Graphics visualization of molecular surfaces
Tài liệu tham khảo
Szabo, 1982
McWeeny, 1979, Coulson's Valence, 14
Bader, 1990
Bader, 1991, Chem. Rev., 91, 893, 10.1021/cr00005a013
Francl, 1984, Representation of electron densities: Sphere fits to total electron density surfaces, J. Amer. Chem. Soc., 106, 563, 10.1021/ja00315a018
Hout, 1983, Atomic fis to electron densities in polyatomic molecules. Correlation of atom size and charge, J. Amer. Chem. Soc., 105, 3729, 10.1021/ja00349a073
Murray, 1991, A computational analysis of some diaryl ureas in relation to their observed crystalline hydrogen bonding patterns, Mol. Engineering, 1, 75, 10.1007/BF00625739
Politzer, 1982, Proposed procedure for using electrostatic potential to predict and interpret nucleophilic processes, J. Phys. Chem., 86, 4767, 10.1021/j100221a024
Sjöberg, 1990, The use of the electrostatic potential at the molecular surface in recognition interactions: Dibenzo-p-dioxins and related systems, J. Mol. Graphics, 8, 81, 10.1016/0263-7855(90)80086-U
Gadre, 1985, Shapes and sizes of molecular anions via topographical analysis of electro-static potential, J. Chem. Phys., 94, 4384, 10.1063/1.460625
Gadre, 1990, Nonexistence of local maxima in molecular electrostatic potential maps, Proc. Ind. Acad. Sci., 102, 271, 10.1007/BF02860157
Gadre, 1993, Visualization of shapes of molecular anions, Z. Naturforsch, 10.1515/zna-1993-1-231
Gadre, S.R. Covalency surfaces for molecules, unpublished
Politzer, 1983, Relationship between atomic chemical potentials, electrostatic potentials, and covalent radii, J. Chem. Phys., 79, 3859, 10.1063/1.446251
Harbola, 1991, Hardness from electrostatic potentials, J. Chem. Phys., 94, 6055, 10.1063/1.460443
Momany, 1978, Determination of potential atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid, J. Phys. Chem., 82, 592, 10.1021/j100494a019
Kollman, 1978, A method of describing the charge distribution in simple molecules, J. Amer. Chem. Soc., 100, 2974, 10.1021/ja00478a008
Culot, 1993, Theoretical evaluation of atomic charges to be integrated into conformational analyses of neutral lipids, Intern. J. Quantum. Chem., 46, 211, 10.1002/qua.560460120
Tanaka, 1992, Structure and electronic state of C60−, Chem. Phys. Letters, 193, 101, 10.1016/0009-2614(92)85690-C
Shirsat, 1993, Development of a restricted Hartree-Fock program INDMOL on a PARAM: A highly parallel computer, J. Comput. Chem., 14, 445, 10.1002/jcc.540140408
Jemmis, 1992, clososilaboranes and closo-carboranes: Contrasting relative stabilities and breakdown of the rule of topological charge stabilization, J. Am. Chem. Soc., 114, 4, 10.1021/ja00030a053
Iakano, 1992, Ab initio molecular orbital study of electronic structures of closed-borane anions BnHn2− and closo-carboranes C2Bn-2Hn, J. Phys. Chem., 96, 6969
Kumar, 1992, Group state geometric distortions vs. distal substituent effects in determining the π-facial selectivity in 7-norbornenones, Tet. Letters., 33, 21, 10.1016/S0040-4039(00)79602-X
Kumar, 1992, Group state geometric distortions vs. distal substituent effects in determining the π-facial selectivity in 7-norbornenones, Tet. Letters, 33, 3065, 10.1016/S0040-4039(00)79602-X
