MINIMIZATION PROGRAMS FOR POTENTIAL-ENERGY CALCULATIONS IN CRYSTALS AND ISOLATED MOLECULES AND MACROMOLECULES

被引：35

作者：

PAVEL, NV

QUAGLIATA, C

SCARCELLI, N

机构：

[1] SNAM PROGETTI SPA,RICERCHE BASE LAB,ROME,ITALY

[2] UNIV ROME,IST CHIM FIS,CATTEDRA ESERCITAZIONI CHIM FIS,I-00100 ROME,ITALY

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 1976年 / 144卷 / 1-2期

关键词：

D O I：

10.1524/zkri.1976.144.1-6.64

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

引用

页码：64 / 75

页数：12

共 20 条

[1] POTENTIAL-ENERGY CALCULATIONS OF ETHYLENE-BUTADIENE COPOLYMERS [J].

CERNIA, E ;

CONTE, G ;

D'ILARIO, L ;

PAVEL, NV ;

GIGLIO, E .

JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY, 1975, 13 (01) :125-131

[2] CRYSTAL AND MOLECULAR-STRUCTURE OF N-(T-BUTYLOXYCARBONYL)-L-AZETIDINE-2-CARBOXYLIC ACID AND CONFORMATIONAL-ANALYSIS OF POLY-(L-AZETIDINECARBOXYLIC ACID) [J].

CESARI, M ;

D'ILARIO, L ;

GIGLIO, E ;

PEREGO, G .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1975, 31 (JAN15) :49-55

[3] DETERMINATION OF MOLECULAR PACKING IN CRYSTAL OF 5ALPHA-ANDROSTAN-3,17-DIONE BY MEANS OF POTENTIAL-ENERGY CALCULATIONS [J].

COIRO, VM ;

GIGLIO, E ;

LUCANO, A ;

PULITI, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1973, B 29 (JUL15) :1404-1409

[4] DETERMINATION OF MOLECULAR PACKING IN CRYSTAL OF N,N'-DICYCLOHEXYLUREA BY MEANS OF POTENTIAL ENERGY CALCULATIONS [J].

COIRO, VM ;

GIACOMEL.P ;

GIGLIO, E .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1971, B 27 (NOV15) :2112-&

[5] SOME REMARKS ABOUT POTENTIAL-ENERGY CALCULATIONS IN CRYSTALS [J].

COIRO, VM ;

GIGLIO, E ;

QUAGLIAT.C .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1972, 28 (DEC15) :3601-3605

[6] CRYSTAL-STRUCTURE AND CONFORMATIONAL-ANALYSIS OF CARBOBENZOXY-L-LEUCYL-PARA-NITROPHENYL ESTER [J].

COIRO, VM ;

MAZZA, F ;

MIGNUCCI, G .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1974, 30 (NOV15) :2607-2613

[7] CALCULATION OF VANDERWAALS POTENTIAL-ENERGY FOR POLYETHYLENE AND POLYTETRAFLUOROETHYLENE AS 2-ATOM AND 3-ATOM CHAINS - ROTATIONAL FREEDOM IN CRYSTALS [J].

D'ILARIO, L ;

GIGLIO, E .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1974, 30 (FEB15) :372-378

[8] VAN-DER-WAALS INTERACTIONS AND MOLECULAR PACKING IN CRYSTALS OF CUBIC ALPHA-NITROGEN, ORTHORHOMBIC CYANOGEN AND MONOCLINIC OCTACHLOROCYCLOBUTANE [J].

DINOLA, A ;

GIGLIO, E .

ACTA CRYSTALLOGRAPHICA SECTION A-CRYSTAL PHYSICS DIFFRACTION THEORETICAL AND GENERAL CRYSTALLOGRAPHY, 1970, A 26 :144-&

[9] DETERMINATION OF MOLECULAR PACKING IN CRYSTAL OF COUMARIN BY MEANS OF POTENTIAL-ENERGY CALCULATIONS [J].

GAVUZZO, E .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1974, 30 (MAY15) :1351-1357

[10] GENERATION AND BEST FITTING OF MOLECULAR MODELS [J].

GAVUZZO, E ;

PAGLIUCA, S ;

PAVEL, V ;

QUAGLIAT.C .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1972, B 28 (06) :1968-&

← 1 2 →