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Advances in Physics: X Volume 4, 2019 - Issue 1

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Chemical accuracy in modeling halide ion hydration from many-body representations

Francesco PaesaniDepartment of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA;Materials Science and Engineering, University of CaliforniaSan Diego, La Jolla, CA, USA;San Diego Supercomputer Center, University of California San Diego, La Jolla, CA, USACorrespondence[email protected]
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Pushp BajajDepartment of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USAView further author information

Marc RieraDepartment of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USAView further author information

Article: 1631212 | Received 30 Jun 2018, Accepted 15 May 2019, Published online: 04 Jul 2019

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https://doi.org/10.1080/23746149.2019.1631212
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Kennet J. Rueda Espinosa, Alexei A. Kananenka & Alexander A. Rusakov. (2023) Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization. Journal of Chemical Theory and Computation 19:22, pages 7998-8012.
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Etienne Palos, Alessandro Caruso & Francesco Paesani. (2023) Consistent density functional theory-based description of ion hydration through density-corrected many-body representations. The Journal of Chemical Physics 159:18.
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Dustin R. Broderick & John M. Herbert. (2023) Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration. The Journal of Chemical Physics 159:17.
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Alexey Illarionov, Serzhan Sakipov, Leonid Pereyaslavets, Igor V. Kurnikov, Ganesh Kamath, Oleg Butin, Ekaterina Voronina, Ilya Ivahnenko, Igor Leontyev, Grzegorz Nawrocki, Mikhail Darkhovskiy, Michael Olevanov, Yevhen K. Cherniavskyi, Christopher Lock, Sean Greenslade, Subramanian KRS Sankaranarayanan, Maria G. Kurnikova, Jeffrey Potoff, Roger D. Kornberg, Michael Levitt & Boris Fain. (2023) Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions. Journal of the American Chemical Society 145:43, pages 23620-23629.
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Bozheng Dou, Zailiang Zhu, Ekaterina Merkurjev, Lu Ke, Long Chen, Jian Jiang, Yueying Zhu, Jie Liu, Bengong Zhang & Guo-Wei Wei. (2023) Machine Learning Methods for Small Data Challenges in Molecular Science. Chemical Reviews 123:13, pages 8736-8780.
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Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe & Francesco Paesani. (2023) MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase. Journal of Chemical Theory and Computation 19:12, pages 3551-3566.
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Etienne Palos, Saswata Dasgupta, Eleftherios Lambros & Francesco Paesani. (2023) Data-driven many-body potentials from density functional theory for aqueous phase chemistry. Chemical Physics Reviews 4:1.
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Ang Gao, Richard C. Remsing & John D. Weeks. (2023) Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions. The Journal of Physical Chemistry B 127:4, pages 809-821.
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Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary & Francesco Paesani. (2022) Hydration Structure of Na + and K + Ions in Solution Predicted by Data-Driven Many-Body Potentials . The Journal of Physical Chemistry B 126:45, pages 9349-9360.
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Alessandro Caruso, Xuanyu Zhu, John L. Fulton & Francesco Paesani. (2022) Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials. The Journal of Physical Chemistry B 126:41, pages 8266-8278.
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Jinfeng Liu, Jinggang Lan & Xiao He. (2022) Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks. The Journal of Physical Chemistry A 126:24, pages 3926-3936.
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Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani & Ali Hassanali. (2022) The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials. The Journal of Chemical Physics 156:19.
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Ethan F. Bull-Vulpe, Marc Riera, Andreas W. Götz & Francesco Paesani. (2021) MB-Fit: Software infrastructure for data-driven many-body potential energy functions. The Journal of Chemical Physics 155:12.
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Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu & Francesco Paesani. (2021) General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study. Journal of Chemical Theory and Computation 17:9, pages 5635-5650.
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Alessandro Caruso & Francesco Paesani. (2021) Data-driven many-body models enable a quantitative description of chloride hydration from clusters to bulk. The Journal of Chemical Physics 155:6, pages 064502.
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Vinícius Wilian D. Cruzeiro, Eleftherios Lambros, Marc Riera, Ronak Roy, Francesco Paesani & Andreas W. Götz. (2021) Highly Accurate Many-Body Potentials for Simulations of N 2 O 5 in Water: Benchmarks, Development, and Validation . Journal of Chemical Theory and Computation 17:7, pages 3931-3945.
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Timothy T. Duignan, Shawn M. Kathmann, Gregory K. Schenter & Christopher J. Mundy. (2021) Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes. Accounts of Chemical Research 54:13, pages 2833-2843.
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Kamal Wagle, Biswajit Santra, Puskar Bhattarai, Chandra Shahi, Mark R. Pederson, Koblar A. Jackson & John P. Perdew. (2021) Self-interaction correction in water–ion clusters. The Journal of Chemical Physics 154:9.
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John M. Herbert & Kevin Carter-Fenk. (2021) Electrostatics, Charge Transfer, and the Nature of the Halide–Water Hydrogen Bond. The Journal of Physical Chemistry A 125:5, pages 1243-1256.
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Marc Riera, Alan Hirales, Raja Ghosh & Francesco Paesani. (2020) Data-Driven Many-Body Models with Chemical Accuracy for CH 4 /H 2 O Mixtures . The Journal of Physical Chemistry B 124:49, pages 11207-11221.
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Nagaprasad Reddy Samala & Noam Agmon. (2020) Temperature and Nuclear Quantum Effects on the Stretching Modes of the Water Hexamer. The Journal of Physical Chemistry A 124:40, pages 8201-8208.
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Charlotte I. Lynch, Shanlin RaoMark S. P. Sansom. (2020) Water in Nanopores and Biological Channels: A Molecular Simulation Perspective. Chemical Reviews 120:18, pages 10298-10335.
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Eleftherios Lambros & Francesco Paesani. (2020) How good are polarizable and flexible models for water: Insights from a many-body perspective. The Journal of Chemical Physics 153:6.
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Timothy T. Duignan, Christopher J. Mundy, Gregory K. Schenter & X. S. Zhao. (2020) Method for Accurately Predicting Solvation Structure. Journal of Chemical Theory and Computation 16:8, pages 5401-5409.
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Dina Kussainova, Anirban Mondal, Jeffrey M. Young, Shuwen Yue & Athanassios Z. Panagiotopoulos. (2020) Molecular simulation of liquid–vapor coexistence for NaCl: Full-charge vs scaled-charge interaction models. The Journal of Chemical Physics 153:2.
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Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin AkterRajendra R. Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew & Juan E. Peralta. (2020) Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences 117:21, pages 11283-11288.
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Marc Riera, Eric P. Yeh & Francesco Paesani. (2020) Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study . Journal of Chemical Theory and Computation 16:4, pages 2246-2257.
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Ang Gao, Richard C. Remsing & John D. Weeks. (2020) Short solvent model for ion correlations and hydrophobic association. Proceedings of the National Academy of Sciences 117:3, pages 1293-1302.
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