Preprints

Lubricin’s Mucin Domain Has Strong Polyproline Type-II Helical Character
Lubricin is a glycoprotein that is crucial for maintaining joint health by preventing joint wear by reducing joint friction in the …
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Lubricin’s Mucin Domain Has Strong Polyproline Type-II Helical Character
FastConformation: A Standalone ML-Based Toolkit for Modeling and Analyzing Protein Conformational Ensembles at Scale
Deep learning approaches like AlphaFold 2 (AF2) have revolutionized structural biology by accurately predicting the ground state …
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FastConformation: A Standalone ML-Based Toolkit for Modeling and Analyzing Protein Conformational Ensembles at Scale
Steady-State Statistics of Classical Nonlinear Dynamical Systems from Noisy Intermediate-Scale Quantum Devices
Classical nonlinear dynamical systems are often characterized by their steady-state probability distribution functions (PDFs). …
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Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow …
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Quantum Hardware-Enabled Molecular Dynamics via Transfer Learning
Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety …
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Compound Mutations in the Abl1 Kinase Cause Inhibitor Resistance by Shifting DFG Flip Mechanisms and Relative State Populations
The intrinsic dynamics of most proteins are central to their function. Protein tyrosine kinases such as Abl1 undergo significant …
DOI
Modeling Stochastic Chemical Kinetics on Quantum Computers
The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical …
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Published Works

A many-body characterization of the fundamental gap in monolayer CrI3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the …
DOI
A many-body characterization of the fundamental gap in monolayer CrI3
Mobility of Four Isostructural Regions Drives Isoform-Specific Properties of Plant LPOR

Light-dependent protochlorophyllide oxidoreductase (LPOR) is a photocatalytic enzyme in the chlorophyll (Chl) biosynthetic pathway that …

DOI
Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo
Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of …
DOI
Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo
Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in …
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Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
Disentangling the Physics of the Attractive Hubbard Model via the Accessible and Symmetry-Resolved Entanglement Entropies
The complicated ways in which electrons interact in many-body systems such as molecules and materials have long been viewed through the …
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Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the …
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High-Throughput Prediction of Protein Conformational Distributions with Subsampled AlphaFold2
This paper presents a novel approach for predicting the relative populations of protein conformations using AlphaFold 2, an AI-powered …
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Atomistic Descriptor Optimization Using Complementary Euclidean and Geodesic Distance Information
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models …
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Enabling Pd Catalytic Selectivity via Engineering Intermetallic Core@Shell Structure
Core@shell nanoparticles (NPs) have been widely explored to enhance catalysis due to the synergistic effects introduced by their …
Is stochastic thermodynamics the key to understanding the energy costs of computation?
The relationship between the thermodynamic and computational characteristics of dynamical physical systems has been a major theoretical …
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Lowering Activation Barriers to Success in Physical Chemistry (LABSIP): A Community Project
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VMC Optimization of Ultra-Compact Explicitly-Correlated Wave Functions of the Li Isoelectronic Sequence in Its Lowest 1s2s2p Quartet State
A compact yet accurate approach for representing the wave functions of members of the He and Li isoelectronic series is using …
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Repurposing Waste Chemicals for Sustainable and Durable Molecular Data Storage
Molecular data storage offers the intriguing possibility of higher theoretical density and longer lifetimes than today’s electronic …
DOI
Repurposing Waste Chemicals for Sustainable and Durable Molecular Data Storage
A First-Principles Study of Bilayer 1T'-WTe2/CrI3: A Candidate Topological Spin Filter
The ability to manipulate electronic spin channels in 2D materials is crucial for realizing next-generation spintronics. Spin filters …
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Self-Consistent Convolutional Density Functional Approximations: Formulation and Application to Adsorption at Metal Surfaces
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of …
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Self-Consistent Convolutional Density Functional Approximations: Formulation and Application to Adsorption at Metal Surfaces
Advancing Chemistry and Quantum Information Science: An Assessment of Research Opportunities at the Interface of Chemistry and Quantum Information Science in the United States
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Stable Recursive Auxiliary Field Quantum Monte Carlo Algorithm in the Canonical Ensemble: Applications to Thermometry and the Hubbard Model
Many experimentally-accessible, finite-sized interacting quantum systems are most appropriately described by the canonical ensemble of …
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Stable Recursive Auxiliary Field Quantum Monte Carlo Algorithm in the Canonical Ensemble: Applications to Thermometry and the Hubbard Model
Dimensionality dependent electronic structure of the exfoliated van der Waals antiferromagnet NiPS3
Resonant Inelastic X-ray Scattering (RIXS) was used to measure the local electronic structure in few-layer exfoliated flakes of the van …
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Digital Circuits and Neural Networks Based on Acid-Base Chemistry Implemented by Robotic Fluid Handling
Acid-base reactions are ubiquitous, easy to prepare, and execute without sophisticated equipment. Acids and bases are also inherently …
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Digital Circuits and Neural Networks Based on Acid-Base Chemistry Implemented by Robotic Fluid Handling
1/w Electric-Field Noise in Surface Ion Traps from Correlated Adsorbate Dynamics
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A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI3
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A Topological Data Analytic Approach for Discovering Biophysical Signatures in Protein Dynamics
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Covalent Docking and Molecular Dynamics Simulations Reveal the Specificity-Shifting Mutations Ala237Arg and Ala237Lys in TEM Beta-Lactamase
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Defining the HIV Capsid Binding Site of Nucleoporin 153
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Error Cancellation in Diffusion Monte Carlo Calculations of Surface Chemistry
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LYRUS: A Machine Learning Model for Predicting the Pathogenicity of Missense Variants
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Machine Learning Diffusion Monte Carlo Forces
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Implementing Parallel Arithmetic via Acetylation and Its Application to Chemical Image Processing
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Leveraging Autocatalytic Reactions for Chemical-Domain Image Classification
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Real Time Dynamics of Correlated Fermions via Auxiliary Field Quantum Monte Carlo
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Secret Messaging with Endogenous Chemistry
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Predicting the Viability of Beta-Lactamase: How Folding and Binding Free Energies Correlate with Beta-Lactamase Fitness​
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QMCPACK: Advances in the Development, Efficiency, and Application of Auxiliary Field and Real-Space Variational and Diffusion Quantum Monte Carlo
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Finite Temperature Auxiliary Field Quantum Monte Carlo in the Canonical Ensemble
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First Principles Calculations of the EFG Tensors of Ba2NaOsO6, a Mott Insulator with Strong Spin Orbit Coupling
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Metal-Insulator and Magnetic Phase Diagram of Ca2RuO4 from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory
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Multicomponent Molecular Memory
Related Press https://bioengineeringcommunity.nature.com/users/345076-jacob-k-rosenstein/posts/59230-multicomponent-molecular-memory https://www.sciencedaily.com/releases/2020/02/200204163650.htm https://www.nsf.gov/discoveries/disc_summ.jsp?cntn_id=300015&org=NSF&from=news
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Observation of a Pi-Type Dipole-Bound State in Molecular Anions
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Observation of a Symmetry-Forbidden Excited Quadrupole-Bound State
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Polarization of Valence Orbitals by the Intramolecular Electric Field from a Diffuse Dipole-Bound Electron
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Principles of Information Storage in Small-Molecular Mixtures
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Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo
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A Language for Molecular Computation
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Auxiliary Field Quantum Monte Carlo for Multiband Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund's Physics
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Encoding Information in Synthetic Metabolomes
Related Press New Scientist Magazine - https://www.newscientist.com/article/2208439-data-can-now-be-stored-inside-the-molecules-that-power-our-metabolism/ The Naked Scientist Interview - https://www.thenakedscientists.com/articles/science-news/molecular-data-storage Phys.Org Press - https://www.brown.edu/news/2019-07-03/molecules Nature Highlight - https://www.nature.com/articles/d41586-019-02070-0
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First Principles Calculations of the EFG Tensors of Ba2NaOsO6, a Mott Insulator with Strong Spin Orbit Coupling
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Maximizing Thermoelectric Figures of Merit by Uniaxially Straining Indium Selenide
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vdW-Corrected Density Functional Study of Electric Field Noise Heating in Ion Traps Caused by Electrode Surface Adsorbates
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Accurate Predictions of Electron Binding Energies of Dipole-Bound Anions via Quantum Monte Carlo Methods
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Encoding Information in Synthetic Metabolomes and Molecular Mixtures
Finite Temperature Ab Initio Auxiliary Field Quantum Monte Carlo
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Methods of Chemical Computation
Parallelized Linear Classification with Volumetric Chemical Perceptrons
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Pressure-Induced Phase Transformation and Band-Gap Engineering of Formamidinium Lead Iodide Perovskite Nanocrystals
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QMCPACK: An Open Source Ab Initio Quantum Monte Carlo Package for the Electronic Structure of Atoms, Molecules, and Solids
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Synthesis of All-Inorganic Cd-Doped CsPbCl3 Perovskite Nanocrystals with Dual-Wavelength Emission
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Fractional Path Integral Monte Carlo
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Symposium in Honor of Dr. Berni Alder's 90th Birthday
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Auxiliary-field based trial wave functions in quantum Monte Carlo calculations
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Introduction to the variational Monte Carlo method in quantum chemistry and physics
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Novel Quantum Monte Carlo Approaches for Quantum Liquids
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Controlling the folding and substrate-binding of proteins using polymer brushes
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Finite-temperature auxiliary-field quantum Monte Carlo technique for Bose-Fermi mixtures
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Comparative Monte Carlo efficiency by Monte Carlo analysis
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Protein Folding and Binding Amidst Entropy Sources
The role of extracellular matrix in glioma invasion: A cellular Potts model approach
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Complex Structure, Complex Dynamics: The Dynamics of Liquid Crystals in the Nematic Phase
Complex Structure, Complex Dynamics: The Dynamics of Liquid Crystals in the Nematic Phase