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Brian Ernst
Brian Ernst
Verified email at cornell.edu
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Year
Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Y Yang, CR Peltier, R Zeng, R Schimmenti, Q Li, X Huang, Z Yan, G Potsi, ...
Chemical Reviews 122 (6), 6117-6321, 2022
1982022
Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes
L Song, N Fu, BG Ernst, WH Lee, MO Frederick, RA DiStasio Jr, S Lin
Nature chemistry 12 (8), 747-754, 2020
1692020
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
J Hoja, L Medrano Sandonas, BG Ernst, A Vazquez-Mayagoitia, ...
Scientific data 8 (1), 43, 2021
772021
Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes
W You, JM Ganley, BG Ernst, CR Peltier, HY Ko, RA DiStasio, ...
Chemical Science 12 (11), 3898-3910, 2021
482021
NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
ZM Sparrow, BG Ernst, PT Joo, KU Lao, RA DiStasio
The Journal of Chemical Physics 155 (18), 2021
182021
Uniting nonempirical and empirical density functional approximation strategies using constraint-based regularization
ZM Sparrow, BG Ernst, TK Quady, RA DiStasio Jr
The Journal of Physical Chemistry Letters 13 (30), 6896-6904, 2022
72022
Attracting Opposites: Promiscuous Ion− π Binding in the Nucleobases
BG Ernst, KU Lao, AG Sullivan, RA DiStasio Jr
The Journal of Physical Chemistry A 124 (20), 4128-4140, 2020
62020
NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
ZM Sparrow, BG Ernst, PT Joo, KU Lao, RA DiStasio Jr
3
CASE21: Uniting non-empirical and semi-empirical density functional approximation strategies using constraint-based regularization
ZM Sparrow, BG Ernst, TK Quady, RA DiStasio Jr
arXiv preprint arXiv:2109.12560, 2021
22021
Quantum Mechanics Enables''Freedom of Design''in Molecular Property Space
L Medrano Sandonas, J Hoja, B Ernst, A Vazquez-Mayagoitia, R Distasio, ...
APS March Meeting Abstracts 2022, G47. 012, 2022
12022
Machine learning molecular conformational energies using semi-local density fingerprints
Y Yang, Z Sparrow, B Ernst, T Quady, Z Shen, R Kang, J Lee, Y Yang, ...
Bulletin of the American Physical Society, 2024
2024
Uniting non-empirical and empirical density functional approximation strategies with the constrained and smoothed empirical (CASE) framework
Z Sparrow, B Ernst, T Quady, R Distasio
Bulletin of the American Physical Society, 2024
2024
“Freedom of design” in chemical compound space: towards rational in silico design of molecules with targeted quantum-mechanical properties
LM Sandonas, J Hoja, BG Ernst, Vzquez-Mayagoitia, RA DiStasio, ...
Chemical Science 14 (39), 10702-10717, 2023
2023
Some Applications, Insights, and Approximations for the Quantum Mechanical Treatment of Molecular Interactions
BG Ernst
Cornell University, 2022
2022
Fueling a Data-Driven Machine Learning Model for H3O+ and OH- Transport through Confined Aqueous Environments: A High-Throughput Order-N Framework…
HY Ko, M Calegari Andrade, Z Sparrow, B Ernst, J Harris, R Distasio
APS March Meeting Abstracts 2022, B48. 002, 2022
2022
Semi-Local Density Fingerprints for Machine Learning Molecular Properties, Intra-/Inter-molecular Interactions, and Chemical Reactions
Y Yang, Z Sparrow, B Ernst, T Quady, J Lee, Y Yang, L Tu, R Distasio
APS March Meeting Abstracts 2022, S01. 010, 2022
2022
Quantum Mechanics Enables" Freedom of Design" in Molecular Property Space
LM Sandonas, J Hoja, BG Ernst, A Vazquez-Mayagoitia, RA DiStasio Jr, ...
2021
NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts
Z Sparrow, B Ernst, P Joo, KU Lao, R Distasio
APS March Meeting Abstracts 2021, A19. 005, 2021
2021
Enabling Linear Scaling Exact Exchange for Heterogeneous Systems
HY Ko, Z Sparrow, M Andrade, O Crane, B Ernst, P Kotamnives, Y Yang, ...
APS March Meeting Abstracts 2021, F19. 010, 2021
2021
Exploring the quantum chemical space of small molecules: QM7-X database
J Hoja, L Medrano Sandonas, B Ernst, A Vazquez-Mayagoitia, R Distasio, ...
Bulletin of the American Physical Society 65, 2020
2020
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