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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 38, 1979 - Issue 5
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Original Articles

Long range C, N and H atom-atom potential parameters from ab initio dispersion energies for different azabenzene dimers

C. Huiszoon Chemical Physics Laboratory, Twente University of Technology, P.O. Box 217, 7500, AE Enschede, The Netherlands
&
Fred Mulder Institute of Theoretical Chemistry, University of Nijmegen, Toernooiveld, Nijmegen, The Netherlands; Department of Chemistry, University of Western Ontario, London, Ontario, Canada, N6A 5B7
Pages 1497-1506 | Received 21 Nov 1978, Published online: 23 Aug 2006

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K. Yokoi. (1995) Empirical atom-atom potential for a naphthalene crystal and transferability to other polyacene crystals. Molecular Physics 85:3, pages 449-462.
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BrianJ. McCool, B.R. Markey & Richard Bramley. (1984) Paramagnetic resonance of phosphorescent diazanaphthalenes. Molecular Physics 51:4, pages 935-950.
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G.E.W. Bauer & C. Huiszoon. (1982) Parameterization of site-site potentials in the spherical expansion formalism A point charge model for the electrostatic interaction of the aza-benzene molecules. Molecular Physics 47:3, pages 565-583.
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Kyoko Watanabe, A.R. Allnatt & WilliamJ. Meath. (1981) On the validity and properties of the atom-atom potential as a function of intermolecular separation, configuration, and partial wave order. Molecular Physics 42:1, pages 165-191.
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Articles from other publishers (35)

Robert Moszynski. 2007. Molecular Materials with Specific Interactions – Modeling and Design. Molecular Materials with Specific Interactions – Modeling and Design 1 152 .
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Carlos Gonzalez & Edward C. Lim. (2003) Evaluation of the Hartree−Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters:  Comparison of the HFD and MP2 Intermolecular Potentials. The Journal of Physical Chemistry A 107:47, pages 10105-10110.
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Carlos Gonzalez & Edward C Lim. (2002) On the equilibrium geometries of anthracene trimer and naphthalene tetramer: comparison of the exp-6-1 and HFD structure predictions with experiment. Chemical Physics Letters 357:3-4, pages 161-167.
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Ferenc Billes. (2002) Simulation of the vibrational spectra of organic liquids with combination of molecular dynamics and normal coordinate analysis. Journal of Molecular Structure: THEOCHEM 579:1-3, pages 191-203.
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Carlos Gonzalez, Thomas C. Allison & Edward C. Lim. (2001) Hartree−Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene:  Comparison with Second-Order MØeller−Plesset Geometries. The Journal of Physical Chemistry A 105:46, pages 10583-10587.
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Guilin Duan, Vedene H. Smith, & Donald F. Weaver. (2000) Characterization of Aromatic−Amide(Side-Chain) Interactions in Proteins through Systematic ab Initio Calculations and Data Mining Analyses. The Journal of Physical Chemistry A 104:19, pages 4521-4532.
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Guilin Duan, Vedene H. SmithJr.Jr. & Donald F. Weaver. (1999) An ab initio and data mining study on aromatic–amide interactions. Chemical Physics Letters 310:3-4, pages 323-332.
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Petr Bouř. (1997) Approximate ab initio calculations of polarizabilities via the excitation scheme. Chemical Physics Letters 265:1-2, pages 65-70.
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Mercedes Rubio, Enrique Ort� & Jos� S�nchez-Mar�n. (1996) A study of coronene?coronene association using atom?atom pair potentials. International Journal of Quantum Chemistry 57:4, pages 567-573.
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John B. O. Mitchell, Janet M. Thornton & Sarah L. Price. (1995) Modelling the interactions of protein side-chains. Molecular Engineering 5:1-3, pages 89-105.
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John B. O. Mitchell, Janet M. Thornton & Sarah L. Price. 1995. Modelling of Biomolecular Structures and Mechanisms. Modelling of Biomolecular Structures and Mechanisms 119 135 .
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Jesús Rodríuez, José Sánchez-Marín, Francisco Torrens & Fernando Ruette. (1992) Molecular aggregation of polycyclic aromatic hydrocarbons. A theoretical modelling of coronene aggregation. Journal of Molecular Structure: THEOCHEM 254, pages 429-441.
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Jacopo Tomasi, Rosanna Bonaccorsi, Roberto Cammi & Francisco J.Olivares del Valle. (1991) Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model. Journal of Molecular Structure: THEOCHEM 234, pages 401-424.
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Francisco Torrens, Enrique Ortí & José Sánchez-Marín. (1991) Pair potential calculation of molecular associations: a vectorized version. Computer Physics Communications 66:2-3, pages 341-362.
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John B. O. Mitchell & Sarah L. Price. (2004) The nature of the N  H…︁OC hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex. Journal of Computational Chemistry 11:10, pages 1217-1233.
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Josef Messinger & Volker Buss. (1990) Intermolecular potentials of EDA complexes by semi-empirical theory dispersion energy terms in the PM3 method. Tetrahedron 46:2, pages 423-432.
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F. Floris & J. Tomasi. (2004) Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation. Journal of Computational Chemistry 10:5, pages 616-627.
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C. Bondi & G. Taddei. (1988) Structures of the benzene monolayers physisorbed on the graphite basal plane. Surface Science 203:3, pages 587-593.
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William A. Glauser, Douglas J. Raber & Brian Stevens. (2004) Electron donor‐acceptor complexes: Evaluation of MNDO as a computational tool to probe intermolecular interactions . Journal of Computational Chemistry 9:5, pages 539-553.
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Joyce J. Kaufman. 1988. Molecules in Physics, Chemistry, and Biology. Molecules in Physics, Chemistry, and Biology 563 575 .
W. A. Sokalski, P. C. Hariharan & Joyce J. Kaufman. (1987) Comparison of ab initioMODPOT interaction energy components against large basis set MBPT (4) calculations for nitromethane dimer. International Journal of Quantum Chemistry 32:S21, pages 645-660.
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Alexander J. Pertsin & Alexander I. KitaigorodskyAlexander J. Pertsin & Alexander I. Kitaigorodsky. 1987. The Atom-Atom Potential Method. The Atom-Atom Potential Method 69 148 .
K. Bhanuprakash, G. V. Kulkarni & Asish K. Chandra. (2004) On calculations of intermolecular potentials. Journal of Computational Chemistry 7:6, pages 731-738.
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W. A. Sokalski, A. H. Lowrey, S. Roszak, V. Lewchenko, J. Blaisdell, P. C. Hariharan & Joyce J. Kaufman. (2004) Nonempirical Atom‐Atom Potentials for Main Components of Intermolecular Interaction Energy. Journal of Computational Chemistry 7:5, pages 693-700.
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F.J. Bermejo, M. Rico, J. Santoro, J. Herranz, E. Gallego & J.L. Nieto. (1986) Quantum-chemical calculations of a proposed PHEn-HISn+4 stabilizing interaction in peptide α-helices. Journal of Molecular Structure 142, pages 339-342.
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Joyce J. Kaufman, P. C. Hariharan, S. Roszak, J. M. Blaisdell, A. H. Lowrey & Richard S. Miller. 1986. Advances in Chemical Reaction Dynamics. Advances in Chemical Reaction Dynamics 311 326 .
C. Bondi, P. Baglioni & G. Taddei. (1985) Structure of the monolayers of aromatic molecules adsorbed on graphite. Chemical Physics 96:2, pages 277-285.
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Steve Scheiner & M. M. Szcz???niak. (1984) Interactions involving aromatic systems: Benzene + acetylene. International Journal of Quantum Chemistry 26:S11, pages 201-208.
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W. Andrzej Sokalski, Szczepan Roszak, Alfred H. Lowrey, P. C. Hariharan, Walter S. Koski, Joyce J. Kaufman & Richard S. Miller. (2009) Crystal structure studies using ab-initio potential functions from partitioned ab-initio MODPOT/VRDDO SCF energy calculations. I. N2 and CO2 test cases. II. Nitromethane, CH3NO2. International Journal of Quantum Chemistry 24:S17, pages 375-391.
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R. Stockmeyer & M. Monkenbusch. 1982. Vibrations at Surfaces. Vibrations at Surfaces 483 498 .
J. C. Raich & E. R. Bernstein. (1980) On the phase transition in s y m -triazine-mean field theory . The Journal of Chemical Physics 73:4, pages 1955-1965.
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Jonathan A. Yoffe & Gerald M. Maggiora. (1980) The london approximation and the calculation of dispersion interactions as a sum of atom-atom terms. Theoretica Chimica Acta 56:3, pages 191-198.
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Ad Avoird, Paul E. S. Wormer, Fred Mulder & Rut M. Berns. 1980. Van der Waals Systems. Van der Waals Systems 1 51 .

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