:  Sci Rep       Date:  2016-09-29       Impact factor: 4.379

9.  Nature of Bimetallic Oxide Sb2MoO6/rGO Anode for High-Performance Potassium-Ion Batteries.

Authors:  Jue Wang; Bin Wang; Zhaomeng Liu; Ling Fan; Qingfeng Zhang; Hongbo Ding; Longlu Wang; Hongguan Yang; Xinzhi Yu; Bingan Lu
Journal:  Adv Sci (Weinh)       Date:  2019-06-18       Impact factor: 16.806

10.  Bilayer MoSe2/HfS2 Nanocomposite as a Potential Visible-Light-Driven Z-Scheme Photocatalyst.

Authors:  Biao Wang; Xiaotian Wang; Peng Wang; Tie Yang; Hongkuan Yuan; Guangzhao Wang; Hong Chen
Journal:  Nanomaterials (Basel)       Date:  2019-11-28       Impact factor: 5.076
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