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Matthew L. Brown, Jonathan M. Skelton & Paul L. A. Popelier. (2023) Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations. The Journal of Physical Chemistry A 127:7, pages 1702-1714.
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Benjamin C. B. Symons & Paul L. A. Popelier. (2022) Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water. Journal of Chemical Theory and Computation 18:9, pages 5577-5588.
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William Smith, Martyn Guest, Ilian Todorov & Paul Durham. (2020) Molecular simulation and the collaborative computational projects. The European Physical Journal H 45:4-5, pages 259-343.
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Yongna Yuan, Yan Ma, Dongxu Huo, Matthew J. L. Mills, Jiaxuan Wei, Wei Su & Ruisheng Zhang. (2020) Multipolar Description of Atom–Atom Electrostatic Interaction Energies in Single/Double-Stranded DNAs. The Journal of Physical Chemistry B 124:45, pages 10089-10103.
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Christian J. Burnham & Niall J. English. (2019) A New Relatively Simple Approach to Multipole Interactions in Either Spherical Harmonics or Cartesians, Suitable for Implementation into Ewald Sums. International Journal of Molecular Sciences 21:1, pages 277.
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Yongna Yuan, Zhuangzhuang Zhang, Matthew J. L. Mills, Rongjing Hu & Ruisheng Zhang. (2018) Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA. Journal of Chemical Information and Modeling 58:11, pages 2239-2254.
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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
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Carl Poelking & Denis Andrienko. (2016) Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment. Journal of Chemical Theory and Computation 12:9, pages 4516-4523.
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Toon Verstraelen, Steven Vandenbrande, Farnaz Heidar-Zadeh, Louis Vanduyfhuys, Veronique Van Speybroeck, Michel Waroquier & Paul W. Ayers. (2016) Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development. Journal of Chemical Theory and Computation 12:8, pages 3894-3912.
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Timothy L. Fletcher & Paul L. A. Popelier. (2015) Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine. Theoretical Chemistry Accounts 134:11.
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Carlos E. S. Bernardes & Abhinav Joseph. (2015) Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals. The Journal of Physical Chemistry A 119:12, pages 3023-3034.
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Ogaga G. Uzoh, Peter T. A. Galek & Sarah L. Price. (2015) Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals. Physical Chemistry Chemical Physics 17:12, pages 7936-7948.
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François Zielinski & Paul L. A. Popelier. (2014) Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study. Journal of Molecular Modeling 20:7.
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Timothy L. Fletcher, Shaun M. Kandathil & Paul L. A. Popelier. (2014) The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning. Theoretical Chemistry Accounts 133:7.
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Yongna Yuan, Matthew J L Mills & Paul LA Popelier. (2014) Multipolar electrostatics based on the Kriging machine learning method: an application to serine. Journal of Molecular Modeling 20:4.
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Salvatore Cardamone, Timothy J. Hughes & Paul L. A. Popelier. (2014) Multipolar electrostatics. Physical Chemistry Chemical Physics 16:22, pages 10367.
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Steven Y. Liem & Paul L. A. Popelier. (2014) The hydration of serine: multipole moments versus point charges. Physical Chemistry Chemical Physics 16:9, pages 4122.
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Christian Kramer, Tristan Bereau, Alexander Spinn, Klaus R. Liedl, Peter Gedeck & Markus Meuwly. (2013) Deriving Static Atomic Multipoles from the Electrostatic Potential. Journal of Chemical Information and Modeling 53:12, pages 3410-3417.
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Tristan Bereau, Christian Kramer & Markus Meuwly. (2013) Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. Journal of Chemical Theory and Computation 9:12, pages 5450-5459.
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Kaushik D. Nanda & Gregory J. O. Beran. (2013) What Governs the Proton Ordering in Ice XV?. The Journal of Physical Chemistry Letters 4:18, pages 3165-3169.
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Christian Kramer, Peter Gedeck & Markus Meuwly. (2013) Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. Journal of Chemical Theory and Computation 9:3, pages 1499-1511.
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Gregory J. O. Beran, Shuhao Wen, Kaushik Nanda, Yuanhang Huang & Yonaton Heit. 2014. Prediction and Calculation of Crystal Structures. Prediction and Calculation of Crystal Structures
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Christian Kramer, Peter Gedeck & Markus Meuwly. (2012) Atomic multipoles: Electrostatic potential fit, local reference axis systems, and conformational dependence. Journal of Computational Chemistry 33:20, pages 1673-1688.
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Matthew Habgood. (2012) Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid. Physical Chemistry Chemical Physics 14:25, pages 9195.
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Shuhao Wen, Kaushik Nanda, Yuanhang Huang & Gregory J. O. Beran. (2012) Practical quantum mechanics-based fragment methods for predicting molecular crystal properties. Physical Chemistry Chemical Physics 14:21, pages 7578.
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Shuhao Wen & Gregory J. O. Beran. (2011) Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization. Journal of Chemical Theory and Computation 7:11, pages 3733-3742.
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Steven Y. Liem, Majeed S. Shaik & Paul L. A. Popelier. (2011) Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments. The Journal of Physical Chemistry B 115:39, pages 11389-11398.
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Sol M. Mejía, Matthew J. L. Mills, Majeed S. Shaik, Fanor Mondragon & Paul L. A. Popelier. (2011) The dynamic behavior of a liquid ethanol–water mixture: a perspective from quantum chemical topology. Physical Chemistry Chemical Physics 13:17, pages 7821.
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Paul L. A. Popelier. 2012. Modern Charge-Density Analysis. Modern Charge-Density Analysis
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Panagiotis G. Karamertzanis, Paolo Raiteri & Amparo Galindo. (2010) The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration. Journal of Chemical Theory and Computation 6:5, pages 1590-1607.
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Majeed S. Shaik, Steven Y. Liem & Paul L. A. Popelier. (2010) Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential. The Journal of Chemical Physics 132:17.
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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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Sarah L. Price, Maurice Leslie, Gareth W. A. Welch, Matthew Habgood, Louise S. Price, Panagiotis G. Karamertzanis & Graeme M. Day. (2010) Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Physical Chemistry Chemical Physics 12:30, pages 8478.
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Michael Devereux, Nuria Plattner & Markus Meuwly. (2009) Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields. The Journal of Physical Chemistry A 113:47, pages 13199-13209.
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Chris M. Handley & Paul L. A. Popelier. (2009) Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning. Journal of Chemical Theory and Computation 5:6, pages 1474-1489.
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Nuria Plattner & Markus Meuwly. (2009) Higher order multipole moments for molecular dynamics simulations. Journal of Molecular Modeling 15:6, pages 687-694.
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Chris M. Handley, Glenn I. Hawe, Douglas B. Kell & Paul L. A. Popelier. (2009) Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning. Physical Chemistry Chemical Physics 11:30, pages 6365.
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