Functional properties from molecular dynamics in hybrid perovskite halides

被引：0
|
作者：
Mozur, Eve [1 ]
Oswald, Iain [1 ]
Koegel, Alexandra [1 ]
Maughan, Annalise [1 ]
Neilson, James [1 ]
机构：
[1] Colorado State Univ, Chem, Ft Collins, CO 80523 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2019年 / 258卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
367-INOR
引用
收藏
页数：1
相关论文
共 50 条
  • [1] TEMPERATURE DEPENDENCE TRANSPORT PROPERTIES OF MOLTEN THALLIUM HALIDES FROM EQUILIBRIUM MOLECULAR DYNAMICS CALCULATIONS
    Kavanoz, H. B.
    JOURNAL OF NON-OXIDE GLASSES, 2009, 1 (04): : 277 - 283
  • [2] Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
    Ono, Shigeaki
    ENTROPY, 2013, 15 (10): : 4300 - 4309
  • [3] Hybrid Layered Double Perovskite Halides of Transition Metals
    Vishnoi, Pratap
    Zuo, Julia L.
    Li, Xiaotong
    Binwal, Devesh Chandra
    Wyckoff, Kira E.
    Mao, Lingling
    Kautzsch, Linus
    Wu, Guang
    Wilson, Stephen D.
    Kanatzidis, Mercouri G.
    Seshadri, Ram
    Cheetham, Anthony K.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2022, 144 (15) : 6661 - 6666
  • [4] Equilibrium molecular dynamics calculations of the transport properties of molten thallium halides
    Guenay, Seckin D.
    Kavanoz, H. Birtan
    Yilmaz, Mehmet
    Tasseven, Cetin
    SIX INTERNATIONAL CONFERENCE OF THE BALKAN PHYSICAL UNION, 2007, 899 : 605 - 605
  • [5] Predicting the thermodynamic stability of double-perovskite halides from density functional theory
    Han, Dan
    Zhang, Tao
    Huang, Menglin
    Sun, Deyan
    Du, Mao-Hua
    Chen, Shiyou
    APL MATERIALS, 2018, 6 (08):
  • [6] Chemical and Structural Diversity of Hybrid Layered Double Perovskite Halides
    Mao, Lingling
    Teicher, Samuel M. L.
    Stoumpos, Constantinos C.
    Kennard, Rhys M.
    DeCrescent, Ryan A.
    Wu, Guang
    Schuller, Jon A.
    Chabinyc, Michael L.
    Cheetham, Anthony K.
    Seshadri, Ram
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2019, 141 (48) : 19099 - 19109
  • [7] Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics
    Liu, Xiandong
    Cheng, Jun
    Lu, Xiancai
    He, Mengjia
    Wang, Rucheng
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (22) : 14911 - 14917
  • [8] General Synthesis Principles for Ruddlesden-Popper Hybrid Perovskite Halides from a Dynamic Equilibrium
    Oswald, Iain W. H.
    Koegel, Alexandra A.
    Neilson, James R.
    CHEMISTRY OF MATERIALS, 2018, 30 (23) : 8606 - 8614
  • [9] Structural and electronic properties of organohalide hybrid perovskites from ab initio molecular dynamics
    Quarti, Claudio
    Mosconi, Edoardo
    De Angelis, Filippo
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (14) : 9394 - 9409
  • [10] Structural, Thermal and Functional Properties of a Hybrid Dicyanamide-Perovskite Solid Solution
    Garcia-Ben, Javier
    Salgado-Beceiro, Jorge
    Delgado-Ferreiro, Ignacio
    Dafonte-Rodriguez, Pedro
    Lopez-Beceiro, Jorge
    Artiaga, Ramon
    Castro-Garcia, Socorro
    Sanchez-Andujar, Manuel
    Bermudez-Garcia, Juan Manuel
    Senaris-Rodriguez, Maria Antonia
    CRYSTALS, 2022, 12 (06)
12345