Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions
Bertels, Luke W, Lee, Joonho, Head-Gordon, Martin
Published in The journal of physical chemistry letters (01.08.2019)
Published in The journal of physical chemistry letters (01.08.2019)
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Journal Article
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
Loipersberger, Matthias, Bertels, Luke W, Lee, Joonho, Head-Gordon, Martin
Published in Journal of chemical theory and computation (14.09.2021)
Published in Journal of chemical theory and computation (14.09.2021)
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Journal Article
Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems
Bertels, Luke W, Newcomb, Lucas B, Alaghemandi, Mohammad, Green, Jason R, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2020)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (09.07.2020)
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Journal Article
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; X2Π) with Allene (H2CCCH2; X1A1) and D4-Allene (D2CCCD2; X1A1)
Yang, Tao, Dangi, Beni B, Maksyutenko, Pavlo, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.12.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.12.2015)
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Journal Article
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; X2Π) with Methylacetylene (CH3CCH; X1A1) and D4-Methylacetylene (CD3CCD; X1A1)
Yang, Tao, Dangi, Beni B, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
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Journal Article
A benchmark dataset for Hydrogen Combustion
Guan, Xingyi, Das, Akshaya, Stein, Christopher J., Heidar-Zadeh, Farnaz, Bertels, Luke, Liu, Meili, Haghighatlari, Mojtaba, Li, Jie, Zhang, Oufan, Hao, Hongxia, Leven, Itai, Head-Gordon, Martin, Head-Gordon, Teresa
Published in Scientific data (17.05.2022)
Published in Scientific data (17.05.2022)
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Journal Article
Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver
Bertels, Luke W., Grimsley, Harper R., Economou, Sophia E., Barnes, Edwin, Mayhall, Nicholas J.
Published in 2023 IEEE International Conference on Quantum Computing and Engineering (QCE) (17.09.2023)
Published in 2023 IEEE International Conference on Quantum Computing and Engineering (QCE) (17.09.2023)
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Conference Proceeding
Exploring the Limits of Second- and Third-Order Møller-Plesset Perturbation Theory for Non-Covalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals
Loipersberger, Matthias, Bertels, Luke W., Lee, Joonho, Head-Gordon, Martin
Published in Journal of chemical theory and computation (12.08.2021)
Published in Journal of chemical theory and computation (12.08.2021)
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Journal Article
NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces
Haghighatlari, Mojtaba, Li, Jie, Guan, Xingyi, Zhang, Oufan, Das, Akshaya, Stein, Christopher J, Heidar-Zadeh, Farnaz, Liu, Meili, Head-Gordon, Martin, Bertels, Luke, Hao, Hongxia, Leven, Itai, Head-Gordon, Teresa
Published in Digital discovery (13.06.2022)
Published in Digital discovery (13.06.2022)
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Journal Article
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)
Yang, Tao, Dangi, Beni B, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Get full text
Journal Article
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)
Yang, Tao, Dangi, Beni B, Maksyutenko, Pavlo, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.12.2015)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.12.2015)
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Journal Article
Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver
Bertels, Luke W, Grimsley, Harper R, Economou, Sophia E, Barnes, Edwin, Mayhall, Nicholas J
Year of Publication 06.07.2022
Year of Publication 06.07.2022
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Journal Article