Luke W Bertels

Publication Activity (10 Years)

Years Active: 2019-2022
Publications (10 Years): 6

Top Topics

Density Functional Theory

Mycobacterium Tuberculosis

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

The journal of physical chemistry. A

This page only lists publications with an associated author ORCID identifier.

Publications

Luke W Bertels, Harper R Grimsley, Sophia E Economou, Edwin Barnes, Nicholas J Mayhall
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver. Journal of chemical theory and computation 18 (11) (2022)
Luke W Bertels, Joonho Lee, Martin Head-Gordon
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction. Journal of chemical theory and computation 17 (2) (2021)
Matthias Loipersberger, Luke W Bertels, Joonho Lee, Martin Head-Gordon
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. Journal of chemical theory and computation 17 (9) (2021)
Luke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, Jason R Green, Martin Head-Gordon
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems. The journal of physical chemistry. A 124 (27) (2020)
Adam Rettig, Diptarka Hait, Luke W Bertels, Martin Head-Gordon
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals. Journal of chemical theory and computation 16 (12) (2020)
Luke W Bertels, Joonho Lee, Martin Head-Gordon
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions. The journal of physical chemistry letters 10 (15) (2019)