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Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding

Journal of the American Chemical Society, 2013-01, Vol.135 (2), p.717-725

2013

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A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes

The journal of physical chemistry letters, 2018-05, Vol.9 (10), p.2560-2567

2018

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Hydrogen Tunneling in Enzymes and Biomimetic Models

Chemical reviews, 2014-04, Vol.114 (7), p.3466-3494

2014

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Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase

Journal of the American Chemical Society, 2014-07, Vol.136 (29), p.10349-10360

2014

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Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100

Proceedings of the National Academy of Sciences - PNAS, 2014-12, Vol.111 (51), p.18231-18236

2014

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Theoretical study of the dynamics of F + alkanethiol self-assembled monolayer hydrogen-abstraction reactions

The Journal of chemical physics, 2010-04, Vol.132 (13), p.134307-134307-12

2010

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Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends

The Journal of chemical physics, 2017-12, Vol.147 (22), p.221101-221101

2017

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Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c‑C3H2

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2155-2164

2018

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Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

Electronic Structure, 2022-12, Vol.4 (4), p.45003

2022

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Molecular Simulations of the Structure and Dynamics of Water Confined between Alkanethiol Self-Assembled Monolayer Plates

The journal of physical chemistry. B, 2011-04, Vol.115 (16), p.4662-4670

2011

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Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C 3 H 2

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2155-2164

2018

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Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.4294-4304

2009

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Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

The Journal of chemical physics, 2008-05, Vol.128 (19), p.194302-194302

2008

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Hydrogen Tunneling in Enzymes and Biomimetic Models

Chemical reviews, 2013-12, Vol.114 (7)

2013

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Hydrogen Tunneling in Enzymes and Biomimetic Models

Chemical reviews, 2013-12, Vol.114 (7)

2013

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Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C^sub 3^H^sub 2

Journal of chemical theory and computation, 2018-04, Vol.14 (4), p.2155

2018

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Theoretical study of the dynamics of H + alkane reactions

Chemical physics letters, 2009, Vol.467 (4), p.243-248

2009

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Direct-Dynamics Study of the F + CH 4 , C 2 H 6 , C 3 H 8 , and i -C 4 H 10 Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-04, Vol.113 (16), p.4294-4304

2009

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Theoretical study of the dynamics of the H + C H 4 and H + C 2 H 6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

The Journal of chemical physics, 2008-05, Vol.128 (19), p.194302-194302-12

2008

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Calculation of Vibrational Shifts of Nitrile Probes in the Active Site of Ketosteroid Isomerase upon Ligand Binding

A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes

Hydrogen Tunneling in Enzymes and Biomimetic Models

Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase

Escherichia coli dihydrofolate reductase catalyzed proton and hydride transfers: Temporal order and the roles of Asp27 and Tyr100

Theoretical study of the dynamics of F + alkanethiol self-assembled monolayer hydrogen-abstraction reactions

Communication: The failure of correlation to describe carbon=carbon bonding in out-of-plane bends

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c‑C3H2

Reparameterized semi-empirical methods for computing anharmonic vibrational frequencies of multiply-bonded hydrocarbons

Molecular Simulations of the Structure and Dynamics of Water Confined between Alkanethiol Self-Assembled Monolayer Plates

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C 3 H 2

Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions

Theoretical study of the dynamics of the H+CH4 and H+C2H6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

Hydrogen Tunneling in Enzymes and Biomimetic Models

Hydrogen Tunneling in Enzymes and Biomimetic Models

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C^sub 3^H^sub 2

Theoretical study of the dynamics of H + alkane reactions

Direct-Dynamics Study of the F + CH 4 , C 2 H 6 , C 3 H 8 , and i -C 4 H 10 Reactions

Theoretical study of the dynamics of the H + C H 4 and H + C 2 H 6 reactions using a specific-reaction-parameter semiempirical Hamiltonian

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