502 citations · 1k across the 26 of their papers we have counts for
29 papers
Octahedral tilting and B-site off-centering in halide perovskites are not coupled
Colin M. Hylton-Farrington, Richard C. Remsing
Metal halide perovskites show exceptional potential for solar energy, thermoelectrics, catalysis, and other photochemical technologies, with performance rooted in electronic struct…
Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water
Renjie Zhao, Richard C. Remsing, John D. Weeks
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideal…
Electronic Paddlewheels Impact the Dynamics of Superionic Conduction in AgI
Harender S. Dhattarwal, Richard C. Remsing
Solid-state ion conductors hold promise as next generation battery materials. To realize their full potential, an understanding of atomic-scale ion conduction mechanisms is needed,…
Quantum Tunneling Could Enable Proton Transfer Reactions on Titan
Henry W. Longo, Richard C. Remsing
The surface of Titan, Saturn's largest moon, is rich in organics and is often suggested to model early Earth environments. Titan's surface is cold, at a temperature of approximatel…
Molecular Structure and Rotational Dynamics in the Acetonitrile:Acetylene (1:2) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The surface of Saturn's moon Titan is coated with small molecule organic solids termed cryominerals. Cryominerals play an analogous role to minerals on Earth in Titan's surface geo…
Dynamic Local Symmetry Fluctuations of Electron Density in Halide Perovskites
Colin M. Hylton-Farrington, Richard C. Remsing
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical application…
Nuclear Quantum Effects in the Acetylene:Ammonia Plastic Co-crystal
Atul C. Thakur, Richard C. Remsing
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state poi…
Modeling Nuclear Quantum Effects on Long Range Electrostatics in Nonuniform Fluids
Richard C. Remsing
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at amb…
Electronic paddle-wheels in a solid-state electrolyte
Harender S. Dhattarwal, Rahul Somni, Richard C. Remsing
Solid-state superionic conductors (SSICs) are promising alternatives to liquid electrolytes in batteries and other energy storage technologies. The rational design of SSICs and ult…
Dielectric Saturation in Water from a Long Range Machine Learning Model
Harender S. Dhattarwal, Ang Gao, Richard C. Remsing
Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical forc…
Molecular Structure, Dynamics, and Vibrational Spectroscopy of the Acetylene:Ammonia (1:1) Plastic Co-Crystal at Titan Conditions
Atul C. Thakur, Richard C. Remsing
The Saturnian moon Titan has a thick, organic-rich atmosphere, and condensed phases of small organic molecules are anticipated to be stable on its surface. Of particular importance…
Self-Consistent Determination of Long-Range Electrostatics in Neural Network Potentials
Ang Gao, Richard C. Remsing
Machine learning has the potential to revolutionize the field of molecular simulation through the development of efficient and accurate models of interatomic interactions. In parti…
Distributed Charge Models of Liquid Methane and Ethane for Dielectric Effects and Solvation
Atul C. Thakur, Richard C. Remsing
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk…
Liquid-liquid Phase transitions in silicon
M. W. C. Dharma-wardana, Dennis D. Klug, Richard C. Remsing
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate…
Effective Mass Path Integral Simulations of Quasiparticles in Condensed Phases
Richard C. Remsing, Jefferson E. Bates
The quantum many-body problem in condensed phases is often simplified using a quasiparticle description, such as effective mass theory for electron motion in a periodic solid. Thes…
Molecular Simulation of Covalent Bond Dynamics in Liquid Silicon
Richard C. Remsing, Michael L. Klein
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of th…
Lone Pair Rotational Dynamics in Solids
Richard C. Remsing, Michael L. Klein
Traditional classifications of crystalline phases focus on nuclear degrees of freedom. Through examination of both electronic and nuclear structure, we introduce the concept of an…
Halogen Bond Structure and Dynamics from Molecular Simulations
Richard C. Remsing, Michael L. Klein
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understandin…
The Influence of Distant Boundaries on the Solvation of Charged Particles
Richard C. Remsing, John D. Weeks
The long-ranged nature of the Coulomb potential requires a proper accounting for the influence of even distant electrostatic boundaries in the determination of the solvation free e…
Characterizing Solvent Density Fluctuations in Dynamical Observation Volumes
Zhitong Jiang, Richard C. Remsing, Nicholas B. Rego +1
Hydrophobic effects drive diverse aqueous assemblies, such as micelle formation or protein folding, wherein the solvent plays an important role. Consequently, characterizing the fr…
Exponential Scaling of Water Exchange Rates with Ion Interaction Strength from the Perspective of Dynamic Facilitation Theory
Richard C. Remsing, Michael L. Klein
Water exchange reactions around ionic solutes are ubiquitous in aqueous solution-phase chemistry. However, the extreme sensitivity of exchange rates to perturbations in the chemist…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…
Sparse Sampling of Water Density Fluctuations in Interfacial Environments
Erte Xi, Richard C. Remsing, Amish J. Patel
The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the e…
SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…