CORRECTIONS TO THE QUASIHARMONIC APPROXIMATION FOR EVALUATING MOLECULAR ENTROPIES

被引：37

作者：

ROJAS, OL

LEVY, RM

SZABO, A

机构：

[1] RUTGERS STATE UNIV,DEPT CHEM,NEW BRUNSWICK,NJ 08903

[2] NIDDKD,CHEM PHYS LAB,BETHESDA,MD 20892

来源：

JOURNAL OF CHEMICAL PHYSICS | 1986年 / 85卷 / 02期

关键词：

D O I：

10.1063/1.451296

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：1037 / 1043

页数：7

共 25 条

[1]

[Anonymous], STAT MECH A

[2]

BARKER JA, 1974, REV MOD PHYS, V48, P578

[3]

BIGOT B, 1981, J CHEM PHYS, V75, P1977

[4] CONFIGURATION ENTROPY OF THE ALANINE DIPEPTIDE IN VACUUM AND IN SOLUTION - A MOLECULAR-DYNAMICS STUDY [J].

BRADY, J ;

KARPLUS, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (21) :6103-6105

[5] SN2 REACTION PROFILES IN THE GAS-PHASE AND AQUEOUS-SOLUTION [J].

CHANDRASEKHAR, J ;

SMITH, SF ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (10) :3049-3050

[6] FREE-ENERGY DETERMINATION OF POLYPEPTIDE CONFORMATIONS GENERATED BY MOLECULAR-DYNAMICS [J].

DINOLA, A ;

BERENDSEN, HJC ;

EDHOLM, O .

MACROMOLECULES, 1984, 17 (10) :2044-2050

[7] Some studies concerning rotating axes and polyatomic molecules [J].

Eckart, C .

PHYSICAL REVIEW, 1935, 47 (07) :552-558

[8] ENTROPY ESTIMATION FROM SIMULATIONS OF NON-DIFFUSIVE SYSTEMS [J].

EDHOLM, O ;

BERENDSEN, HJC .

MOLECULAR PHYSICS, 1984, 51 (04) :1011-1028

[9] CLASSICAL STATISTICAL-MECHANICS OF CONSTRAINTS - THEOREM AND APPLICATION TO POLYMERS [J].

FIXMAN, M .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1974, 71 (08) :3050-3053

[10] AN OPTIMIZED HARMONIC REFERENCE SYSTEM FOR THE EVALUATION OF DISCRETIZED PATH-INTEGRALS [J].

FRIESNER, RA ;

LEVY, RM .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :4488-4495

← 1 2 3 →