Accurate treatment of nonbonded interactions within systematic molecular fragmentation

被引：69
|
作者：
Addicoat, Matthew A. [1 ]
Collins, Michael A. [1 ]
机构：
[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
来源：
JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 10期
基金：
澳大利亚研究理事会;
关键词：
DISTRIBUTED MULTIPOLE ANALYSIS; QUANTUM-MECHANICAL CALCULATION; GROUND-STATE ENERGIES; FRACTIONATION; VAN;
D O I：
10.1063/1.3222639
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：
The accuracy of the systematic fragment approach to the estimation of molecular electronic energies is enhanced by a significantly improved treatment of nonbonded interactions between molecular fragments. Distributed electrostatic interactions, pairwise dispersion interactions, and many-body induction are evaluated from ab initio calculations of small molecular fragments. The accuracy of the complete approach is reported for a large sample of typical neutral organic molecules. (C) 2009 American Institute of Physics. [doi:10.1063/1.3222639]
引用
收藏
页数：9
相关论文
共 50 条
  • [41] Plasmon resonance spectroscopy: probing molecular interactions within membranes
    Salamon, Z
    Brown, MI
    Tollin, G
    TRENDS IN BIOCHEMICAL SCIENCES, 1999, 24 (06) : 213 - 219
  • [42] Interactions between physics and biodisciplines within the framework of molecular sciences
    Zahradnik, R
    INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2004, 5 (4-7) : 214 - 223
  • [43] A systematic method for integrating product attributes within molecular synthesis
    Solvason, Charles C.
    Chemmangattuvalappil, Nishanth G.
    Eden, Mario R.
    COMPUTERS & CHEMICAL ENGINEERING, 2009, 33 (05) : 977 - 991
  • [44] Charge Model 5 for the accurate description of molecular interactions in the gas phase and solution
    Truhlar, Donald G.
    Marenich, Aleksandr V.
    Cramer, Christopher J.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
  • [45] PARAMETRIZATION OF MOLECULAR MECHANICS CALCULATIONS FOR THE ACCURATE DESCRIPTION OF HYDROGEN-BONDING INTERACTIONS
    DAMEWOOD, JR
    KUMPF, RA
    MUHLBAUER, WCF
    URBAN, JJ
    EKSTEROWICZ, JE
    JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (17): : 6619 - 6626
  • [46] Accurate phosphoregulation of kinetochore-microtubule affinity requires unconstrained molecular interactions
    Zaytsev, Anatoly V.
    Sundin, Lynsie J. R.
    DeLuca, Keith F.
    Grishchuk, Ekaterina L.
    DeLuca, Jennifer G.
    JOURNAL OF CELL BIOLOGY, 2014, 206 (01): : 45 - 59
  • [47] Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions
    Kumar, Anup
    DeGregorio, Nicole
    Iyengar, Srinivasan S.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (11) : 6671 - 6690
  • [48] Systematic Characterisation of the Fragmentation of Flavonoids Using High-Resolution Accurate Mass Electrospray Tandem Mass Spectrometry
    Jiang, Candy
    Gates, Paul J.
    MOLECULES, 2024, 29 (22):
  • [49] Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies
    Mullin, Jonathan M.
    Roskop, Luke B.
    Pruitt, Spencer R.
    Collins, Michael A.
    Gordon, Mark S.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2009, 113 (37): : 10040 - 10049
  • [50] SYSTEMATIC ANALYSIS OF MANY-BODY INTERACTIONS IN MOLECULAR SOLIDS
    JANSEN, L
    PHYSICAL REVIEW, 1962, 125 (06): : 1798 - &
12345