THE FINITE-DIFFERENCE THERMODYNAMIC INTEGRATION, TESTED ON CALCULATING THE HYDRATION FREE-ENERGY DIFFERENCE BETWEEN ACETONE AND DIMETHYLAMINE IN WATER

被引：117

作者：

MEZEI, M ^{[1
]}

机构：

[1] CUNY HUNTER COLL,CTR STUDY GENE STRUCT & FUNCT,NEW YORK,NY 10021

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 12期

关键词：

D O I：

10.1063/1.452357

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：7084 / 7088

页数：5

共 32 条

[1]

Mezei M, 1986, Ann N Y Acad Sci, V482, P1, DOI 10.1111/j.1749-6632.1986.tb20933.x

[2] WHAT IS LIQUID - UNDERSTANDING STATES OF MATTER [J].

BARKER, JA ;

HENDERSON, D .

REVIEWS OF MODERN PHYSICS, 1976, 48 (04) :587-671

[3]

BEAGLEY B, 1968, T FARADAY SOC, V64, P2565

[4] EFFICIENT ESTIMATION OF FREE-ENERGY DIFFERENCES FROM MONTE-CARLO DATA [J].

BENNETT, CH .

JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 22 (02) :245-268

[5]

CROSS A, 1986, CHEM PHYS LETT, V128, P1981

[6] PARTIAL MOLAR VOLUMES OF ORGANIC-COMPOUNDS IN WATER .1. ETHERS, KETONES, ESTERS AND ALCOHOLS [J].

EDWARD, JT ;

FARRELL, PG ;

SHAHIDI, F .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1977, 73 :705-714

[7]

HERZBERG G, 1967, ELECTRONIC SPECTRA P

[8] INTRINSIC HYDROPHILIC CHARACTER OF ORGANIC COMPOUNDS - CORRELATIONS IN TERMS OF STRUCTURAL CONTRIBUTIONS [J].

HINE, J ;

MOOKERJEE, PK .

JOURNAL OF ORGANIC CHEMISTRY, 1975, 40 (03) :292-298

[9] MONTE-CARLO SIMULATION OF DIFFERENCES IN FREE-ENERGIES OF HYDRATION [J].

JORGENSEN, WL ;

RAVIMOHAN, C .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (06) :3050-3054

[10] COMPARISON OF SIMPLE POTENTIAL FUNCTIONS FOR SIMULATING LIQUID WATER [J].

JORGENSEN, WL ;

CHANDRASEKHAR, J ;

MADURA, JD ;

IMPEY, RW ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :926-935

← 1 2 3 4 →