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Original Articles

Optimal Site Charge Models for Molecular Electrostatic Potentials

Pages 413-436 | Received 01 Jul 2003, Accepted 01 Feb 2004, Published online: 31 Jan 2007

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Graeme M. Day. (2011) Current approaches to predicting molecular organic crystal structures. Crystallography Reviews 17:1, pages 3-52.
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P. G. Karamertzanis & C. C. Pantelides. (2007) crystal structure prediction. II. Flexible molecules. Molecular Physics 105:2-3, pages 273-291.
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David H. BowskillIsaac J. SugdenStefanos KonstantinopoulosClaire S. AdjimanConstantinos C. Pantelides. (2021) Crystal Structure Prediction Methods for Organic Molecules: State of the Art. Annual Review of Chemical and Biomolecular Engineering 12:1, pages 593-623.
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Nikita М. Baraboshkin, Victor P. Zelenov, Alexandr V. Dzyabchenko, Ivan V. Fedyanin & Tatyana S. Pivina. (2019) X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-е][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO. Journal of Molecular Structure 1190, pages 135-143.
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Sofie Jakobsen & Frank Jensen. (2016) Searching the Force Field Electrostatic Multipole Parameter Space. Journal of Chemical Theory and Computation 12:4, pages 1824-1832.
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Maxim V. Ivanov, Marat R. Talipov & Qadir K. Timerghazin. (2015) Electrostatic point charge fitting as an inverse problem: Revealing the underlying ill-conditioning. The Journal of Chemical Physics 143:13.
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Matthew Habgood, Isaac J. Sugden, Andrei V. Kazantsev, Claire S. Adjiman & Constantinos C. Pantelides. (2015) Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures. Journal of Chemical Theory and Computation 11:4, pages 1957-1969.
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Manolis Vasileiadis, Constantinos C. Pantelides & Claire S. Adjiman. (2015) Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule. Chemical Engineering Science 121, pages 60-76.
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Mike Devereux, Shampa Raghunathan, Dmitri G. Fedorov & Markus Meuwly. (2014) A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 10:10, pages 4229-4241.
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Constantinos C. Pantelides, Claire S. Adjiman & Andrei V. Kazantsev. 2014. Prediction and Calculation of Crystal Structures. Prediction and Calculation of Crystal Structures 25 58 .
Jeffrey S. Tan, Stephan X. M. Boerrigter, Raymond P. Scaringe & Kenneth R. Morris. (2012) Core-shell potential-derived point charges. Journal of Computational Chemistry 33:9, pages 950-957.
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Graeme M. Day. 2012. Supramolecular Chemistry. Supramolecular Chemistry.
Anthony Ivan Day & J. Grant Collins. 2012. Supramolecular Chemistry. Supramolecular Chemistry.
Zhenyu Lu, Nengjie Zhou, Qin Wu & Yingkai Zhang. (2011) Directional Dependence of Hydrogen Bonds: A Density-Based Energy Decomposition Analysis and Its Implications on Force Field Development. Journal of Chemical Theory and Computation 7:12, pages 4038-4049.
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Majeed S. Shaik, Steven Y. Liem, Yongna Yuan & Paul L. A. Popelier. (2010) Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential. Physical Chemistry Chemical Physics 12:45, pages 15040.
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Jeffrey S. Tan, Stephan X. M. Boerrigter, Raymond P. Scaringe & Kenneth R. Morris. (2009) Application of error-ranked singular value decomposition for the determination of potential-derived atomic-centered point charges. Journal of Computational Chemistry 30:5, pages 733-742.
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Michael G. Darley & Paul L. A. Popelier. (2008) Role of Short-Range Electrostatics in Torsional Potentials. The Journal of Physical Chemistry A 112:50, pages 12954-12965.
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A. V. Dzyabchenko. (2008) A multipole approximation of the electrostatic potential of molecules. Russian Journal of Physical Chemistry A 82:5, pages 758-766.
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Raffaele Guido Della Valle, Elisabetta Venuti, Aldo Brillante & Alberto Girlando. (2008) Do Computed Crystal Structures of Nonpolar Molecules Depend on the Electrostatic Interactions? The Case of Tetracene. The Journal of Physical Chemistry A 112:5, pages 1085-1089.
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M. Rafat & P. L. A. Popelier. (2006) A convergent multipole expansion for 1,3 and 1,4 Coulomb interactions. The Journal of Chemical Physics 124:14.
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Michal Leszek Chodkiewicz. (2005) Compact multipolar representation of the electrostatic potential for flexible molecules. The Journal of Chemical Physics 122:22.
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Graeme M. Day, W. D. Sam Motherwell & William Jones. (2005) Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules:  Atomic Multipoles versus Point Charges. Crystal Growth & Design 5:3, pages 1023-1033.
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Panagiotis G. Karamertzanis & Constantinos C. Pantelides. (2004) Ab initio crystal structure prediction—I. Rigid molecules . Journal of Computational Chemistry 26:3, pages 304-324.
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Sarah L. Price & Louise S. Price. 2005. Intermolecular Forces and Clusters I. Intermolecular Forces and Clusters I 81 123 .
J. Abildskov & G.M. Kontogeorgis. (2004) Chemical Product Design. Chemical Engineering Research and Design 82:11, pages 1505-1510.
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