A first principles investigation of the structure of a bacteriochlorophyll crystal

被引：24

作者：

Marchi, M ^{[1
]}

Hutter, J ^{[1
]}

Parrinello, M ^{[1
]}

机构：

[1] CTR ETUD SACLAY, CEA, DSV, DBCM, SECT BIOPHYS PROT & MEMBRANES, F-91191 GIF SUR YVETTE, FRANCE

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1996年 / 118卷 / 33期

关键词：

D O I：

10.1021/ja953342r

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

[No abstract available]

引用

页码：7847 / 7848

页数：2

共 20 条

[11] AB-INITIO LIQUID WATER [J].

LAASONEN, K ;

SPRIK, M ;

PARRINELLO, M ;

CAR, R .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (11) :9080-9089

[12]

Parr R.G., 1989, Density-Functional Theory of Atoms and Molecules

[13] PSEUDOPOTENTIAL METHODS IN CONDENSED MATTER APPLICATIONS [J].

PICKETT, WE .

COMPUTER PHYSICS REPORTS, 1989, 9 (03) :115-197

[14]

PRICE SL, 1991, NATO ADV SCI I E-APP, V205, P183

[15] ISOMERS OF C-24 - DENSITY-FUNCTIONAL STUDIES INCLUDING GRADIENT CORRECTIONS [J].

RAGHAVACHARI, K ;

ZHANG, BL ;

POPLE, JA ;

JOHNSON, BG ;

GILL, PMW .

CHEMICAL PHYSICS LETTERS, 1994, 220 (06) :385-390

[16] A TEST OF THE UTILITY OF PLANE-WAVES FOR THE STUDY OF MOLECULES FROM 1ST PRINCIPLES [J].

RAPPE, AM ;

JOANNOPOULOS, JD ;

BASH, PA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (16) :6466-6469

[17] THE PERFORMANCE OF DENSITY-FUNCTIONAL METHODS FOR THE DESCRIPTION OF WEAK INTERACTION POTENTIALS - THE TORSIONAL POTENTIAL OF BUTANE [J].

ROTHLISBERGER, U ;

KLEIN, ML .

CHEMICAL PHYSICS LETTERS, 1994, 227 (4-5) :390-395

[18]

ROTHLISBERGER U, IN PRESS J CHEM PHYS

[19] ACCURATE EXCHANGE-CORRELATION POTENTIALS AND TOTAL-ENERGY COMPONENTS FOR THE HELIUM ISOELECTRONIC SERIES [J].

UMRIGAR, CJ ;

GONZE, X .

PHYSICAL REVIEW A, 1994, 50 (05) :3827-3837

[20] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

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