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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 88, 1996 - Issue 1
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Original Articles

Intermolecular interaction energies by topologically partitioned electric properties. 1. Electrostatic and induction energies in one-centre and multicentre multipole expansions

GEORG JANSEN
Pages 69-92 | Published online: 03 Dec 2010

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Martin Torheyden & Georg Jansen. (2006) A new potential energy surface for the water dimer obtained from separate fits of electrostatic, induction, dispersion and exchange energy contributions. Molecular Physics 104:13-14, pages 2101-2138.
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JEAN-CHRISTOPHE SOETENS, GEORG JANSEN & CLAUDE MILLOT. (1999) Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model. Molecular Physics 96:7, pages 1003-1012.
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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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ANTHONY J. STONE, CHRISTOF HÄTTIG, GEORG JANSEN & JÀNOS G. ÀNGYÀ. (1996) Transferability of topologically partitioned polarizabilities: the case of n-alkanes. Molecular Physics 89:2, pages 595-605.
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Articles from other publishers (32)

Raphael F. Ligorio, Jose L. Rodrigues, Anatoly Zuev, Leonardo H. R. Dos Santos & Anna Krawczuk. (2022) Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules. Physical Chemistry Chemical Physics 24:48, pages 29495-29504.
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Angelika Jabłuszewska, Anna Krawczuk, Leonardo H. R. Dos Santos & Piero Macchi. (2020) Accurate Modelling of Group Electrostatic Potential and Distributed Polarizability in Dipeptides. ChemPhysChem 21:19, pages 2155-2165.
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Alston J. Misquitta & Anthony J. Stone. (2018) ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure. Theoretical Chemistry Accounts 137:11.
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Tomasz Seidler, Anna Krawczuk, Benoît Champagne & Katarzyna Stadnicka. (2016) QTAIM-Based Scheme for Describing the Linear and Nonlinear Optical Susceptibilities of Molecular Crystals Composed of Molecules with Complex Shapes. The Journal of Physical Chemistry C 120:8, pages 4481-4494.
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Leonardo H. R. Dos Santos, Anna Krawczuk & Piero Macchi. (2015) Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates. The Journal of Physical Chemistry A 119:13, pages 3285-3298.
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Alston J. Misquitta, Anthony J. Stone & Farhang Fazeli. (2014) Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure. Journal of Chemical Theory and Computation 10:12, pages 5405-5418.
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Paulina M. Dominiak, Enrique Espinosa & János G. Ángyán. 2012. Modern Charge-Density Analysis. Modern Charge-Density Analysis 387 433 .
Maxim Tafipolsky, Saeed Amirjalayer & Rochus Schmid. (2010) Atomistic theoretical models for nanoporous hybrid materials. Microporous and Mesoporous Materials 129:3, pages 304-318.
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Gareth W. A. WelchPanagiotis G. KaramertzanisAlston J. MisquittaAnthony J. StoneSarah L. Price. (2008) Is the Induction Energy Important for Modeling Organic Crystals?. Journal of Chemical Theory and Computation 4:3, pages 522-532.
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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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Setsuko Nakagawa, Pekka Mark & Hans Ågren. (2007) Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields. Journal of Chemical Theory and Computation 3:6, pages 1947-1959.
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Fazle Rob, Rafał Podeszwa & Krzysztof Szalewicz. (2007) Electrostatic interaction energies with overlap effects from a localized approach. Chemical Physics Letters 445:4-6, pages 315-320.
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Setsuko Nakagawa. (2007) Polarizable model potential function for nucleic acid bases. Journal of Computational Chemistry 28:9, pages 1538-1550.
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H. Reis, M. G. Papadopoulos & A. Grzybowski. (2006) Computer Simulation of the Linear and Nonlinear Optical Susceptibilities of p -Nitroaniline in Cyclohexane, 1,4-Dioxane, and Tetrahydrofuran in Quadrupolar Approximation. II. Local Field Effects and Optical Susceptibilitities . The Journal of Physical Chemistry B 110:37, pages 18537-18552.
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Tomás Rocha-Rinza & Jesús Hernández-Trujillo. (2006) The nature of benzene–cation interactions from the topology of the electron distribution. Chemical Physics Letters 422:1-3, pages 36-40.
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Christophe Chipot & János G. Ángyán. (2005) Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms. New J. Chem. 29:3, pages 411-420.
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M. in het Panhuis, R. W. Munn & P. L. A. Popelier. (2004) Distributed polarizability analysis for para -nitroaniline and meta -nitroaniline: Functional group and charge-transfer contributions . The Journal of Chemical Physics 120:24, pages 11479-11486.
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Celeste Sagui, Pawel Pomorski, Thomas A. Darden & Christopher Roland. (2004) Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations . The Journal of Chemical Physics 120:9, pages 4530-4544.
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Celeste Sagui, Lee G. Pedersen & Thomas A. Darden. (2004) Towards an accurate representation of electrostatics in classical force fields: Efficient implementation of multipolar interactions in biomolecular simulations. The Journal of Chemical Physics 120:1, pages 73-87.
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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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Silvia Pérez-Casas, Jesús Hernández-Trujillo & Miguel Costas. (2003) Experimental and Theoretical Study of Aromatic−Aromatic Interactions. Association Enthalpies and Central and Distributed Multipole Electric Moments Analysis. The Journal of Physical Chemistry B 107:17, pages 4167-4174.
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Andreas Heßelmann & Georg Jansen. (2002) Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn–Sham density functional theory. Chemical Physics Letters 362:3-4, pages 319-325.
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M. in het Panhuis, P. L. A. Popelier, R. W. Munn & J. G. Ángyán. (2001) Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond. The Journal of Chemical Physics 114:18, pages 7951-7961.
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Ola Engkvist, Per-Olof Åstrand & Gunnar Karlström. (2000) Accurate Intermolecular Potentials Obtained from Molecular Wave Functions:  Bridging the Gap between Quantum Chemistry and Molecular Simulations. Chemical Reviews 100:11, pages 4087-4108.
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H. Reis, M. G. Papadopoulos, C. Hättig, J. G. Ángyán & R. W. Munn. (2000) Distributed first and second order hyperpolarizabilities: An improved calculation of nonlinear optical susceptibilities of molecular crystals. The Journal of Chemical Physics 112:14, pages 6161-6172.
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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.
Jerzy Cioslowski. 1998. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Jean-Christophe Soetens, Claude Millot, Christophe Chipot, Georg Jansen, János G. Ángyán & Bernard Maigret. (1997) Effect of Polarizability on the Potential of Mean Force of Two Cations. The Guanidinium−Guanidinium Ion Pair in Water. The Journal of Physical Chemistry B 101:50, pages 10910-10917.
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Bernard Silvi, Armando Beltrán & Juan Andrés. (1997) Periodic Hartree-Fock calculation of the A1g (Tz) and Eg (Tx, Ty) phonon modes in ice VIII. Journal of Molecular Structure 436-437, pages 443-449.
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Christof Hättig. (1997) On the calculation of derivatives for Coulomb-type interaction energies and general anisotropic pair potentials. Chemical Physics Letters 268:5-6, pages 521-530.
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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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