S. Kathmann

发表

Monte Carlo simulations of small h2so4-h2o clusters

B. Hale, S. Kathmann, B. N. Hale, 1996 .

Optical properties and aging of light-absorbing secondary organic aerosol

A. Laskin, J. Laskin, Jiu-meng Liu, 2016 .

Optical Properties and Aging of Light Absorbing Secondary Organic 1 Aerosol 2

A. Laskin, J. Laskin, Jiu-meng Liu, 2016 .

Optical Properties and Aging of Light Absorbing Secondary Organic

A. Laskin, J. Laskin, Jiu-meng Liu, 2016 .

Understanding the surface potential of water.

G. Schenter, C. Mundy, I. W. Kuo, 2011, The journal of physical chemistry. B.

A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms

A. Curioni, R. Rousseau, G. Schenter, 2008 .

Electric Potentials of Metastable Salt Clusters

G. Lumetta, E. O. Fetisov, W. Isley, 2019, The Journal of Physical Chemistry C.

Electronic effects on the surface potential at the vapor-liquid interface of water.

C. Mundy, I. W. Kuo, S. Kathmann, 2008, Journal of the American Chemical Society.

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

G. Schenter, D. Camaioni, T. Autrey, 2012, The journal of physical chemistry. A.

In situ microscopy across scales for the characterization of crystal growth mechanisms: the case of europium oxalate

G. Lumetta, E. Buck, M. Conroy, 2018 .

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

A. Lipton, G. Schenter, N. Hess, 2008, The journal of physical chemistry. A.

Monte Carlo Simulations of Small Sulfuric Acid-Water Clusters †

S. Kathmann, B. N. Hale, 2001 .

Ion-induced nucleation: the importance of chemistry.

B. C. Garrett, G. Schenter, S. Kathmann, 2005, Physical review letters.

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

M. Balasubramanian, G. Schenter, J. Fulton, 2009, The journal of physical chemistry. A.

Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs

G. Schenter, L. Dang, Tsun-Mei Chang, 2012 .

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

G. Schenter, Tsun-Mei Chang, T. Autrey, 2014, The journal of physical chemistry. B.

Communication: solute anisotropy effects in hydrated anion and neutral clusters.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2013, The Journal of chemical physics.

Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study

Shawn M. Kathmann, Mark H. Engelhard, Weilin Jiang, 2010 .

Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air–water interface

Tae Hoon Choi, Mark A. Johnson, H. Allen, 2019, Proceedings of the National Academy of Sciences.

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

G. Schenter, N. Hess, J. Linehan, 2009, The Journal of chemical physics.

Snapshots of Proton Accommodation at a Microscopic Water Surface: Understanding the Vibrational Spectral Signatures of the Charge Defect in Cryogenically Cooled H(+)(H2O)(n=2-28) Clusters.

Mark A. Johnson, K. Jordan, S. Xantheas, 2015, The journal of physical chemistry. A.

The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals.

A. Michaelides, S. Cox, B. Slater, 2014, Faraday discussions.

Adsorption of Potassium on MoS2(100) Surface: A First-Principles Investigation

Karl O. Albrecht, Donghai Mei, A. Andersen, 2011 .

The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates

Karl O. Albrecht, Donghai Mei, R. Rousseau, 2012, Topics in Catalysis.

Effects of Potassium Doping on CO Hydrogenation Over MoS2 Catalysts: A First-Principles Investigation

Karl O. Albrecht, Donghai Mei, A. Andersen, 2014 .

First-Principles Characterization of Potassium Intercalation in Hexagonal 2H-MoS2

Karl O. Albrecht, Donghai Mei, A. Andersen, 2012 .

Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.

Mark A. Johnson, S. Xantheas, E. Miliordos, 2016, The Journal of chemical physics.

Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation

B. C. Garrett, G. Schenter, J. I. Siepmann, 2009 .

Thermochemistry and Kinetics of Evaporation and Condensation for Small Water Clusters

B. C. Garrett, G. Schenter, S. Kathmann, 2003 .

Implementation of dynamical nucleation theory with quantum potentials

Theresa L. Windus, Lonnie D. Crosby, Shawn M. Kathmann, 2009, J. Comput. Chem..

The Critical Role of Anharmonicity in Aqueous Ionic Clusters Relevant to Nucleation

B. C. Garrett, G. Schenter, S. Kathmann, 2007 .

A matter of quantum voltages.

Bernhard Sellner, S. Kathmann, 2014, The Journal of chemical physics.

Theoretical investigations on the formation and dehydrogenation reaction pathways of H(NH2BH2)(n)H (n = 1-4) oligomers: importance of dihydrogen interactions.

M. Gutowski, G. Schenter, Han-Shi Hu, 2010, Inorganic chemistry.

Understanding the chemical physics of nucleation

S. Kathmann, 2006 .

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

Gregory K. Schenter, Shawn M. Kathmann, B. C. Garrett, 2002 .

Dynamical benchmarks of the nucleation kinetics of water

B. C. Garrett, G. Schenter, S. Kathmann, 2002 .

The Statistical Mechanics of Solution-Phase Nucleation: CaCO$$_3$$ Revisited

G. Schenter, C. Mundy, J. I. Siepmann, 2021 .

The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing

Gregory K. Schenter, Shawn M. Kathmann, B. C. Garrett, 2008 .

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

B. C. Garrett, G. Schenter, S. Kathmann, 1999 .

Variational transition state theory of vapor phase nucleation

B. C. Garrett, G. Schenter, S. Kathmann, 1999 .

Mean Inner Potential of Liquid Water.

K. Mølhave, M. Beleggia, Hongyu Sun, 2020, Physical review letters.

Study of ion specific interactions of alkali cations with dicarboxylate dianions.

M. Valiev, Xue‐Bin Wang, G. Murdachaew, 2012, The journal of physical chemistry. A.

High performance computations using dynamical nucleation theory

Theresa L. Windus, Lonnie D. Crosby, Shawn M. Kathmann, 2008 .

Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water.

I. Ford, S. Kathmann, J. Stinson, 2014, The Journal of chemical physics.

Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System

Gregory K. Schenter, Shawn M. Kathmann, B. C. Garrett, 2002 .

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes.

G. Schenter, C. Mundy, Timothy T. Duignan, 2021, Accounts of chemical research.

Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K.

G. Schenter, M. Bowden, N. Hess, 2008, The Journal of chemical physics.

Thermodynamic and Structural Investigations of Ammonium Borohydride, a Solid with a Highest Content of Thermodynamically and Kinetically Accessible Hydrogen.

M. Gutowski, G. Schenter, D. Heldebrant, 2009 .

Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.

A. Michaelides, S. Cox, B. Slater, 2015, The Journal of chemical physics.

Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane

G. Schenter, C. Mundy, T. Autrey, 2012 .

Charge and electric field fluctuations in aqueous NaCl electrolytes.

M. Valiev, Bernhard Sellner, S. Kathmann, 2013, The journal of physical chemistry. B.

Electric fields and potentials in condensed phases.

S. Kathmann, 2021, Physical chemistry chemical physics : PCCP.

Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation

Gregory K. Schenter, Shawn M. Kathmann, B. C. Garrett, 1999 .

Non-hexagonal ice at hexagonal surfaces: the role of lattice mismatch.

M. Gillan, A. Michaelides, S. Cox, 2012, Physical chemistry chemical physics : PCCP.

Molecular characterization of brown carbon (BrC) chromophores in secondary organic aerosol generated from photo-oxidation of toluene.

A. Laskin, J. Laskin, Jiu-meng Liu, 2015, Physical chemistry chemical physics : PCCP.

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

Marat Valiev, Michel Dupuis, Karol Kowalski, 2007, The Journal of chemical physics.

A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

B. C. Garrett, D. Dixon, S. Du, 2006 .

Developing New Measurement Capabilities with Nanochannel Liquid Phase TEM

D. Alloyeau, K. Mølhave, Hongyu Sun, 2018, Microscopy and Microanalysis.

Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report

Karl O. Albrecht, M. Engelhard, Donghai Mei, 2013 .

Isomers and conformers of H(NH2BH2)nH oligomers: Understanding the geometries and electronic structure of boron-nitrogen-hydrogen compounds as potential hydrogen storage materials

M. Gutowski, G. Schenter, S. Kathmann, 2007 .

Nanometer-Scale Correlations in Aqueous Salt Solutions.

C. Benmore, G. Schenter, J. Fulton, 2020, The journal of physical chemistry letters.

Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers.

A. Michaelides, S. Cox, B. Slater, 2015, The Journal of chemical physics.

Electronic effects on the surface potential at the vapor-liquid interface of water.

C. Mundy, I. W. Kuo, S. Kathmann, 2008, Journal of the American Chemical Society.

A classical reactive potential for molecular clusters of sulphuric acid and water

I. Ford, S. Kathmann, J. Stinson, 2016, 1601.02401.

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

Thomas Proffen, Christopher J Mundy, G. Schenter, 2009, The journal of physical chemistry. A.

Activation energies and potentials of mean force for water cluster evaporation.

Bruce J Palmer, G. Schenter, B. Palmer, 2008, The Journal of chemical physics.

Multicomponent dynamical nucleation theory and sensitivity analysis.

G. Schenter, Gregory K Schenter, Shawn M Kathmann, 2004, The Journal of chemical physics.

Isotopomer-selective spectra of a single intact H2O molecule in the Cs(+)(D2O)5H2O isotopologue: Going beyond pattern recognition to harvest the structural information encoded in vibrational spectra.

Mark A. Johnson, S. Xantheas, E. Miliordos, 2016, The Journal of chemical physics.

Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity.

A. Michaelides, S. Cox, B. Slater, 2015, The Journal of chemical physics.

Charge and electric field fluctuations in aqueous NaCl electrolytes.

M. Valiev, Bernhard Sellner, S. Kathmann, 2013, The journal of physical chemistry. B.