Publications by authors named "Luke Bertels"

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A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits.
Yuri Alexeev, Victor S Batista, Nicholas Bauman, Luke Bertels, Daniel Claudino

J Chem Theory Comput· November 2025

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Qubit-Efficient Quantum Chemistry with the ADAPT Variational Quantum Eigensolver and Double Unitary Downfolding.
Harjeet Singh, Luke W Bertels, Daniel Claudino, Sophia E Economou, Edwin Barnes

J Chem Theory Comput· September 2025

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Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver.
Luke W Bertels, Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall

J Chem Theory Comput· November 2022

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NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces.
Mojtaba Haghighatlari, Jie Li, Xingyi Guan, Oufan Zhang, Akshaya Das, Luke Bertels

Digit Discov· June 2022

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A benchmark dataset for Hydrogen Combustion.
Xingyi Guan, Akshaya Das, Christopher J Stein, Farnaz Heidar-Zadeh, Luke Bertels

Sci Data· May 2022

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Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals.
Matthias Loipersberger, Luke W Bertels, Joonho Lee, Martin Head-Gordon

J Chem Theory Comput· September 2021

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Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction.
Luke W Bertels, Joonho Lee, Martin Head-Gordon

J Chem Theory Comput· February 2021

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Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals.
Adam Rettig, Diptarka Hait, Luke W Bertels, Martin Head-Gordon

J Chem Theory Comput· December 2020

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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems.
Luke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, Jason R Green, Martin Head-Gordon

J Phys Chem A· July 2020

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Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma.
Joonho Lee, Luke W Bertels, David W Small, Martin Head-Gordon

Phys Rev Lett· September 2019

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Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions.
Luke W Bertels, Joonho Lee, Martin Head-Gordon

J Phys Chem Lett· August 2019

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Gas phase formation of c-SiC molecules in the circumstellar envelope of carbon stars.
Tao Yang, Luke Bertels, Beni B Dangi, Xiaohu Li, Martin Head-Gordon

Proc Natl Acad Sci U S A· July 2019

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A Combined Experimental and Theoretical Study on the Formation of the 2-Methyl-1-silacycloprop-2-enylidene Molecule via the Crossed Beam Reactions of the Silylidyne Radical (SiH; X(2)Π) with Methylacetylene (CH3CCH; X(1)A1) and D4-Methylacetylene (CD3CCD; X(1)A1).
Tao Yang, Beni B Dangi, Ralf I Kaiser, Luke W Bertels, Martin Head-Gordon

J Phys Chem A· July 2016

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Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1).
Tao Yang, Beni B Dangi, Pavlo Maksyutenko, Ralf I Kaiser, Luke W Bertels

J Phys Chem A· December 2015

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Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization.
Luke W Bertels, David A Mazziotti

J Chem Phys· July 2014

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