First-Principles Calculations of Minerals and Related Materials

被引:0
|
作者
Ibanez-Insa, Jordi [1 ]
机构
[1] Geosci Barcelona GEO3BCN CSIC, Lluis Sole & Sabaris S-N, Barcelona 08028, Catalonia, Spain
关键词
ADSORPTION;
D O I
10.3390/min12091171
中图分类号
P3 [地球物理学]; P59 [地球化学];
学科分类号
0708 ; 070902 ;
摘要
引用
收藏
页数:3
相关论文
共 50 条
  • [41] First-principles calculations of tunneling conductance
    Ishida, H
    Wortmann, D
    Ohwaki, T
    PHYSICAL REVIEW B, 2004, 70 (08) : 085409 - 1
  • [42] Materials design by first-principles
    Brgoch, Jakoah
    Seshadri, Ram
    Miller, Gordon J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [43] Equilibrium barium isotope fractionation between minerals and aqueous solution from first-principles calculations
    Wang, Wenzhong
    Wu, Zhongqing
    Huang, Fang
    GEOCHIMICA ET COSMOCHIMICA ACTA, 2021, 292 : 64 - 77
  • [44] Equilibrium zinc isotope fractionation in Zn-bearing minerals from first-principles calculations
    Ducher, Manoj
    Blanchard, Marc
    Balan, Etienne
    CHEMICAL GEOLOGY, 2016, 443 : 87 - 96
  • [45] From the computer to the laboratory: materials discovery and design using first-principles calculations
    Geoffroy Hautier
    Anubhav Jain
    Shyue Ping Ong
    Journal of Materials Science, 2012, 47 : 7317 - 7340
  • [46] COMPUTATIONAL MATERIALS DESIGN: SYNERGY OF FIRST-PRINCIPLES CALCULATIONS AND EXPERIMENTAL DATABASES.
    Wimmer, E.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1996, 52 : C559 - C559
  • [47] Polaron Structure and Transport in Fullerene Materials: Insights from First-Principles Calculations
    Pelzer, Kenley M.
    Chan, Maria K. Y.
    Gray, Stephen K.
    Darling, Seth B.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 118 (38): : 21785 - 21797
  • [48] From the computer to the laboratory: materials discovery and design using first-principles calculations
    Hautier, Geoffroy
    Jain, Anubhav
    Ong, Shyue Ping
    JOURNAL OF MATERIALS SCIENCE, 2012, 47 (21) : 7317 - 7340
  • [49] Multi layer ceramic capacitors materials research using first-principles calculations
    Moriwake, Hiroki
    JOURNAL OF THE CERAMIC SOCIETY OF JAPAN, 2014, 122 (1426) : 367 - 372
  • [50] First-principles calculations of transport and magnetic properties of rare-earth materials
    Glasbrenner, J. K.
    An, J. M.
    Kudrnovsky, J.
    Drchal, V.
    Khmelevskyi, S.
    Turek, I.
    Belashchenko, K. D.
    SPINTRONICS V, 2012, 8461