Biomolecular Modeling & Design

Remsing, Richard

Rick RemsingAssistant Professor

Research Synopsis: Theoretical / Computational

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(848) 445-3245

 

 

  

Research Summary

(Group Webpage)

Research in the Remsing Group seeks to develop and apply theoretical and computational tools at the intersection of quantum chemistry and statistical mechanics. We use these approaches to make predictions and uncover strategies for controlling chemistry and material properties. We are particularly interested in the mechanisms governing reactivity and the transport of energy, charge, and matter in complex molecular systems for applications in renewable and sustainable energy, catalysis, and nanotechnology. Students interested in any of these areas are encouraged to contact Rick to learn more!

Recent Publications

(Google Scholar)
  • “A New Perspective on Lone Pair Dynamics in Halide Perovskites.” Remsing, R. C.; Klein, M. L.; APL Materials 2020
  • “Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon.” Remsing, R. C.; Klein, M. L.; J. Phys. Chem. B 2020
  • “Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water.” Zhao, R.; Remsing, R.C.; Weeks, J. D.; J. Stat. Phys. 2020
  • “How Flexibility of Nanoscale Solvophobic Confining Material Promotes Capillary Evaporation of Ionic Liquids.” Dhattarwal, H. S.; Remsing, R. C.; Kashyap, H. K.; J. Phys. Chem. C 2020
  • “Lone Pair Rotational Dynamics in Solids.” Remsing, R. C.; Klein, M. L.; Phys. Rev. Lett. 2020
  • “Short Solvent Model for Ion Correlations and Hydrophobic Association” Gao, A.; Remsing, R. C.; Weeks, J. D.; Proc. Nat. Acad. Sci. 2020
  • "Playing the Long Game Wins the Cohesion-Adhesion Rivalry." Remsing, R. C.; Proc. Nat. Acad. Sci. 2019
  • "Halogen Bond Structure and Dynamics from Molecular Simulations". Remsing, R. C.; Klein, M. L.; J. Phys. Chem. B 2019.
  • “Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory”. Remsing, R. C.; Klein, M. L.; J. Phys. Chem. A 2019.
  • “Tunable Catalytic Activity of Cobalt-Intercalated Layered MnO2 for water oxidation through Confinement and Local Order”. Ning, J.; Furness, J. W.; Zhang, Y.; Thenuwara, A. C.; Remsing, R. C.; Klein, M. L.; Strongin, D. R.; Sun, J.; J. Catal. 2019.
  • "The Influence of Distant Boundaries on the Solvation of Charged Particles". Remsing, R. C.; Weeks, J. D.; J. Stat. Phys. 2019.
  • "Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes". Jiang, Z.; Remsing, R. C.; Rego, N. B.; Patel, A. J.; J. Phys. Chem. B 2019.
  •  “Bonding in the Metallic Molecular Solid alpha-Gallium”. Remsing, R. C.; Sun, J.; Waghmare, U. V.; Klein, M. L.; Mol. Phys. 2018. 
  • "Capillary Evaporation of the Ionic Liquid [Emim][BF4] in Nanoscale Solvophobic Confinement". Shrivastav, G.; Remsing, R. C., Kashyap, H. K.; J. Chem. Phys. 2018.
  • "Alchemical Free Energy Calculations and Umbrella Sampling with Local Molecular Field Theory". Remsing, R. C.; Weeks, J. D.; J. Theor. Comput. Chem. 2018.
  •  “A Refined Description of Liquid and Supercooled Silicon from Ab Initio Simulations”Remsing, R. C.; Klein, M. L., Sun, J.; Phys. Rev. B 2018. 
  • “Light-Induced Dilation in Nanosheets of Charge-Transfer Complexes”. Zhang, Z.; Remsing, R. C.; Chakraborty, H.; Klein, M. L.; Ren, S.; Proc. Nat. Acad. Sci. 2018.
  • “Protein Hydration Thermodynamics: The Influence of Flexibility and Salt on Hydrophobin II Hydration”. Remsing, R. C.; Xi, E.; Patel, A. J.; J. Phys. Chem. B 2018.
  • “Ab Initio Theory and Modeling of Water”. Chen, M.; Ko, H.-Y.; Remsing, R. C.; Calegari Andrade, M. F.; Santra, B.; Sun, Z.; Selloni, A.; Car, R.; Klein, M. L.; Perdew, J. P.; Wu, X.; Proc. Nat. Acad. Sci. 2017.
  • “Dependence of the Structure and Dynamics of Liquid Silicon on the Choice of Density Functional Approximation”. Remsing, R. C.; Klein, M. L.; Sun, J.; Phys. Rev. B 2017.
  •  “Solvation Dynamics of Water Confined within Layered Manganese Dioxide”. Remsing, R. C.; Klein, M. L.; Chem. Phys. Lett. 2017.
  • “Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction”. Kang, Q.; Vernisse, L.; Remsing, R. C.; Shumlas, S. L.; Cerkez, E. B.; Thenuwara, A. C.; McKendry, I. G.; Klein, M. L.; Borguet, E.; Zdilla, M. J.; Strongin, D. R.; J. Am. Chem. Soc. 2017.
  • “Self-Assembly of Amino Ester-Based Benzene-1,3,5-Tricarboxamides: A Molecular Dynamics Study”. Bejagam, K. K.; Remsing, R. C.; Klein, M. L.; Balasubramanian, S.; Phys. Chem. Chem. Phys. 2017.

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