• C. M. Hylton-Farrington, R. C. Remsing, “Dynamic Local Symmetry Fluctuations of Electron Density in Halide Perovskites” submitted (2024) [ Link | PDF ]

• A. C. Thakur, R. C. Remsing, “Nuclear Quantum Effects in the Acetylene:Ammonia Plastic Co-crystal” J. Chem. Phys. (2024) [ Link | PDF ]

• H. S. Dhattarwal, R. Somni, R. C. Remsing, “Electronic paddle-wheels in a solid-state electrolyte” Nature Commun. (2024) [ Link | PDF ]

• R. C. Remsing, “Modeling Nuclear Quantum Effects on Long Range Electrostatics in Nonuniform Fluids” J. Chem. Phys. (2023) [ Link | PDF ]

• J. L. Banuelos, E. U. Borguet, G. E. Brown Jr., R. T. Cygan, J. J. DeYoreo, P. M. Dove, M.-P. Gaigeot, F. M. Geiger, J. M. Gibbs, V. H. Grassian, A. G. Ilgen, Y.-S. Jun, N. Kabengi, L. Katz, J. D. Kubicki, J. Lutzenkirchen, C. V. Putnis, R. C. Remsing, K. M. Rosso, G. Rother, M. Sulpizi, M. Villalobos, H. Zhang, “Oxide- and Silicate-Water Interfaces and Their Roles in Technology and the Environment” Chem. Rev. (2023) [ Link | PDF ]

• H. S. Dhattarwal, A. Gao, R. C. Remsing, “Dielectric Saturation in Water from a Long Range Machine Learning Model” J. Phys. Chem. B (2023) [ Link | PDF ]

• A. Gao, R. C. Remsing, J. D. Weeks, “Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions” J. Phys. Chem. B (2023) [ Link | PDF ]

• A. C. Thakur, R. C. Remsing, “Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan Conditions” ACS Earth & Space Chem. (2023) [ Link | PDF ]

• R. Wang, Y. Zou, R. C. Remsing, N. O. Ross, M. L. Klein, V. Carnevale, E. Borguet, “Superhydrophilicity of α-Alumina Surfaces Results from Tight Binding of Interfacial Waters to Specific Aluminols” J. Colloid Interface Sci. (2022) [ Link | ChemRxiv | PDF ]

• A. Le Donne, A. Tinti, E. Amayuelas, H. K. Kashyap, G. Camisasca, R. C. Remsing, R. Roth, Y. Grosu, S. Meloni, “Intrusion and extrusion of liquids in highly confining media: bridging fundamental research to applications” Adv. Phys.: X (2022) [ Link ]

• A. Gao, R. C. Remsing, “Self-Consistent Determination of Long-Range Electrostatics in Neural Network Potentials” Nature Commun. (2022) [ Link ]

• I. F. Mansoor, K. Dutton, D. A. Rothschild, R. C. Remsing, M. C. Lipke, “Uptake, Trapping, and Release of Organometallic Cations in Redox-Active Cationic Hosts” J. Am. Chem. Soc. (2021) [ Link | ChemRxiv ]

• J. L. Prelesnik , R. G. Alberstein, S. Zhang, H. Pyles, D. Baker, J. Pfaendtner, J. J. De Yoreo, F. A. Tezcan, R. C. Remsing, and C. J. Mundy, “Ion-dependent protein–surface interactions from intrinsic solvent response” Proc. Nat. Acad. Sci. (2021) [ Link | PDF ]

• A. C. Thakur, R. C. Remsing, “Distributed Charge Models of Liquid Methane and Ethane for Dielectric Effects and Solvation” Mol. Phys. (2021) [ Link | PDF ]

• R. K. Bhullar, M. J. Zdilla, M. L. Klein, R. C. Remsing, “Effect of water frustration on water oxidation catalysis in the nanoconfined interlayers of layered manganese oxides birnessite and buserite” J. Mater. Chem. A (2021) [ Link | PDF ]

• H. S. Dhattarwal, R. C. Remsing, H. K. Kashyap, “Intercalation-Deintercalation of Water-in-Salt Electrolyte in Nanoscale Hydrophobic Confinement” Nanoscale (2021) [ Link | PDF ]

• R. C. Remsing, J. E. Bates, “Effective Mass Path Integral Simulations of Quasiparticles in Condensed Phases” J. Chem. Phys. (2020) [ Link | PDF ]

• M. W. C. Dharma-wardana, D. D. Klug, R. C. Remsing, “Liquid-Liquid Phase Transitions in Silicon” Phys. Rev. Lett. (2020) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, “A New Perspective on Lone Pair Dynamics in Halide Perovskites” APL Materials (2020) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, “Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon” J. Phys. Chem. B (2020) [ Link | PDF ]

• R. Zhao, R. C. Remsing, J. D. Weeks, “Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water” J. Stat. Phys. (2020) [ Link | PDF ]

• H. S. Dhattarwal, R. C. Remsing, H. K. Kashyap, “How Flexibility of Nanoscale Solvophobic Confining Material Promotes Capillary Evaporation of Ionic Liquids” J. Phys. Chem. C (2020) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, “Lone Pair Rotational Dynamics in Solids” Phys. Rev. Lett. (2020) [ Link | PDF ]

• A. Gao, R. C. Remsing, J. D. Weeks “Short Solvent Model for Ion Correlations and Hydrophobic Association” Proc. Nat. Acad. Sci. (2020) [ Link | PDF ]

• R. C. Remsing, “Playing the Long Game Wins the Cohesion-Adhesion Rivalry” Proc. Nat. Acad. Sci. (2019) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, “Halogen Bond Structure and Dynamics from Molecular Simulations” J. Phys. Chem. B (2019) [ Link | PDF ]

• R. Wang, M. DelloStritto, R. C. Remsing, V. Carnevale, M. L. Klein, E. Borguet, “Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface” J. Phys. Chem. C (2019) [ Link | PDF ]

• J. Ning, J. W. Furness, Y. Zhang, A. C. Thenuwara, R. C. Remsing, M. L. Klein, D. R. Strongin, J. Sun, “Tunable Catalytic Activity of Cobalt-Intercalated Layered MnO2 for Water Oxidation through Confinement and Local Order” J. Catal. (2019) [ Link | PDF ]

• Z. Jiang, R. C. Remsing, N. B. Rego, A. J. Patel, “Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes,” J. Phys. Chem. B (2019) [ Link | PDF ]

• R. C. Remsing, J. D. Weeks, “The Influence of Distant Boundaries on the Solvation of Charged Particles,” J. Stat. Phys. (2019) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, "Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory," J. Phys. Chem. A (2019) [ Link | PDF ]

• R. C. Remsing, J. Sun, U. V. Waghmare, M. L. Klein, "Bonding in the metallic molecular solid α-Gallium," Mol. Phys. (2018) [ Link | PDF ]

• R. C. Remsing, J. D. Weeks, "Alchemical Free Energy Calculations and Umbrella Sampling with Local Molecular Field Theory," J. Theor. Comput. Chem. (2018) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, J. Sun, "Refined Description of Liquid and Supercooled Silicon from Ab Initio Simulations," Phys. Rev. B, (2018) [ Link | PDF ]

• Z. Zhang, R. C. Remsing, H. Chakraborty, M. L. Klein, S. Ren, "Light-Induced Dilation in Nanosheets of Charge-Transfer Complexes," Proc. Nat. Acad. Sci. (2018) [ Link | PDF | Press | Press ]

• R. C. Remsing, E. Xi, A. J. Patel, "Protein Hydration Thermodynamics: The Influence of Flexibility and Salt on Hydrophobin II Hydration," J. Phys. Chem. B (2018) [ Link | PDF ]

• R. C. Remsing, T. T. Duignan, M. D. Baer, G. K. Schenter, C. J. Mundy, J. D. Weeks, "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions," . Phys. Chem. B (2018) [ Link | PDF ]

• G. Shrivastav, R. C. Remsing, H. K. Kashyap, "Capillary Evaporation of the Ionic Liquid [EMIM][BF4] in Nanoscale Solvophobic Confinement," J. Chem. Phys. (2018) [ Link | PDF ]

• M. Chen, H.-Y. Ko, R. C. Remsing, M. F. Calegari Andrade, B. Santra, Z. Sun, A. Selloni, R. Car, M. L. Klein, J. P. Perdew, X. Wu, "Ab Initio Theory and Modeling of Water," Proc. Natl. Acad. Sci. (2017) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, J. Sun, "Dependence of the Structure and Dynamics of Liquid Silicon on the Choice of Density Functional Approximation," Phys. Rev. B (2017) [ Link | PDF ]

• R. C. Remsing, M. L. Klein, "Solvation Dynamics in Water Confined within Layered Manganese Dioxide," Chem. Phys. Lett. (2017) [ Link | PDF ]

• Q. Kang, L. Vernisse, R. C. Remsing, S. L. Shumlas, E. B. Cerkez, A. C. Thenuwara, I. G. McKendry, M. L. Klein, E. Borguet, M. J. Zdilla, D. R. Strongin, "Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction," J. Am. Chem. Soc. (2017) [ Link | PDF ]

• K. K. Bejagam, R. C. Remsing, M. L. Klein, S. Balasubramanian, "Understanding the Self-Assembly of Amino Ester-Based Benzene-1,3,5-Tricarboxamides using Molecular Dynamics Simulations," Phys. Chem. Chem. Phys. (2017) [ Link | PDF ]

• R. C. Remsing, U. V. Waghmare, M. L. Klein, "Thermal Ripples in Model Molybdenum Disulfide Monolayers," Z. anorg. allg. Chem. (2017) [ Link | PDF ]

• B. Xu, H. Chakraborty, R. C. Remsing, M. L. Klein, S. Ren, "A Free-Standing Molecular Spin-Charge Converter for Ubiquitous Magnetic-Energy Harvesting," Adv. Mater. (2017) [Link | PDF]

• J. Sun, R. C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M. L. Klein, J. P. Perdew, "Accurate First-Principles Structures and Energies of Diversely-Bonded Systems from an Efficient Density Functional," Nature Chem. (2016) [ Link | PDF | Commentary ]

• R. C. Remsing, J. D. Weeks, "On the Role of Local Response in Ion Solvation: Born Theory and Beyond," J. Phys. Chem. B (2016) [ Link | PDF ]

• A. C. Thenuwara, E. B. Cerkez, S. L. Shumlas, N. H. Attanayake, I. G. McKendry, L. Frazer, E. Borguet, Q. Kang, R. C. Remsing, M. L. Klein, M. J. Zdilla, J. Sun, D. R. Strongin, "Enhanced Electrocatalytic Water Oxidation in Birnessite via Nickel Intercalation," Angew. Chem. (2016) [ Link | PDF ]

• R. C. Remsing, S. Liu, J. D. Weeks, "Long-Ranged Contributions to Solvation Free Energies From Theory and Short-Ranged Models," Proc. Natl. Acad. Sci. (2016) [ Link | PDF ]

• E. Xi, R. C. Remsing, A. J. Patel, "Sparse Sampling of Water Density Fluctuations in Interfacial Environments," J. Chem. Theor. Comput. (2016) [ Link | PDF ]

• R. C. Remsing, I. G. McKendry, D. R. Strongin, M. L. Klein, M. J. Zdilla, "Frustrated Solvation Structures Can Enhance Electron Transfer Rates," J. Phys. Chem. Lett. (2015) [ Link | PDF ]

• R. C. Remsing, E. Xi, R. Ranganathan, S. Sharma, P. G. Debenedetti, S. Garde, A. J. Patel, "Pathways to Dewetting in Hydrophobic Confinement," Proc. Natl. Acad. Sci. (2015) [ Link | PDF | Press ]

• R. C. Remsing, J. D. Weeks, "Hydrophobicity Scaling of Aqueous Interfaces by an Electrostatic Mapping," J. Phys. Chem. B (2015) [ Link | PDF ]

• R. C. Remsing, A. J. Patel, "Water Density Fluctuations Relevant to Hydrophobic Hydration are Unaltered by Attractions," J. Chem. Phys. (2015) [ Link | PDF ]

• R. C. Remsing, M. D. Baer, G. K. Schenter, C. J. Mundy, J. D. Weeks, "The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models," J. Phys. Chem. Lett. (2014) [ Link | PDF ]

• R. C. Remsing, J. D. Weeks, "Dissecting Hydrophobic Hydration and Association," J. Phys. Chem. B (2013) [ Link | PDF ]

• R. C. Remsing, J. D. Weeks, "Deconstructing Classical Water Models at Interfaces and in Bulk," J. Stat. Phys. (2011) [ Link | PDF ]

• R. C. Remsing, I. D. Petrik, Z. Liu, G. Moyna, "Comment on 'NMR Spectroscopic Studies of Cellobiose Solvation in EmimAc Aimed to Understand the Dissolution Mechanism of Cellulose in Ionic Liquids'..." Phys. Chem. Chem. Phys. (2010) [ Link | PDF ]

• Z. Liu, R. C. Remsing, G. Moyna, V. Pophristic, "Hydrogen Bonding in ortho-Substituted Arylamides: The Influence of Protic Solvents," J. Phys. Chem. B (2009) [ Link | PDF ]

• R. C. Remsing, G. Hernandez, R. P. Swatloski, W. W. Wassefski, R. D. Rogers, G. Moyna, "Solvation of Carbohydrates in N-N'-Dialkylimidazolium Ionic Liquids: Insights from NMR Experiments," J. Phys. Chem. B (2008) [ Link | PDF ]

• R. C. Remsing, Z. Liu, I. V. Sergeyev, G. Moyna, "Solvation and Aggregation of N-N'-Dialkylimidazolium Ionic Liquids: A Multinuclear NMR Spectroscopy and Molecular Dynamics Study," J. Phys. Chem. B (2008) [ Link | PDF ]

• R. C. Remsing, J. L. Wildin, A. L. Rapp, G. Moyna, "Hydrogen Bonds in Ionic Liquids Revisited: 35/37Cl NMR Studies of Deuterium Isotope Effects in 1-n-Butyl-3-Methylimidazolium Chloride," J. Phys. Chem. B (2007) [ Link | PDF ]

• A. Khrizman, R. D. Slack, R. C. Remsing, S. Little, V. Yardley, G. Moyna, "Synthesis and In Vitro Protozoocidal Evaluation of Novel Diazobicyclic Tropolone Derivatives," Archiv der Pharmazie (2007) [ Link | PDF ]

• D. A. Fort, R. C. Remsing, R. P. Swatloski, P. Moyna, G. Moyna, R. D. Rogers, "Can Ionic Liquids Dissolve Wood? Processing and Analysis of Lignocellulosic Material with 1-n-Butyl-3-Methylimidazolium Chloride," Green Chem. (2007) [ Link | PDF ]

• R. C. Remsing, R. P. Swatloski, R. D. Rogers, G. Moyna, "Mechanism of Cellulose Dissolution in the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride: A 13C and 35/37Cl NMR Relaxation Study on Model Systems," Chem. Commun. (2006) [ Link | PDF ]

Book Chapters

• I. D. Petrik, R. C. Remsing, Z. Liu, B. B. O'Brien, G. Moyna, "Solvation of Carbohydrates in N-N'-Dialkylimidazolium Ionic Liquids: Insights from Multinuclear NMR Spectroscopy and Molecular Dynamics Simulations," Ionic Liquids: From Knowledge to Application (2009) [ Link | PDF ]

• Z. Liu, R. C. Remsing, P. B. Moore, G. Moyna, "Molecular Dynamics Study of the Mechanism of Cellulose Dissolution in the Ionic Liquid 1-n-Butyl-3-Methylimidazolium Chloride," Ionic Liquid IV: Not Just Solvent Anymore (2007) [ Link | PDF ]

Theses

• R. C. Remsing, "From Structure to Thermodynamics with Local Molecular Field Theory" Ph.D. Thesis, University of Maryland (2013) [PDF]