THE USE OF THE EFFECTIVE FRAGMENT POTENTIAL FOR CARRYING OUT AB-INITIO CALCULATIONS IN THE CONDENSED-PHASE WITH APPLICATIONS TO AQUEOUS PEPTIDE SYSTEMS

被引：0

作者：

DAY, PN ^{[1
]}

PACHTER, R ^{[1
]}

ADAMS, WW ^{[1
]}

机构：

[1] WRIGHT LAB, MAT DIRECTORATE, WRIGHT PATTERSON AFB, OH USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 209卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：231 / POLY

共 35 条

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[29] Embedded, graph-theoretically defined many-body approximations for wavefunction-in-DFT and DFT-in-DFT: Applications to gas- and condensed-phase ab initio molecular dynamics, and potential surfaces for quantum nuclear effects
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[30] OUT-OF-PLANE DEFORMATION PATHWAYS OF THE R(X=)C-NR(2) FRAGMENT PRESENT IN AMIDES, THIOAMIDES, AMIDINES, ENAMINES, AND ANILINES - A CONCERTED STUDY MAKING USE OF STRUCTURAL DATA, MOLECULAR MECHANICS, AND AB-INITIO CALCULATIONS
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