Publications

2026 ALD with Alternative Coreactants: Which Work, Which Do Not, and Why Robert A. DiStasio Jr. · The Journal of Physical Chemistry C · Scholar only — 2026 A Tale of Two Splines: Towards Next-Generation Density Functionals and Machine Learning for Chemistry Robert A. DiStasio Jr. · APS Global Physics Summit · Scholar only — 2026 Influence of Substrate van der Waals Interactions on the Structural Stability of Violet Phosphorus Robert A. DiStasio Jr. · APS Global Physics Summit · Scholar only — 2025 Compound data for Designing Polymers with Molecular Weight Distribution Based Machine Learning Robert A. DiStasio Jr. · Scholar only — 2025 Comprehensive Study of Substrate van der Waals Force Effect on the Stability of Violet Phosphorus Robert A. DiStasio Jr. · APS Global Physics Summit · Scholar only — 2025 Designing Polymers with Molecular Weight Distribution-Based Machine Learning Robert A. DiStasio Jr. · Journal of the American Chemical Society · Scholar only 22 2025 Learning Molecular Conformational Energies Using Semilocal Density Fingerprints Robert A. DiStasio Jr. · The Journal of Physical Chemistry Letters · Scholar only — 2025 Roadmap on Advancements of the FHI-aims Software Package Robert A. DiStasio Jr. · JuSER Publikationsportal · Scholar only 33 2024 An Expressway towards Heaven: High-Throughput Hybrid Density Functional Theory for Complex Condensed-Phase Systems Containing Thousands of Atoms using SeA Robert A. DiStasio Jr. · APS March Meeting Abstracts 2024, W60 · Scholar only — 2024 Machine learning molecular conformational energies using semi-local density fingerprints Robert A. DiStasio Jr. · APS March Meeting Abstracts 2024, T60 · Scholar only — 2024 Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus Robert A. DiStasio Jr. · Advanced Materials Interfaces · Scholar only 4 2024 Unambiguous and robust formulation for Wannier localization Robert A. DiStasio Jr. · Physical review. B./Physical review. B · Scholar only 3 2024 Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework Robert A. DiStasio Jr. · APS March Meeting Abstracts 2024, F39 · Scholar only — 2023 Exploring the suitability of narrow-bandgap compounds for thermoelectric application Robert A. DiStasio Jr. · Physica Scripta · Scholar only 1 2023 “Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties Robert A. DiStasio Jr. · Chemical Science · Scholar only 36 2023 High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach Robert A. DiStasio Jr. · Journal of Chemical Theory and Computation · Scholar only 11 2023 Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space Robert A. DiStasio Jr. · Journal of Chemical Theory and Computation · Scholar only 7 2022 Chemically decomposed elastic properties from first principles: The elastic anomaly in PbTiO3 Robert A. DiStasio Jr. · APS March Meeting Abstracts 2022, W71 · Scholar only — 2022 Electrocatalysis in alkaline media and alkaline membrane-based energy technologies Robert A. DiStasio Jr. · Chemical Reviews · Scholar only 554 2022 Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy Robert A. DiStasio Jr. · Journal of the American Chemical Society · Scholar only 79 2022 Fueling a Data-Driven Machine Learning Model for H3O+ and OH- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework … Robert A. DiStasio Jr. · APS March Meeting Abstracts 2022, B48 · Scholar only — 2022 Range-Separated Hybrid Functional Pseudopotentials Robert A. DiStasio Jr. · APS March Meeting Abstracts 2022, N01 · Scholar only 11 2022 Semi-Local Density Fingerprints for Machine Learning Molecular Properties, Intra-/Inter-molecular Interactions, and Chemical Reactions Robert A. DiStasio Jr. · APS March Meeting Abstracts 2022, S01 · Scholar only — 2022 Towards a Realistic Description of H3O+ and OH- Transport through Confined Environments using Machine Learning and an Order-N Framework for Condensed … Robert A. DiStasio Jr. · APS March Meeting Abstracts 2022, B48 · Scholar only — 2022 Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization Robert A. DiStasio Jr. · The Journal of Physical Chemistry Letters · Scholar only 12 2021 Designer Potential Energy Surfaces via Magnetic Interactions Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2021 Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes Robert A. DiStasio Jr. · Physical Chemistry Chemical Physics · Scholar only 11 2021 Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles Robert A. DiStasio Jr. · Journal of Chemical Theory and Computation · Scholar only 34 2021 Expeditious Synthesis of Aromatic-Free Piperidinium-Functionalized Polyethylene as Alkaline Anion Exchange Membranes Robert A. DiStasio Jr. · Chemical Science · Scholar only 80 2021 NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2021 NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts Robert A. DiStasio Jr. · The Journal of Chemical Physics · Scholar only 47 2021 QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules Robert A. DiStasio Jr. · Scientific data · Scholar only 228 2021 Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Robert A. DiStasio Jr. · The Journal of Chemical Physics · Scholar only 1,577 2021 Towards an Accurate and Efficient Order- N Framework for Real-Space Condensed-Phase Hybrid Density Functional Theory Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2020 Area-selective atomic layer deposition enabled by competitive adsorption Robert A. DiStasio Jr. · Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · Scholar only 26 2020 Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases Robert A. DiStasio Jr. · The Journal of Physical Chemistry A 13 2020 Competitive Adsorption as a Route to Area-Selective Deposition Robert A. DiStasio Jr. · ACS Applied Materials & Interfaces 42 2020 Dual Electrocatalysis Enables Enantioselective Hydrocyanation of Conjugated Alkenes Robert A. DiStasio Jr. · Nature Chemistry 299 2020 Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance Robert A. DiStasio Jr. · Journal of Chemical Theory and Computation 69 2020 Exploiting Orbital Locality in Real Space to Enable Large-Scale Condensed-Phase Ab Initio Molecular Dynamics with Hybrid Density Functional Theory Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2020 Exploring the quantum chemical space of small molecules: QM7-X database Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2020 Improving the Scalability of Condensed-Phase Hybrid Density Functional Theory: Computation, Communication, and Load Balancing Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2020 NENCI-2020: A Large Benchmark Non-Equilibrium Non-Covalent Interaction Database with Emphasis on the Repulsive Wall Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2020 On the higher-order static polarizabilities and dispersion coefficients of the fullerenes: An ab initio study Robert A. DiStasio Jr. · ChemRxiv · Scholar only 2 2020 Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors thatStrongly Chelates Lanthanides Robert A. DiStasio Jr. · Inorganic Chemistry 28 2020 Predicting Molecular Dipole Moments by Combining Atomic Partial Charges and Atomic Dipoles Robert A. DiStasio Jr. · The Journal of Chemical Physics 172 2020 Tuning the Mechanical Properties of Metallopolymers via Ligand Interactions: A Combined Experimental and Theoretical Study Robert A. DiStasio Jr. · Macromolecules 47 2019 Accurate Molecular Polarizabilities with Coupled-Cluster Theory and Machine Learning Robert A. DiStasio Jr. · Proceedings of the National Academy of Sciences 255 2019 Attacking the Strong and Weak Scaling Limits in Linear Scaling Hybrid Density Functional Theory Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only — 2019 Enabling Large-Scale Isobaric-Isothermal Hybrid Density Functional Theory Simulations in the Condensed Phase Robert A. DiStasio Jr. · Bulletin of the American Physical Society · Scholar only —