QUANTUM-CHEMICAL AND LATTICE-DEFECT HYBRID APPROACH TO CALCULATION OF DEFECTS IN METALS

被引：64
|
作者：
MELIUS, CF
BISSON, CL
WILSON, WD
机构：
来源：
PHYSICAL REVIEW B | 1978年 / 18卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.18.1647
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
引用
收藏
页码：1647 / 1657
页数：11
相关论文
共 50 条
  • [41] Mechanism of the hydrogenation of nitrobenzene: The quantum-chemical approach
    Kochetova, LB
    Klyuyev, MV
    PETROLEUM CHEMISTRY, 1997, 37 (05) : 414 - 421
  • [42] A QUANTUM-CHEMICAL APPROACH FOR THE ESTIMATION OF THE CAPACITY OF A METAL
    NAZMUTDINOV, RR
    PROBST, M
    HEINZINGER, K
    CHEMICAL PHYSICS LETTERS, 1994, 221 (3-4) : 224 - 229
  • [43] A QUANTUM-CHEMICAL APPROACH TO THE STUDY OF ELECTRODE PROCESSES INVOLVED IN DEPOSITION AND ANODIC-STRIPPING OF METALS
    SHAPNIK, MS
    RUSSIAN JOURNAL OF ELECTROCHEMISTRY, 1994, 30 (02) : 122 - 128
  • [44] Quantum-chemical simulation of defects involving arsenic in amorphous selenium
    Zyubin, A.S.
    Dembovskij, S.A.
    Zhurnal Neorganicheskoj Khimii, 2003, 48 (10): : 1676 - 1681
  • [45] Quantum-chemical simulation of defects involving arsenic in amorphous selenium
    Zyubin, AS
    Dembovskii, SA
    RUSSIAN JOURNAL OF INORGANIC CHEMISTRY, 2003, 48 (10) : 1531 - 1535
  • [46] Quantum-Chemical Calculation of Alkoxy(hydroxy)(ethylacetoacetate)alumoxane Geometry
    Shcherbakova, G. I.
    Shaukhin, M. K.
    Kirilin, A. D.
    Storozhenko, P. A.
    Pokhorenko, A. S.
    RUSSIAN JOURNAL OF GENERAL CHEMISTRY, 2021, 91 (02) : 235 - 240
  • [47] Quantum-chemical calculation of the effect of stress upon reactions in polymers
    Krisyuk, Boris E.
    Polianczyk, Eugene V.
    International Journal of Polymeric Materials, 1993, 23 (1-2): : 1 - 16
  • [48] LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules
    Anikin, NA
    Anisimov, VM
    Bugaenko, VL
    Bobrikov, VV
    Andreyev, AM
    JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (03): : 1266 - 1270
  • [49] QUANTUM-CHEMICAL INVESTIGATION OF THE ADSORPTION OF THALLIUM ON METALS OF THE COPPER SUBGROUP
    KUZNETSOV, AM
    KORSHIN, GV
    SAIFULLIN, AR
    SOVIET ELECTROCHEMISTRY, 1990, 26 (06): : 606 - 611
  • [50] THE QUANTUM-CHEMICAL BASIS OF THE CATALYTIC REACTIVITY OF TRANSITION-METALS
    VANSANTEN, RA
    ZONNEVYLLE, MC
    JANSSEN, APJ
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1992, 341 (1661): : 269 - 282
12345