Robert A. DiStasio

Cornell University — United States

Physics and Astronomy · Physical Sciences

41h-index17.1kcitations160works2.42yr avg
OpenAlex↗ORCID↗Google Scholar↗Lab page↗

Accepting Students?

No reports yet. Know if this professor is taking students?

Research Topics

Advanced Chemical Physics Studies(42), Spectroscopy and Quantum Chemical Studies(41), Machine Learning in Materials Science(29), Computational Drug Discovery Methods(19), Quantum, superfluid, helium dynamics(19)

Publications159 total

Learning Molecular Conformational Energies Using Semilocal Density Fingerprints
The Journal of Physical Chemistry Letters·2025
Orbitally-Resolved Mechanical Properties of Solids from Maximally Localized Wannier Functions
arXiv (Cornell University)·2025Open Access
Designing Polymers with Molecular Weight Distribution-Based Machine Learning
Journal of the American Chemical Society·2025· 12 cited
Compound data for Designing Polymers with Molecular Weight Distribution Based Machine Learning
eCommons (Cornell University)·2025Open Access
Roadmap on Advancements of the FHI-aims Software Package
JuSER Publikationsportal·2025Open Access
Unambiguous and robust formulation for Wannier localization
Physical review. B./Physical review. B·2024Open Access
Substrate Induced van der Waals Force Effects on the Stability of Violet Phosphorus
Advanced Materials Interfaces·2024· 5 citedOpen Access
Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space
Journal of Chemical Theory and Computation·2023· 5 cited
Range-separated hybrid functional pseudopotentials
Physical review. B./Physical review. B·2023· 5 cited
Substrate Induced van der Waals Force Effect on the Stability of Violet Phosphorous
arXiv (Cornell University)·2023Open Access
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The <tt>SeA</tt> Approach
Journal of Chemical Theory and Computation·2023· 11 cited
Exploring the suitability of narrow-bandgap compounds for thermoelectric application
Physica Scripta·2023· 1 citedOpen Access
An unambiguous and robust formulation for Wannier localization
arXiv (Cornell University)·2023· 2 citedOpen Access
Range-Separated Hybrid Functional Pseudopotentials
arXiv (Cornell University)·2023· 1 citedOpen Access
“Freedom of design” in chemical compound space: towards rational<i>in silico</i>design of molecules with targeted quantum-mechanical properties
Chemical Science·2023· 13 citedOpen Access
Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy
Journal of the American Chemical Society·2022· 56 cited
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
arXiv (Cornell University)·2022Open Access
Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization
The Journal of Physical Chemistry Letters·2022· 9 cited
Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
Chemical Reviews·2022· 475 citedOpen Access
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based <i>Ab Initio</i> Molecular Dynamics II: Extensions to the Isobaric–Isoenthalpic and Isobaric–Isothermal Ensembles
Journal of Chemical Theory and Computation·2021· 21 citedOpen Access
page 1 of 8Next →

Frequent Co-authors

Martin Head‐Gordon(13), Alexandre Tkatchenko(10), Roberto Car(10), Hsin-Yu Ko(10), Ryan P. Steele(8), Ka Un Lao(7), Biswajit Santra(7), Yihan Shao(6), Brian G. Ernst(5), Young Min Rhee(4), Rohini C. Lochan(4), Xifan Wu(4), Sergey V. Levchenko(3), David A. Muller(3), Geoffrey W. Coates(3), Alberto Ambrosetti(3), Junteng Jia(3), Andrew T. B. Gilbert(2), Jörg Kußmann(2), Emil Proynov(2)