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RESEARCH PAPER · Journal of Chemical Theory and Computation · 2015

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Method

Geoffrey C. Martin-Noble, David J. Reilley, Luis M. Rivas, Matthew D. Smith, Joshua Schrier

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21 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

EQeq+C: An Empirical Bond-Order-Corrected Extended Charge Equilibration MethodOriginalMetal Ion Modeling Using Classical Mechanics390Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics16Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks17Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications29Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials124Bond Order Conservation Principle and Peculiarities of the Metal–Metal Bonding11Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood165The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation0Describing Molecular Polarizability by a Bond Capacity Model36The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation123Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges64Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes26Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks143Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution5Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations3Development of a Fluctuating Charge Model for Zinc-Containing Metalloproteins3PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks48Use of reactive force fields for the simulation of metallic nanoparticles0Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals2RETRACTED ARTICLE: Voltage-Induced Changes in the Transmission Spectrum and Optoelectronic Behavior of Hydrogen-Passivated Graphene Nanoribbons0The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1–1036

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  1. Metal Ion Modeling Using Classical Mechanics

    Chemical Reviews · 2017-01-03

    Pengfei Li, Kenneth M. Merz

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  2. Piezoelectric effects in boron nitride nanotubes predicted by the atomistic finite element method and molecular mechanics

    Nanotechnology · 2017-06-01

    Mat Tolladay, Dmitry S. Ivanov, Neil L. Allan, Fabrizio L. Scarpa

    Read original paper ↗ ·

  3. Molecular Modeling of Carbon Dioxide Adsorption in Metal-Organic Frameworks

    Elsevier eBooks · 2017-11-29

    Hongda Zhang, Benjamin J. Bucior, Randall Q. Snurr

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  4. Molecular Building Block-Based Electronic Charges for High-Throughput Screening of Metal–Organic Frameworks for Adsorption Applications

    Journal of Chemical Theory and Computation · 2017-12-11

    Edwin Argueta, Jeena Shaji, Arun Gopalan, Peilin Liao, Randall Q. Snurr, Diego A. Gómez‐Gualdrón

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  5. Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

    Journal of Chemical Theory and Computation · 2018-11-12

    Daniele Ongari, Peter G. Boyd, Özge Kadioglu, Amber Mace, Seda Keskın, Berend Smit

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  6. Bond Order Conservation Principle and Peculiarities of the Metal–Metal Bonding

    Inorganic Chemistry · 2018-11-27

    Elena Levi, Doron Aurbach, Carlo Gatti

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  7. Halogen Bonding: A Halogen-Centered Noncovalent Interaction Yet to Be Understood

    Inorganics · 2019-03-12

    Pradeep R. Varadwaj, Arpita Varadwaj, Helder M. Marques

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  8. The Role of Molecular Modeling & Simulation in the Discovery and Deployment of Metal-Organic Frameworks for Gas Storage and Separation

    ChemRxiv · 2019-03-27

    Árni Sturluson, Melanie T. Huynh, Alec R. Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colón, Yongchul G. Chung, Daniel W. Siderius, Cory M. Simon

    Read original paper ↗ ·

  9. Describing Molecular Polarizability by a Bond Capacity Model

    Journal of Chemical Theory and Computation · 2019-03-28

    Pier Paolo Poier, Frank Jensen

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  10. The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

    Molecular Simulation · 2019-08-08

    Árni Sturluson, Melanie T. Huynh, Alec R. Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colón, Yongchul G. Chung, Daniel W. Siderius, Cory M. Simon

    Read original paper ↗ ·

  11. Atomic Charge Calculator II: web-based tool for the calculation of partial atomic charges

    Nucleic Acids Research · 2020-04-28

    Tomáš Raček, Ondřej Schindler, Dominik Toušěk, Vladimír Horský, Karel Berka, Jaroslav Koča, Radka Svobodová Vařeková

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  12. Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes

    Journal of Chemical Theory and Computation · 2020-11-24

    Marina P. Oliveira, Maurice M. Andrey, Salomé R. Rieder, Leyla S. Kern, David F. Hahn, Sereina Riniker, Bruno A. C. Horta, Philippe H. Hünenberger

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  13. Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks

    Journal of Chemical Theory and Computation · 2021-03-19

    Srinivasu Kancharlapalli, Arun Gopalan, Maciej Harańczyk, Randall Q. Snurr

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  14. Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution

    ACS Omega · 2022-04-06

    Vincenzo Barone, Ivan Carnimeo, Giordano Mancini, Marco Pagliai

    Read original paper ↗ ·

  15. Charge equilibration model with shielded long-range Coulomb for reactive molecular dynamics simulations

    The Journal of Chemical Physics · 2023-07-24

    Udoka Nwankwo, Yi-Di Wang, Chi‐Hang Lam, Nicolas Onofrio

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  16. Development of a Fluctuating Charge Model for Zinc-Containing Metalloproteins

    Journal of Chemical Information and Modeling · 2024-01-10

    Luke Landry, Pengfei Li

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  17. PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks

    Journal of Chemical Theory and Computation · 2024-06-01

    Guobin Zhao, Yongchul G. Chung

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  18. Use of reactive force fields for the simulation of metallic nanoparticles

    Unknown journal · 2024-09-27

    Adam Lahouari

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  19. Parameterization of a Fluctuating Charge Model for Complexes Containing 3d Transition Metals

    The Journal of Physical Chemistry B · 2024-10-12

    Luke Landry, Pengfei Li

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  20. RETRACTED ARTICLE: Voltage-Induced Changes in the Transmission Spectrum and Optoelectronic Behavior of Hydrogen-Passivated Graphene Nanoribbons

    Physics of the Solid State · 2025-05-01

    Wenbo Li, Zishuo Cai, Hojat Allah Badehian

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  21. The bond capacity electronegativity equilibration charge model (EEQBC) for the elements Z = 1–103

    The Journal of Chemical Physics · 2025-06-03

    Thomas Froitzheim, Marcel Müller, Andreas Hansen, Stefan Grimme

    Read original paper ↗ ·
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