Reactive Force Fields


  • Emergence of Linnett's Double Quartets from a Model of Lewis Dots. Herzfeld J. Physical Chemistry Chemical Physics 25, 5423-5429 (2023) ..... selected by the editors as a "2023 HOT PCCP article".

  • A Carbon Is a Carbon Is a Carbon: Orbital-Free Simulations of Hydrocarbon Chemistry without Resort to Atom Types. Li J, Song X, Li P, Herzfeld J. Journal of Physical Chemistry A 126, 8468-8475 (2022).

  • Bending the Curve: Molecular Manifestations of Electron Anti-symmetry. Herzfeld J, Song X, Li J, Li P. Chemistry Open 10, 1197-1201 (2021).

  • Floating Orbitals Reconsidered: The Difference an Imaginary Part Can Make. Shen Z, Herzfeld J. ACS Omega 3, 10992-10998 (2018).

  • Chemistry with Semi-Classical Electrons: Reaction Trajectories Auto-Generated by Sub-Atomistic Force Fields. Bai C, Kale S, Herzfeld J. Chemical Science 8, 4203-4210 (2017) ..... featured in the Atlas of Science.

  • Special Pairs are Decisive in the Autoionization and Recombination of Water. Bai C, Herzfeld J. Journal of Physical Chemistry B 121, 4213-4219 (2017).

  • Exchange Potentials for Semi-Classical Electrons. Herzfeld J, Ekesan S. Physical Chemistry Chemical Physics 18, 30748-30753 (2016) ..... featured in the Atlas of Science.

  • Magnetism and Bond Order in Diatomic Molecules Described by Semi-Classical Electrons. Ekesan S, Lin DY, Herzfeld J. Journal of Physical Chemistry B 120, 6264-6269 (2016).

  • Surface Propensities of the Self-ions of Water. Bai C, Herzfeld J. ACS Central Science 2, 225-231 (2016).

  • Pointillist Rendering of Electron Charge and Spin Density Suffices to Replicate Trends in Atomic Properties. Ekesan S, Herzfeld J. Proceedings of the Royal Society A 471, 20150370 (2015).

  • Transferable Pseudoclassical Electrons for Aufbau of Atomic Ions. Ekesan S, Kale S, Herzfeld J. Journal of Computational Chemistry 35, 1159-1164 (2014).

  • Proton Defect Solvation and Dynamics in Aqueous Acid and Base. Kale S, Herzfeld J. Angewandte Chemie Int Ed 51, 11029-11032 (2012).

  • Natural Polarizability and Flexibility via Explicit Valency: the Case of Water. Kale S, Herzfeld J. Journal of Chemical Physics 136, 084109 (2012).

  • Soft Shifted Force Compensation for Strongly Ionic Systems. Kale S, Herzfeld J. Journal of Chemical Theory and Computation 7, 3620-3624 (2011).

  • Lewis-Inspired Representation of Dissociable Water in Clusters and Grotthuss Chains. Kale S, Herzfeld J, Dai S, Blank M. Journal of Biological Physics 38, 49-60 (2011).

  • Reactive MM: An efficient force field with explicit valence electron pairs. Kale S, Herzfeld J. American Chemical Society Meeting COMP 306 (March 2011).

  • Efficient reaction force field: From proton transport to simple organic reactions. Kale S, Herzfeld J. American Chemical Society Meeting PHYS 350 (August 2010).

  • A Simple Model for Amphiprotic Water and Proton Transfer Reactions. Kale S, Herzfeld J. Biophysical J. 96, 240A Supplement 1 (February 2009).

  • Applications of a simple reaction force field for polarization, H-bonding, and proton transfer in peptides and water. Kale S, Herzfeld J. American Chemical Society Meeting PHYS 308 (August 2008).

  • Monte Carlo simulations of neutral, protonated and deprotonated clusters of Lewis Water. Kale S, Dai SZ, Vugmeyster L, Blank M, Herzfeld J. American Chemical Society Meeting PHYS 64 (August 2007).

  • Efficient LEWIS potentials for water, its ions and other second row hydrides. Herzfeld J, Dai SZ, Blank M. American Chemical Society Meeting PHYS 544 (August 2007).

  • A model for polarizable and ionizable water. Herzfeld J, Blank M, Dai SZ. Biophysical J. 567A Suppl. S (January 2007).