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Journal Articles

Kinetics of the reaction of the heaviest hydrogen atom with H₂, the ⁴Heμ + H₂ → ⁴HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Donald G. Fleming, Donald J. Arseneau, Oleksandr Sukhorukov, Jess H. Brewer, Steven L. Mielke, Donald G. Truhlar, George C. Schatz, Bruce C. Garrett, Kirk A. Peterson

J. Chem. Phys. 135, 184310 (2011)

https://doi.org/10.1063/1.3657440

Published: November 2011

View article titled, Kinetics of the reaction of the heaviest hydrogen atom with H2, the 4Heμ + H2 → 4HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Includes: Supplementary data

Journal Articles

Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

Daniel T. Chang, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 128, 164111 (2008)

https://doi.org/10.1063/1.2905230

Published: April 2008

View article titled, Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

Journal Articles

Many-body decomposition of the binding energies for O H ⋅ ( H 2 O ) 2 and O H ⋅ ( H 2 O ) 3 complexes

Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 128, 084307 (2008)

https://doi.org/10.1063/1.2828522

Published: February 2008

View article titled, Many-body decomposition of the binding energies for O H ⋅ ( H 2 O ) 2 and O H ⋅ ( H 2 O ) 3 complexes

Journal Articles

Activation energies and potentials of mean force for water cluster evaporation

Shawn M. Kathmann, Bruce J. Palmer, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 128, 064306 (2008)

https://doi.org/10.1063/1.2837282

Published: February 2008

View article titled, Activation energies and potentials of mean force for water cluster evaporation

Journal Articles

Hybrid approach for free energy calculations with high-level methods: Application to the S N 2 reaction of C H Cl 3 and O H − in water

Marat Valiev, Bruce C. Garrett, Ming-Kang Tsai, Karol Kowalski, Shawn M. Kathmann, Gregory K. Schenter, Michel Dupuis

J. Chem. Phys. 127, 051102 (2007)

https://doi.org/10.1063/1.2768343

Published: August 2007

View article titled, Hybrid approach for free energy calculations with high-level methods: Application to the S N 2 reaction of C H Cl 3 and O H − in water

Includes: Supplementary data

Journal Articles

Ab initio and analytical intermolecular potential for Cl O – H 2 O

Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 126, 114304 (2007)

https://doi.org/10.1063/1.2566537

Published: March 2007

View article titled, Ab initio and analytical intermolecular potential for Cl O – H 2 O

Journal Articles

The OH radical- H 2 O molecular interaction potential

Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Tzvetelin D. Iordanov, Bruce C. Garrett, Michel Dupuis, Jun Li

J. Chem. Phys. 124, 224318 (2006)

https://doi.org/10.1063/1.2200701

Published: June 2006

View article titled, The OH radical- H 2 O molecular interaction potential

Journal Articles

On N O 3 − – H 2 O interactions in aqueous solutions and at interfaces

Liem X. Dang, Tsun-Mei Chang, Martina Roeselova, Bruce C. Garrett, Douglas J. Tobias

J. Chem. Phys. 124, 066101 (2006)

https://doi.org/10.1063/1.2171375

Published: February 2006

View article titled, On N O 3 − – H 2 O interactions in aqueous solutions and at interfaces

Journal Articles

Multicomponent dynamical nucleation theory and sensitivity analysis

Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 120, 9133–9141 (2004)

https://doi.org/10.1063/1.1695323

Published: May 2004

View article titled, Multicomponent dynamical nucleation theory and sensitivity analysis

Journal Articles

Generalized transition state theory in terms of the potential of mean force

Gregory K. Schenter, Bruce C. Garrett, Donald G. Truhlar

J. Chem. Phys. 119, 5828–5833 (2003)

https://doi.org/10.1063/1.1597477

Published: September 2003

View article titled, Generalized transition state theory in terms of the potential of mean force

Journal Articles

Understanding the sensitivity of nucleation kinetics: A case study on water

Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 116, 5046–5057 (2002)

https://doi.org/10.1063/1.1451059

Published: March 2002

View article titled, Understanding the sensitivity of nucleation kinetics: A case study on water

Journal Articles

A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H + H 2 reaction ranging in quality from double-zeta to the complete basis set limit

Steven L. Mielke, Bruce C. Garrett, Kirk A. Peterson

J. Chem. Phys. 116, 4142–4161 (2002)

https://doi.org/10.1063/1.1432319

Published: March 2002

View article titled, A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H + H 2 reaction ranging in quality from double-zeta to the complete basis set limit

Includes: Supplementary data

Journal Articles

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

Robin P. McRae, Gregory K. Schenter, Bruce C. Garrett, Zoran Svetlicic, Donald G. Truhlar

J. Chem. Phys. 115, 8460–8480 (2001)

https://doi.org/10.1063/1.1409953

Published: November 2001

View article titled, Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

Journal Articles

The quantum vibrational dynamics of Cl − ( H 2 O ) n clusters

Gregory K. Schenter, Bruce C. Garrett, Gregory A. Voth

J. Chem. Phys. 113, 5171–5178 (2000)

https://doi.org/10.1063/1.1290132

Published: October 2000

View article titled, The quantum vibrational dynamics of Cl − ( H 2 O ) n clusters

Journal Articles

Kinetics of cluster evaporation and condensation important in homogeneous vapor phase nucleation

Bruce C. Garrett, Shawn M. Kathmann, Gregory K. Schenter

AIP Conf. Proc. 534, 201–204 (2000)

https://doi.org/10.1063/1.1361846

Published: August 2000

View article titled, Kinetics of cluster evaporation and condensation important in homogeneous vapor phase nucleation

Journal Articles

Dynamical nucleation theory

Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett

AIP Conf. Proc. 534, 197–200 (2000)

https://doi.org/10.1063/1.1361845

Published: August 2000

View article titled, Dynamical nucleation theory

Journal Articles

Barrier for the H 2 CO→H 2 +CO reaction: A discrepancy between high-level electronic structure calculations and experiment

David Feller, Michel Dupuis, Bruce C. Garrett

J. Chem. Phys. 113, 218–226 (2000)

https://doi.org/10.1063/1.481788

Published: July 2000

View article titled, Barrier for the H 2 CO→H 2 +CO reaction: A discrepancy between high-level electronic structure calculations and experiment

Journal Articles

Dynamical nucleation theory: Calculation of condensation rate constants for small water clusters

Shawn M. Kathmann, Gregory K. Schenter, Bruce C. Garrett

J. Chem. Phys. 111, 4688–4697 (1999)

https://doi.org/10.1063/1.479230

Published: September 1999

View article titled, Dynamical nucleation theory: Calculation of condensation rate constants for small water clusters

Journal Articles

The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

Steven L. Mielke, Bruce C. Garrett, Kirk A. Peterson

J. Chem. Phys. 111, 3806–3811 (1999)

https://doi.org/10.1063/1.479683

Published: September 1999

View article titled, The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

Includes: Supplementary data

Journal Articles

Variational transition state theory of vapor phase nucleation

Gregory K. Schenter, Shawn M. Kathmann, Bruce C. Garrett

J. Chem. Phys. 110, 7951–7959 (1999)

https://doi.org/10.1063/1.478727

Published: April 1999

View article titled, Variational transition state theory of vapor phase nucleation

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Kinetics of the reaction of the heaviest hydrogen atom with H₂, the ⁴Heμ + H₂ → ⁴HeμH + H reaction: Experiments, accurate quantal calculations, and variational transition state theory, including kinetic isotope effects for a factor of 36.1 in isotopic mass

Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters

Many-body decomposition of the binding energies for O H ⋅ ( H 2 O ) 2 and O H ⋅ ( H 2 O ) 3 complexes

Activation energies and potentials of mean force for water cluster evaporation

Hybrid approach for free energy calculations with high-level methods: Application to the S N 2 reaction of C H Cl 3 and O H − in water

Ab initio and analytical intermolecular potential for Cl O – H 2 O

The OH radical- H 2 O molecular interaction potential

On N O 3 − – H 2 O interactions in aqueous solutions and at interfaces

Multicomponent dynamical nucleation theory and sensitivity analysis

Generalized transition state theory in terms of the potential of mean force

Understanding the sensitivity of nucleation kinetics: A case study on water

A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H + H 2 reaction ranging in quality from double-zeta to the complete basis set limit

Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent

The quantum vibrational dynamics of Cl − ( H 2 O ) n clusters

Kinetics of cluster evaporation and condensation important in homogeneous vapor phase nucleation

Dynamical nucleation theory

Barrier for the H 2 CO→H 2 +CO reaction: A discrepancy between high-level electronic structure calculations and experiment

Dynamical nucleation theory: Calculation of condensation rate constants for small water clusters

The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data

Variational transition state theory of vapor phase nucleation

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