MOLECULAR-MODELS IN ABINITIO STUDIES OF SOLIDS AND SURFACES - FROM IONIC-CRYSTALS AND SEMICONDUCTORS TO CATALYSTS

被引:724
作者
SAUER, J
机构
关键词
D O I
10.1021/cr00091a006
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:199 / 255
页数:57
相关论文
共 590 条
[61]   APPLICATION OF SELF-CONSISTENT-FIELD AB-INITIO CALCULATIONS TO ORGANIC-MOLECULES .2. SCALE FACTOR METHOD FOR CALCULATION OF VIBRATIONAL FREQUENCIES FROM AB-INITIO FORCE CONSTANTS - ETHANE, PROPANE AND CYCLOPROPANE [J].
BLOM, CE ;
ALTONA, C .
MOLECULAR PHYSICS, 1976, 31 (05) :1377-1391
[62]   THE BINDING IN NEUTRAL TRANSITION-METAL WATER COMPLEXES [J].
BLOMBERG, MRA ;
BRANDEMARK, UB ;
SIEGBAHN, PEM .
CHEMICAL PHYSICS LETTERS, 1986, 126 (3-4) :317-324
[63]   INTERACTION BETWEEN NICKEL AND THE LIGAND GROUPS CARBONYL, WATER, AND PHOSPHINE [J].
BLOMBERG, MRA ;
BRANDEMARK, UB ;
SIEGBAHN, PEM ;
MATHISEN, KB ;
KARLSTROM, G .
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (11) :2171-2180
[64]   ENERGY-BAND CALCULATIONS ON HELICAL SYSTEMS [J].
BLUMEN, A ;
MERKEL, C .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 83 (02) :425-431
[65]  
BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79
[66]   ABINITIO STUDY OF FLUORINATED SILYLBORANES .2. [J].
BOCK, CW ;
TRACHTMAN, M ;
MAINS, GJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (02) :294-299
[67]   ABINITIO STUDY OF SILYLDIBORANE [J].
BOCK, CW ;
TRACHTMAN, M ;
MAKER, PD ;
NIKI, H ;
MAINS, GJ .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (22) :5669-5671
[68]  
Boehm HP, 1983, CATALYSIS SCI TECHNO, P39, DOI DOI 10.1007/978-3-642-93229-8_2
[69]  
BOISEN MB, IN PRESS PHYS CHEM M
[70]   MOLECULAR-STRUCTURE OF TETRAMETHOXYSILANE IN GAS-PHASE, AN ELECTRON-DIFFRACTION STUDY [J].
BOONSTRA, LH ;
MIJLHOFF, FC ;
RENES, G ;
SPELBOS, A .
JOURNAL OF MOLECULAR STRUCTURE, 1975, 28 (01) :129-135