Brian G. Ernst

Cornell University — United States

Materials Science · Physical Sciences

8h-index939citations25works4.32yr avg
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Research Topics

Machine Learning in Materials Science(14), Computational Drug Discovery Methods(11), Crystallography and molecular interactions(4), Catalytic C–H Functionalization Methods(3), Radical Photochemical Reactions(3)

Publications25 total

Learning Molecular Conformational Energies Using Semilocal Density Fingerprints
The Journal of Physical Chemistry Letters·2025
Designing Polymers with Molecular Weight Distribution-Based Machine Learning
Journal of the American Chemical Society·2025· 12 cited
ADVANCING SYSTEM OF SYSTEMS ANALYSIS TOOLSET (SoSAT) AND THE FULLY BURDENED COST TOOL (FBCT) TO JOINTLY ASSESS OPERATIONAL PERFORMANCE, SUSTAINMENT, COST, AND OPERATIONAL ENERGY
SAE technical papers on CD-ROM/SAE technical paper series·2024· 1 cited
“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
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
NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
The Journal of Chemical Physics·2021· 29 citedOpen Access
Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space
2021Open Access
Quantum Mechanics Enables "Freedom of Design" in Molecular Property Space
2021· 2 citedOpen Access
CASE21: Uniting Non-Empirical and Semi-Empirical Density Functional Approximation Strategies using Constraint-Based Regularization
arXiv (Cornell University)·2021Open Access
CASE21: Uniting Non-Empirical and Semi-Empirical Density Functional\n Approximation Strategies using Constraint-Based Regularization
arXiv (Cornell University)·2021· 1 citedOpen Access
NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts
Bulletin of the American Physical Society·2021
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
arXiv (Cornell University)·2021· 2 citedOpen Access
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes
Chemical Science·2021· 72 citedOpen Access
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Zenodo (CERN European Organization for Nuclear Research)·2020Open Access
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
2020· 2 citedOpen Access
Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes
Nature Chemistry·2020· 288 citedOpen Access
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
2020· 3 citedOpen Access
No available
2020Open Access
No available
Zenodo (CERN European Organization for Nuclear Research)·2020Open Access
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Frequent Co-authors

Robert A. DiStasio(24), Zachary M. Sparrow(9), Leonardo Medrano Sandonas(8), Johannes Hoja(8), Álvaro Vázquez‐Mayagoitia(8), Alexandre Tkatchenko(8), Ka Un Lao(6), Paul T. Joo(4), Geoffrey W. Coates(3), Niankai Fu(3), Michael O. Frederick(3), Song Lin(3), Trine Kay Quady(3), Cheyenne R. Peltier(2), Hsin-Yu Ko(2), Song Lu(2), Wai-Hang Lee(2), Andrew G. Sullivan(2), Yao Yang(1), Rui Zeng(1)