共 13 条
- [3] Accurate molecular electrostatic potentials based on modified PRDDO/M wave functions:: III.: Extension of the PESP method for calculation of electrostatic potential-derived atomic charges to compounds containing Li+, Na+, Mg2+, K+, Ca2+, Zn2+, and IJOURNAL OF COMPUTATIONAL CHEMISTRY, 1998, 19 (13) : 1456 - 1469Marynick, DS
- [4] Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic SystemsJOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (37): : 10225 - 10233Chen, De-LiStern, Abraham C.Space, BrianJohnson, J. Karl
- [6] Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error FunctionalJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2009, 5 (10) : 2866 - 2878Campana, CarlosMussard, BastienWoo, Tom K.
- [7] ATOMIC CHARGES IN MOLECULAR MECHANICS FORCE-FIELDS - THE DEPENDENCE OF ELECTROSTATIC POTENTIAL DERIVED CHARGES FOR DOPAMINE ON CONFORMATIONABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 204 : 47 - COMPURBAN, JJFAMINI, GR
- [9] MOLECULAR ELECTROSTATIC POTENTIALS AND PARTIAL ATOMIC CHARGES FROM CORRELATED WAVE-FUNCTIONS - APPLICATIONS TO THE ELECTRONIC GROUND AND EXCITED-STATES OF 3-METHYLINDOLEJOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (08) : 979 - 989WESTBROOK, JDLEVY, RMKROGHJESPERSEN, K
- [10] Structure–Activity Relationship of Some Type-II Pyrethroids: A Study Based on Atomic Charges, Molecular Electrostatic Potential Surfaces and Molecular Orbitals AnalysisNational Academy Science Letters, 2014, 37 : 245 - 251Esha YadavMahendra SinghPrabhu N. Saxena