An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding Properties
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Bader R. F. W., 1994, Atoms in Molecules: A Quantum Theory
Clark T, 2004, J. Mol. Graph. Model., 22, 525
Schürer G., 1999, Int. J. Quantum Chem., 75, 31, 10.1002/(SICI)1097-461X(1999)75:1<17::AID-QUA3>3.0.CO;2-R
Martin B., 2000, Int. J. Quantum Chem., 77, 497, 10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4
Ehresmann B., 2004, J. Chem. Inf. Comput. Sci., 43, 668
Ehresmann B., J. Chem. Inf. Model, in press.
Duncan B. S., 1995, Approximation and Characterization of Molecular Surfaces
Ritchie D. W., 1999, J. Comput. Chem., 20, 395, 10.1002/(SICI)1096-987X(199903)20:4<383::AID-JCC1>3.0.CO;2-M
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart J. J. P. The development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model.J. Am.Chem. Soc.1985,107, 3902−3909. Holder, A. J.AM1, Encyclopedia ofComputational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 8−11.
Clark, T.; Alex, A.; Beck, B.; Burkhardt, F.; Chandrasekhar, J.; Gedeck, P.; Horn, A. H. C.; Hutter, M.; Martin, B.; Rauhut, G.; Sauer, W.; Schindler, T.; Steinke, T.VAMP 9.0, Erlangen, 2005.
Clark T., 2004, Erlangen
Cai W., 1998, J. Comput. Chem., 19, 1815
Loew L. M., 1977, J. Am. Chem. Soc., 99, 25
Sanner M. F., 1996, Biopolymers, 38, 20, 10.1002/(SICI)1097-0282(199603)38:3<305::AID-BIP4>3.0.CO;2-Y
Lanczos C., 1966, Discourse on Fourier Series
Horn A. H. C., 2005, Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets. Theor. Chem. Acc
Stone A. J., 2002, The Theory of Intermolecular Forces
2000, Oxford Molecular PLC