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Gregory K. Schenter
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Journal Articles

Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes

Open Access
Mohammadhasan Dinpajooh, Nadia N. Intan, Timothy T. Duignan, Elisa Biasin, John L. Fulton, Shawn M. Kathmann, Gregory K. Schenter, Christopher J. Mundy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 230901 (2024)
https://doi.org/10.1063/5.0238708
Published: December 2024
View articletitled, Beyond the Debye–Hückel limit: Toward a general theory for concentrated electrolytes
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Journal Articles

Detecting underscreening and generalized Kirkwood transitions in aqueous electrolytes

Open Access
Mohammadhasan Dinpajooh, Elisa Biasin, Emily T. Nienhuis, Sebastian T. Mergelsberg, Chris J. Benmore, Gregory K. Schenter, John L. Fulton, Shawn M. Kathmann, Christopher J. Mundy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 151102 (2024)
https://doi.org/10.1063/5.0234518
Published: October 2024
View articletitled, Detecting underscreening and generalized Kirkwood transitions in aqueous electrolytes
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Journal Articles

Solvent reaction coordinate for an SN2 reaction

Available to Purchase
Christian Leitold, Christopher J. Mundy, Marcel D. Baer, Gregory K. Schenter, Baron Peters
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024103 (2020)
https://doi.org/10.1063/5.0002766
Published: July 2020
View articletitled, Solvent reaction coordinate for an SN2 reaction
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Includes: Supplementary data
Journal Articles

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

Editor’s PickOpen Access
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick Seewald, Frederick Stein, Teodoro Laino, Rustam Z. Khaliullin, Ole Schütt, Florian Schiffmann, Dorothea Golze, Jan Wilhelm, Sergey Chulkov, Mohammad Hossein Bani-Hashemian, Valéry Weber, Urban Borštnik, Mathieu Taillefumier, Alice Shoshana Jakobovits, Alfio Lazzaro, Hans Pabst, Tiziano Müller, Robert Schade, Manuel Guidon, Samuel Andermatt, Nico Holmberg, Gregory K. Schenter, Anna Hehn, Augustin Bussy, Fabian Belleflamme, Gloria Tabacchi, Andreas Glöß, Michael Lass, Iain Bethune, Christopher J. Mundy, Christian Plessl, Matt Watkins, Joost VandeVondele, Matthias Krack, Jürg Hutter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 194103 (2020)
https://doi.org/10.1063/5.0007045
Published: May 2020
View articletitled, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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Journal Articles

Al 27 NMR chemical shift of Al ( OH ) 4 − calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Available to Purchase
Ernesto Martinez-Baez, Rulin Feng, Carolyn I. Pearce, Gregory K. Schenter, Aurora E. Clark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 134303 (2020)
https://doi.org/10.1063/1.5144294
Published: April 2020
View articletitled, Al 27 NMR chemical shift of Al ( OH ) 4 − calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems
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Includes: Supplementary data
Journal Articles

Rate theory of ion pairing at the water liquid–vapor interface: A case of sodium iodide

Free
Liem X. Dang, Gregory K. Schenter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 148, 222820 (2018)
https://doi.org/10.1063/1.5017874
Published: March 2018
View articletitled, Rate theory of ion pairing at the water liquid–vapor interface: A case of sodium iodide
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Journal Articles

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

Free
Timothy T. Duignan, Marcel D. Baer, Gregory K. Schenter, Chistopher J. Mundy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 161716 (2017)
https://doi.org/10.1063/1.4994912
Published: July 2017
View articletitled, Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions
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Includes: Supplementary data
Journal Articles

Mass density fluctuations in quantum and classical descriptions of liquid water

ScilightFree
Mirza Galib, Timothy T. Duignan, Yannick Misteli, Marcel D. Baer, Gregory K. Schenter, Jürg Hutter, Christopher J. Mundy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 244501 (2017)
https://doi.org/10.1063/1.4986284
Published: June 2017
View articletitled, Mass density fluctuations in quantum and classical descriptions of liquid water
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Journal Articles

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

Free
Huan Lei, Christopher J. Mundy, Gregory K. Schenter, Nikolaos K. Voulgarakis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 194504 (2015)
https://doi.org/10.1063/1.4921222
Published: May 2015
View articletitled, Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics
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Journal Articles

Structure and dynamics of the hydration shells of the Zn 2 + ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

Open Access
Emilie Cauët, Stuart Bogatko, John H. Weare, John L. Fulton, Gregory K. Schenter, Eric J. Bylaska
Journal: The Journal of Chemical Physics
J. Chem. Phys. 132, 194502 (2010)
https://doi.org/10.1063/1.3421542
Published: May 2010
View articletitled, Structure and dynamics of the hydration shells of the Zn 2 + ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations
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Journal Articles

Improving the density functional theory description of water with self-consistent polarization

Available to Purchase
Garold Murdachaew, Christopher J. Mundy, Gregory K. Schenter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 132, 164102 (2010)
https://doi.org/10.1063/1.3385797
Published: April 2010
View articletitled, Improving the density functional theory description of water with self-consistent polarization
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Journal Articles

Experimental and computational studies on collective hydrogen dynamics in ammonia borane: Incoherent inelastic neutron scattering

Available to Purchase
Shawn M. Kathmann, Vencislav Parvanov, Gregory K. Schenter, Ashley C. Stowe, Luc L. Daemen, Monika Hartl, John Linehan, Nancy J. Hess, Abhi Karkamkar, Tom Autrey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 024507 (2009)
https://doi.org/10.1063/1.3042270
Published: January 2009
View articletitled, Experimental and computational studies on collective hydrogen dynamics in ammonia borane: Incoherent inelastic neutron scattering
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Journal Articles

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

Available to Purchase
Daniel T. Chang, Gregory K. Schenter, Bruce C. Garrett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 164111 (2008)
https://doi.org/10.1063/1.2905230
Published: April 2008
View articletitled, Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters
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Journal Articles

Equatorial and apical solvent shells of the U O 2 2 + ion

Available to Purchase
Patrick Nichols, Eric J. Bylaska, Gregory K. Schenter, Wibe de Jong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 124507 (2008)
https://doi.org/10.1063/1.2884861
Published: March 2008
View articletitled, Equatorial and apical solvent shells of the U O 2 2 + ion
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Journal Articles

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

Available to Purchase
Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Bruce C. Garrett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 084307 (2008)
https://doi.org/10.1063/1.2828522
Published: February 2008
View articletitled, Many-body decomposition of the binding energies for O H ⋅ ( H 2 O ) 2 and O H ⋅ ( H 2 O ) 3 complexes
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Journal Articles

Activation energies and potentials of mean force for water cluster evaporation

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Shawn M. Kathmann, Bruce J. Palmer, Gregory K. Schenter, Bruce C. Garrett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 064306 (2008)
https://doi.org/10.1063/1.2837282
Published: February 2008
View articletitled, Activation energies and potentials of mean force for water cluster evaporation
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Journal Articles

Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal N H 3 B H 3 as a function of temperature from 88 to 330 K

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Nancy J. Hess, Mark E. Bowden, Vencislav M. Parvanov, Chris Mundy, Shawn M. Kathmann, Gregory K. Schenter, Tom Autrey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 034508 (2008)
https://doi.org/10.1063/1.2820768
Published: January 2008
View articletitled, Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal N H 3 B H 3 as a function of temperature from 88 to 330 K
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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

Available to Purchase
Marat Valiev, Bruce C. Garrett, Ming-Kang Tsai, Karol Kowalski, Shawn M. Kathmann, Gregory K. Schenter, Michel Dupuis
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 051102 (2007)
https://doi.org/10.1063/1.2768343
Published: August 2007
View articletitled, 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
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Includes: Supplementary data
Journal Articles

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

Available to Purchase
Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Bruce C. Garrett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 114304 (2007)
https://doi.org/10.1063/1.2566537
Published: March 2007
View articletitled, Ab initio and analytical intermolecular potential for Cl O – H 2 O
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Journal Articles

The OH radical- H 2 O molecular interaction potential

Available to Purchase
Shiyu Du, Joseph S. Francisco, Gregory K. Schenter, Tzvetelin D. Iordanov, Bruce C. Garrett, Michel Dupuis, Jun Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 224318 (2006)
https://doi.org/10.1063/1.2200701
Published: June 2006
View articletitled, The OH radical- H 2 O molecular interaction potential
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