First principles-based computational design concept for highly functional materials for energy systems

被引:0
|
作者
Han, Byungchan [1 ]
机构
[1] Yonsei Univ, Chem & Biomol Engn, Seoul, South Korea
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
259
引用
收藏
页数:2
相关论文
共 50 条
  • [31] First-principles computational approach for the characterization and design of novel organic electronic materials
    Sanchez-Carrera, Roel S.
    Aspuru-Guzik, Alan
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [32] A principles-based ethics assurance argument pattern for AI and autonomous systems
    Zoe Porter
    Ibrahim Habli
    John McDermid
    Marten Kaas
    AI and Ethics, 2024, 4 (2): : 593 - 616
  • [33] COMPUTATIONAL MATERIALS DESIGN: SYNERGY OF FIRST-PRINCIPLES CALCULATIONS AND EXPERIMENTAL DATABASES.
    Wimmer, E.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1996, 52 : C559 - C559
  • [34] Design Principles-Based Interactive Learning Tool for Solving Nonlinear Equations
    Alloqmani A.
    Alsaedi O.
    Bahatheg N.
    Alnanih R.
    Elrefaei L.
    Computer Systems Science and Engineering, 2021, 40 (03): : 1023 - 1042
  • [35] Materials design by first-principles
    Brgoch, Jakoah
    Seshadri, Ram
    Miller, Gordon J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246
  • [36] First-principles derived descriptors for rational design of functional molecular materials
    Berquist, Eric
    Lambrecht, Daniel
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [37] Discovery and Design of Functional Materials: Integration of Database Searching and First Principles Calculations
    Bennett, Joseph W.
    PROCEEDINGS OF THE 25TH WORKSHOP ON COMPUTER SIMULATION STUDIES IN CONDENSED MATTER PHYSICS, 2012, 34 : 14 - 23
  • [38] Towards first principles-based identification of ternary alloys for hydrogen purification membranes
    Kamakoti, Preeti
    Sholl, David S.
    JOURNAL OF MEMBRANE SCIENCE, 2006, 279 (1-2) : 94 - 99
  • [39] First principles-based study of the influence of pressure on the gas adsorption performance of coal
    Li, ShaoRong
    Wang, ChengYue
    Li, ShuGang
    Zhao, PengXiang
    Lin, HaiFei
    Xiao, Peng
    MATERIALS TODAY COMMUNICATIONS, 2023, 34
  • [40] A First Principles-Based Microkinetic Model for the Conversion of Fructose to 5-Hydroxymethylfurfural
    Nikbin, Nima
    Caratzoulas, Stavros
    Vlachos, Dionisios G.
    CHEMCATCHEM, 2012, 4 (04) : 504 - 511