CALCULATION OF ELECTROSTATIC POTENTIALS AND FIELDS INSIDE ZEOLITE CAVITIES

被引：8

作者：

ANGYAN, JG ^{[1
]}

FERENCZY, G ^{[1
]}

NAGY, P ^{[1
]}

NARAYSZABO, G ^{[1
]}

机构：

[1] GEDEON RICHTER LTD,CHEM WORKS,H-1475 BUDAPEST,HUNGARY

来源：

COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS | 1988年 / 53卷 / 10期

关键词：

D O I：

10.1135/cccc19882308

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：2308 / 2319

页数：12

共 29 条

[1] REPRESENTATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL BY A NET ATOMIC CHARGE MODEL [J].

COX, SR ;

WILLIAMS, DE .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :304-323

[2] NONCOVALENT STRUCTURAL MODELS FOR THE ASP-HIS DYAD IN THE ACTIVE-SITE OF SERINE PROTEASES AND FOR SOLID-STATE SWITCHING OF PROTONATION STATES - CRYSTAL-STRUCTURE OF THE ASSOCIATES OF 1,1'-BINAPHTHYL-2,2'-DICARBOXYLIC ACID WITH IMIDAZOLE IN DIHYDRATED AND IN ANHYDROUS FORMS [J].

CZUGLER, M ;

ANGYAN, JG ;

NARAYSZABO, G ;

WEBER, E .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (06) :1275-1281

[3] CALCULATION OF MADELUNG POTENTIALS FOR FAUJASITE-TYPE ZEOLITES .I. [J].

DEMPSEY, E .

JOURNAL OF PHYSICAL CHEMISTRY, 1969, 73 (11) :3660-&

[4]

DEMPSEY E, 1968, MOL SIEVES, P293

[5] CRYSTAL STRUCTURES OF HYDRATED AND DEHYDRATED SYNTHETIC ZEOLITES WITH FAUJASITE ALUMINOSILICATE FRAMEWORKS .I. DEHYDRATED SODIUM POTASSIUM AND SILVER FORMS [J].

EULENBERGER, GR ;

SHOEMAKER, DP ;

KEIL, JG .

JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (06) :1812-+

[6]

EWALD PP, 1921, ANN PHYSIK, V64, P254

[7]

FIEDLER K, 1980, 5TH P INT C ZEOL NAP, P490

[8]

HAMILTON WC, 1964, STATISTICS PHYSICAL, pCH4

[9] ELECTROSTATIC POTENTIALS OF PROTEINS .2. ROLE OF ELECTROSTATICS IN A POSSIBLE CATALYTIC MECHANISM FOR CARBOXYPEPTIDASE-A [J].

HAYES, DM ;

KOLLMAN, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (24) :7811-7816

[10] BONDING ABILITY OF SURFACE SITES ON SILICA AND THEIR EFFECT ON HYDROGEN-BONDS - A QUANTUM-CHEMICAL AND STATISTICAL THERMODYNAMIC TREATMENT [J].

HOBZA, P ;

SAUER, J ;

MORGENEYER, C ;

HURYCH, J ;

ZAHRADNIK, R .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (26) :4061-4067

← 1 2 3 →