Search Results - Bertels, Luke W

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  1. 1
    Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

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

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  2. 2
    Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

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

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  3. 3
    Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

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

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  4. 4
    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

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

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  5. 5
    Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

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

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  6. 6
    Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems

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

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  7. 7
    Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver

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

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  8. 8
    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)

    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 Sil... by Yang, Tao, Dangi, Beni B, Maksyutenko, Pavlo, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin

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  9. 9
    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)

    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... by Yang, Tao, Dangi, Beni B, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin

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  10. 10
    Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization

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

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  11. 11
    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

    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 an... by Loipersberger, Matthias, Bertels, Luke W., Lee, Joonho, Head-Gordon, Martin

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  12. 12
    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)

    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... by Yang, Tao, Dangi, Beni B, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin

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  13. 13
    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)

    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 Sil... by Yang, Tao, Dangi, Beni B, Maksyutenko, Pavlo, Kaiser, Ralf I, Bertels, Luke W, Head-Gordon, Martin

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  14. 14
    Polishing the Gold Standard: The Role of Orbital Choice in CCSD(T) Vibrational Frequency Prediction

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

    Published in arXiv.org
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  15. 15
    Kohn-Sham Density Functional Theory with Complex, Spin-Restricted Orbitals: Accessing a New Class of Densities without the Symmetry Dilemma

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

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  16. 16
    Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals

    Third order Møller-Plesset theory made more useful? The role of density functional theory orbitals by Rettig, Adam, Hait, Diptarka, Bertels, Luke W, Head-Gordon, Martin

    Published in arXiv.org
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  17. 17
    Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver

    Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver by Bertels, Luke W, Grimsley, Harper R, Economou, Sophia E, Barnes, Edwin, Mayhall, Nicholas J

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  18. 18
    Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions

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

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