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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 81, 1994 - Issue 4
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Original Articles

Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions

Christof Hättig Institut für Physikalische und Theoretische Chemie der Universität Bonn, Wegelerstr. 12, W-53115, Bonn, Germany
&
Bernd Artur Heß Institut für Physikalische und Theoretische Chemie der Universität Bonn, Wegelerstr. 12, W-53115, Bonn, Germany
Pages 813-824 | Received 05 Jul 1993, Accepted 14 Sep 1993, Published online: 26 Oct 2007

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CHRISTOPHE CHIPOT, JÁNOS G. ÁNGYÁN & CLAUDE MILLOT. (1998) Statistical analysis of distributed multipoles derived from molecular electrostatic potentials. Molecular Physics 94:6, pages 881-895.
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By CHRISTOF HATTIG, GEORG JANSEN, BERND A. HESS & JANOS G. ANGYAN. (1997) Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions. Molecular Physics 91:1, pages 145-160.
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GEORG JANSEN. (1996) Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions. Molecular Physics 88:1, pages 69-92.
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Andrii Kleshchonok & Alexandre Tkatchenko. (2018) Tailoring van der Waals dispersion interactions with external electric charges. Nature Communications 9:1.
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Carl. R PoelkingCarl R. Poelking. 2018. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors. The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors 41 65 .
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Richard Hatz, Markus Korpinen, Vesa Hänninen & Lauri Halonen. (2015) Generalized Intermolecular Interaction Tensor Applied to Long-Range Interactions in Hydrogen and Coinage Metal (Cu, Ag, and Au) Clusters. The Journal of Physical Chemistry A 119:48, pages 11729-11736.
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Andrew C. Simmonett, Frank C. PickardIVIV, Henry F. SchaeferIIIIII & Bernard R. Brooks. (2014) An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald. The Journal of Chemical Physics 140:18.
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Matthew J. L. Mills & Paul L. A. Popelier. (2012) Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine. Theoretical Chemistry Accounts 131:3.
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François Dehez, János G. Ángyán, Ignacio Soteras Gutiérrez, F. Javier Luque, Klaus Schulten & Christophe Chipot. (2007) Modeling Induction Phenomena in Intermolecular Interactions with an Ab Initio Force Field. Journal of Chemical Theory and Computation 3:6, pages 1914-1926.
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S. Y. Liem & P. L. A. Popelier. (2003) High-rank quantum topological electrostatic potential: Molecular dynamics simulation of liquid hydrogen fluoride. The Journal of Chemical Physics 119:8, pages 4560-4566.
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János G. Ángyán, Christophe Chipot, François Dehez, Christof Hättig, Georg Jansen & Claude Millot. (2003) OPEP: A tool for the optimal partitioning of electric properties. Journal of Computational Chemistry 24:8, pages 997-1008.
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Nicolas Ferré & János G. Ángyán. (2002) Approximate electrostatic interaction operator for QM/MM calculations. Chemical Physics Letters 356:3-4, pages 331-339.
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P. L. A. Popelier, L. Joubert & D. S. Kosov. (2001) Convergence of the Electrostatic Interaction Based on Topological Atoms. The Journal of Physical Chemistry A 105:35, pages 8254-8261.
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P. L. A. Popelier & D. S. Kosov. (2001) Atom–atom partitioning of intramolecular and intermolecular Coulomb energy. The Journal of Chemical Physics 114:15, pages 6539-6547.
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Sarah L. Price. 2000. Reviews in Computational Chemistry. Reviews in Computational Chemistry 225 289 .
Bogumil Jeziorski & Krzysztof Szalewicz. 1998. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Christof Hättig. (1996) Recurrence relations for the direct calculation of spherical multipole interaction tensors and Coulomb-type interaction energies. Chemical Physics Letters 260:3-4, pages 341-351.
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Jean-Christophe Soetens & Claude Millot. (1995) Effect of distributing multipoles and polarizabilities on molecular dynamics simulations of water. Chemical Physics Letters 235:1-2, pages 22-30.
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