List of works - Gregory K Schenter

Al27 NMR chemical shift of Al(OH)4 - calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

scientific article published on 01 April 2020

Analysis of the activation and heterolytic dissociation of H2 by frustrated Lewis pairs: NH3/BX3 (X = H, F, and Cl)

scientific article published on 22 June 2012

Analytic distribution for charge carriers in a semiconductor dominated by equivalent intervalley scattering

scientific article

Comment on "Quantum nature of the sign preference in ion-induced nucleation"

scientific article published on 09 March 2007

Correction to "Quantitatively probing the Al distribution in zeolites"

scientific article published on 10 February 2015

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

scientific article published on 26 October 2015

Effect of fine-tuning pore structures on the dynamics of confined water

scientific article published on 01 May 2019

Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia

scientific article

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

scientific article published in October 2017

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

scientific article published on 01 January 2009

Experimental and theoretical study of molecular response of amine bases in organic solvents

scientific article published on 23 April 2014

Helium diffusion through H2O and D2O amorphous ice: observation of a lattice inverse isotope effect

scientific article published on 14 May 2004

Hydrated structure of Ag(I) ion from symmetry-dependent, K- and L-edge XAFS multiple scattering and molecular dynamics simulations

scientific article published in December 2009

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies

scientific article published on 18 April 2011

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

scientific article published on 01 April 2010

Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization

scientific article published on 20 April 2020

Marcus Theory of Ion-Pairing

scientific article

Mass density fluctuations in quantum and classical descriptions of liquid water

scientific article published in June 2017

Materials for hydrogen storage: structure and dynamics of borane ammonia complex

scientific article published on 14 July 2008

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

scientific article published in May 2015

Molecular simulations of the transport of molecules across the liquid/vapor interface of water

scientific article published on 01 April 2006

Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3.

scientific article published on 12 April 2008

Multicomponent dynamical nucleation theory and sensitivity analysis

scientific article published in May 2004

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

scientific article published on 4 September 2012

Neutron powder diffraction and molecular simulation study of the structural evolution of ammonia borane from 15 to 340 K.

scientific article published in May 2009

PageRank as a collective variable to study complex chemical transformations and their energy landscapes

scientific article published on 01 April 2019

Persistent Ion Pairing in Aqueous Hydrochloric Acid

scientific article published on 03 June 2014

Probing equilibrium of molecular and deprotonated water on TiO2(110).

scientific article published on 6 February 2017

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder

scientific article published on 02 January 2020

Quantitatively probing the Al distribution in zeolites

scientific article published on 02 June 2014

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

scientific article published on 01 June 2018

Real single ion solvation free energies with quantum mechanical simulation

scientific article published on 4 July 2017

Reversible work transition state theory: application to dissociative adsorption of hydrogen

scholarly article

Revisiting the hydration structure of aqueous Na.

scientific article

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances

scientific article

Smoothed dissipative particle dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations ⬇️

scientific article published on 5 August 2016

Solvent reaction coordinate for an SN2 reaction

scientific article published on 01 July 2020

Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations

scientific article

Supersaturated calcium carbonate solutions are classical.

scientific article published on 26 January 2018

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models

scientific article published on 30 July 2014

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study

scientific article published on 11 January 2013

The diammoniate of diborane: crystal structure and hydrogen release

scientific article published on 12 October 2010

The role of solvent heterogeneity in determining the dispersion interaction between nanoassemblies

scientific article published on 24 April 2015

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

scientific article published on 01 April 2016

Trends in mica-mica adhesion reflect the influence of molecular details on long-range dispersion forces underlying aggregation and coalignment.

scientific article published on 5 July 2017

Unified equation of state for weakly and strongly coupled laboratory plasmas

scientific article published in October 1986

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na

scientific article published on 01 September 2018

XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics

scientific article published on 01 May 1999

List of works by Gregory K Schenter

Al27 NMR chemical shift of Al(OH)4 - calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Analysis of the activation and heterolytic dissociation of H2 by frustrated Lewis pairs: NH3/BX3 (X = H, F, and Cl)

Analytic distribution for charge carriers in a semiconductor dominated by equivalent intervalley scattering

Comment on "Quantum nature of the sign preference in ion-induced nucleation"

Correction to "Quantitatively probing the Al distribution in zeolites"

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

Effect of fine-tuning pore structures on the dynamics of confined water

Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia

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

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

Experimental and theoretical study of molecular response of amine bases in organic solvents

Helium diffusion through H2O and D2O amorphous ice: observation of a lattice inverse isotope effect

Hydrated structure of Ag(I) ion from symmetry-dependent, K- and L-edge XAFS multiple scattering and molecular dynamics simulations

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies

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

Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization

Marcus Theory of Ion-Pairing

Mass density fluctuations in quantum and classical descriptions of liquid water

Materials for hydrogen storage: structure and dynamics of borane ammonia complex

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

Molecular simulations of the transport of molecules across the liquid/vapor interface of water

Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3.

Multicomponent dynamical nucleation theory and sensitivity analysis

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions

Neutron powder diffraction and molecular simulation study of the structural evolution of ammonia borane from 15 to 340 K.

PageRank as a collective variable to study complex chemical transformations and their energy landscapes

Persistent Ion Pairing in Aqueous Hydrochloric Acid

Probing equilibrium of molecular and deprotonated water on TiO2(110).

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder

Quantitatively probing the Al distribution in zeolites

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

Real single ion solvation free energies with quantum mechanical simulation

Reversible work transition state theory: application to dissociative adsorption of hydrogen

Revisiting the hydration structure of aqueous Na.

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances

Smoothed dissipative particle dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations ⬇️

Solvent reaction coordinate for an SN2 reaction

Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations

Supersaturated calcium carbonate solutions are classical.

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models

The aqueous Ca2+ system, in comparison with Zn2+, Fe3+, and Al3+: an ab initio molecular dynamics study

The diammoniate of diborane: crystal structure and hydrogen release

The role of solvent heterogeneity in determining the dispersion interaction between nanoassemblies

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

Trends in mica-mica adhesion reflect the influence of molecular details on long-range dispersion forces underlying aggregation and coalignment.

Unified equation of state for weakly and strongly coupled laboratory plasmas

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na

XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics