Publications by authors named "Robert A DiStasio"

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Learning Molecular Conformational Energies Using Semilocal Density Fingerprints.
Zhuofan Shen, Yang Yang, Zachary M Sparrow, Brian G Ernst, Trine K Quady, Robert A DiStasio

J Phys Chem Lett· December 2025

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Designing Polymers with Molecular Weight Distribution-Based Machine Learning.
Jenny Hu, Zachary M Sparrow, Brian G Ernst, Spencer M Mattes, Geoffrey W Coates, Robert A DiStasio

J Am Chem Soc· March 2025

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Selected Columns of the Density Matrix in an Atomic Orbital Basis I: An Intrinsic and Non-iterative Orbital Localization Scheme for the Occupied Space.
Eric G Fuemmeler, Anil Damle, Robert A DiStasio

J Chem Theory Comput· December 2023

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"Freedom of design" in chemical compound space: towards rational design of molecules with targeted quantum-mechanical properties.
Leonardo Medrano Sandonas, Johannes Hoja, Brian G Ernst, Álvaro Vázquez-Mayagoitia, Robert A DiStasio

Chem Sci· October 2023

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High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach.
Hsin-Yu Ko, Marcos F Calegari Andrade, Zachary M Sparrow, Ju-An Zhang, Robert A DiStasio

J Chem Theory Comput· July 2023

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Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization.
Zachary M Sparrow, Brian G Ernst, Trine K Quady, Robert A DiStasio

J Phys Chem Lett· August 2022

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Elucidating Cathodic Corrosion Mechanisms with Operando Electrochemical Transmission Electron Microscopy.
Yao Yang, Yu-Tsun Shao, Xinyao Lu, Yan Yang, Hsin-Yu Ko, Robert A DiStasio

J Am Chem Soc· August 2022

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Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies.
Yao Yang, Cheyenne R Peltier, Rui Zeng, Roberto Schimmenti, Qihao Li, Robert A DiStasio

Chem Rev· March 2022

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory-Based Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles.
Hsin-Yu Ko, Biswajit Santra, Robert A DiStasio

J Chem Theory Comput· December 2021

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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts.
Zachary M Sparrow, Brian G Ernst, Paul T Joo, Ka Un Lao, Robert A DiStasio

J Chem Phys· November 2021

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Robert A DiStasio

J Chem Phys· August 2021

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Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes.
Ka Un Lao, Yan Yang, Robert A DiStasio

Phys Chem Chem Phys· March 2021

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QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules.
Johannes Hoja, Leonardo Medrano Sandonas, Brian G Ernst, Alvaro Vazquez-Mayagoitia, Robert A DiStasio

Sci Data· February 2021

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Expeditious synthesis of aromatic-free piperidinium-functionalized polyethylene as alkaline anion exchange membranes.
Wei You, Jacob M Ganley, Brian G Ernst, Cheyenne R Peltier, Hsin-Yu Ko, Robert A DiStasio

Chem Sci· February 2021

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Dual electrocatalysis enables enantioselective hydrocyanation of conjugated alkenes.
Lu Song, Niankai Fu, Brian G Ernst, Wai Hang Lee, Michael O Frederick, Robert A DiStasio

Nat Chem· August 2020

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Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles.
Max Veit, David M Wilkins, Yang Yang, Robert A DiStasio, Michele Ceriotti

J Chem Phys· July 2020

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Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics. 1. Theory, Algorithm, and Performance.
Hsin-Yu Ko, Junteng Jia, Biswajit Santra, Xifan Wu, Roberto Car, Robert A DiStasio

J Chem Theory Comput· June 2020

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Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases.
Brian G Ernst, Ka Un Lao, Andrew G Sullivan, Robert A DiStasio

J Phys Chem A· May 2020

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Oxyaapa: A Picolinate-Based Ligand with Five Oxygen Donors that Strongly Chelates Lanthanides.
Aohan Hu, Ivan Keresztes, Samantha N MacMillan, Yang Yang, Erdong Ding, Robert A DiStasio

Inorg Chem· April 2020

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Competitive Adsorption as a Route to Area-Selective Deposition.
Taewon Suh, Yan Yang, Pengyuan Zhao, Ka Un Lao, Hsin-Yu Ko, Robert A DiStasio

ACS Appl Mater Interfaces· February 2020

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Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases.
Yang Yang, Ka Un Lao, David M Wilkins, Andrea Grisafi, Michele Ceriotti, Robert A DiStasio

Sci Data· August 2019

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Accurate molecular polarizabilities with coupled cluster theory and machine learning.
David M Wilkins, Andrea Grisafi, Yang Yang, Ka Un Lao, Robert A DiStasio

Proc Natl Acad Sci U S A· February 2019

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Influence of Pore Size on the van der Waals Interaction in Two-Dimensional Molecules and Materials.
Yan Yang, Ka Un Lao, Robert A DiStasio

Phys Rev Lett· January 2019

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Reliable and practical computational description of molecular crystal polymorphs.
Johannes Hoja, Hsin-Yu Ko, Marcus A Neumann, Roberto Car, Robert A DiStasio

Sci Adv· January 2019

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On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions.
Ka Un Lao, Junteng Jia, Rahul Maitra, Robert A DiStasio

J Chem Phys· November 2018

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