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The Journal of Chemical Physics|August 3, 2014
Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerizationLuke W Bertels, David A MazziottiThe Journal of Physical Chemistry Letters|July 2, 2019
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular InteractionsLuke W Bertels, Joonho Lee, Martin Head-GordonJournal of Chemical Theory and Computation|January 6, 2021
Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency PredictionLuke W Bertels, Joonho Lee, Martin Head-GordonJournal of Chemical Theory and Computation|November 9, 2020
Third-Order Møller-Plesset Theory Made More Useful? The Role of Density Functional Theory OrbitalsAdam Rettig, Diptarka Hait, Luke W Bertels, et al.Journal of Chemical Theory and Computation|August 12, 2021
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 OrbitalsMatthias Loipersberger, Luke W Bertels, Joonho Lee, et al.Physical Review Letters|October 2, 2019
Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry DilemmaJoonho Lee, Luke W Bertels, David W Small, et al.The Journal of Physical Chemistry. A|June 6, 2020
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion SystemsLuke W Bertels, Lucas B Newcomb, Mohammad Alaghemandi, et al.Journal of Chemical Theory and Computation|October 14, 2022
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum EigensolverLuke W Bertels, Harper R Grimsley, Sophia E Economou, et al.The Journal of Physical Chemistry. A|February 4, 2016
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, et al.The Journal of Physical Chemistry. A|November 5, 2015
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, et al.Pageof 2