Can atomic charges be unambiguously fit to electrostatic potentials?

被引：0
|
作者：
Francl, MM [1 ]
机构：
[1] BRYN MAWR COLL,BRYN MAWR,PA 19010
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1997年 / 214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
收藏
页码：17 / COMP
页数：1
相关论文
共 50 条
  • [1] Charges fit to electrostatic potentials .2. Can atomic charges be unambiguously fit to electrostatic potentials?
    Francl, MM
    Carey, C
    Chirlian, LE
    Gange, DM
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1996, 17 (03) : 367 - 383
  • [2] The pluses and minuses of mapping atomic charges to electrostatic potentials
    Francl, MM
    Chirlian, LE
    REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14, 2000, 14 : 1 - 31
  • [3] ATOMIC CHARGES DERIVED FROM ELECTROSTATIC POTENTIALS - A DETAILED STUDY
    CHIRLIAN, LE
    FRANCL, MM
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1987, 8 (06) : 894 - 905
  • [4] DERIVATION OF NET ATOMIC CHARGES FROM MOLECULAR ELECTROSTATIC POTENTIALS
    WOODS, RJ
    KHALIL, M
    PELL, W
    MOFFAT, SH
    SMITH, VH
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1990, 11 (03) : 297 - 310
  • [5] ABINITIO COUNTERPART OF INFRARED ATOMIC CHARGES - COMPARISON WITH CHARGES OBTAINED FROM ELECTROSTATIC POTENTIALS
    RAMOS, MN
    GUSSONI, M
    CASTIGLIONI, C
    ZERBI, G
    CHEMICAL PHYSICS LETTERS, 1988, 151 (4-5) : 397 - 402
  • [6] ATOMIC CHARGES FOR LARGE MOLECULES DERIVED FROM ABINITIO ELECTROSTATIC POTENTIALS
    LEE, JG
    FRIESNER, RA
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 204 : 240 - PHYS
  • [7] Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems
    Chen, De-Li
    Stern, Abraham C.
    Space, Brian
    Johnson, J. Karl
    JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (37): : 10225 - 10233
  • [8] Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
    Van Damme, Sofie
    Bultinck, Patrick
    Fias, Stijn
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (02) : 334 - 340
  • [9] ATOMIC CHARGES DERIVED FROM SEMIEMPIRICAL ELECTROSTATIC POTENTIALS - AN INTERACTION ENERGY METHOD
    CUMMINS, PL
    GREADY, JE
    CHEMICAL PHYSICS LETTERS, 1990, 174 (3-4) : 355 - 360
  • [10] A combined electronegativity equalization and electrostatic potential fit method for the determination of atomic point charges
    Berente, Imre
    Czinki, Eszter
    Naray-Szabo, Gabor
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (12) : 1936 - 1942
12345