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

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7473-7489

2020

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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

The journal of physical chemistry letters, 2019-08, Vol.10 (15), p.4170-4176

2019

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

Journal of chemical theory and computation, 2021-02, Vol.17 (2), p.742-755

2021

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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

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5582-5599

2021

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

Physical review letters, 2019-09, Vol.123 (11), p.1, Article 113001

2019

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-07, Vol.124 (27), p.5631-5645

2020

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Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver

Journal of chemical theory and computation, 2022-11, Vol.18 (11), p.6656-6669

2022

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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; X2Π) with Allene (H2CCCH2; X1A1) and D4-Allene (D2CCCD2; X1A1)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (50), p.12562-12578

2015

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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; X2Π) with Methylacetylene (CH3CCH; X1A1) and D4-Methylacetylene (CD3CCD; X1A1)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (27), p.4872-4883

2016

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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

The Journal of chemical physics, 2014-07, Vol.141 (4), p.044305-044305

2014

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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

Journal of chemical theory and computation, 2021-08, Vol.17 (9), p.5582-5599

2021

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Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver

2023 IEEE International Conference on Quantum Computing and Engineering (QCE), 2023, Vol.2, p.94-95

2023

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Explorations of Computational Approaches to Chemical Reactions

Bertels, Luke W

2020

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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)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (27), p.4872-4883

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)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-12, Vol.119 (50), p.12562-12578

2015

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

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

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

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

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

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

Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver

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)

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)

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

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

Symmetry Breaking Slows Convergence of the ADAPT Variational Quantum Eigensolver

Explorations of Computational Approaches to Chemical Reactions

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)

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)

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