D. Kofke

发表

Erratum: "On the acceptance probability of replica-exchange Monte Carlo trials" [J. Chem. Phys. 117, 6911 (2002)]

D. Kofke, 2004 .

Comment on "The incomplete beta function law for parallel tempering sampling of classical canonical systems" [J. Chem. Phys. 120, 4119 (2004)].

D. Kofke, 2004, The Journal of chemical physics.

Selection of temperature intervals for parallel-tempering simulations.

D. Kofke, Aminata M. Kone, 2005, The Journal of chemical physics.

Molecular-Based Virial Coefficients of CO 2H 2 O Mixtures

D. Kofke, A. Harvey, A. Schultz, 2015 .

Molecular‐based virial coefficients of CO2‐H2O mixtures

D. Kofke, A. Harvey, A. Schultz, 2015 .

Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation.

Di Wu, David A Kofke, D. Kofke, 2005, The Journal of chemical physics.

Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models.

Di Wu, David A Kofke, D. Kofke, 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line

D. Kofke, 1993 .

Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics

David A. Kofke, Nandou Lu, D. Kofke, 2001 .

Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling

David A. Kofke, Nandou Lu, D. Kofke, 2001 .

Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water

Fumio Hirata, Martin Yarmush, R. Levy, 1990 .

Solder joint grain boundary structure and diffusivity via molecular dynamics simulations

D. Kofke, C. Basaran, A. Schultz, 2012, 13th InterSociety Conference on Thermal and Thermomechanical Phenomena in Electronic Systems.

Effect of Cu and Ag solute segregation on βSn grain boundary diffusivity

D. Kofke, C. Basaran, A. Schultz, 2011 .

βSn grain boundary structure and self-diffusivity via molecular dynamics simulation

Cemal Basaran, David A. Kofke, Andrew J. Schultz, 2010 .

Fugacity coefficients of saturated water from molecular simulation

D. Kofke, Scott J. Wierzchowski, 2003 .

Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure

Sabry G. Moustafa, Sabry G Moustafa, D. Kofke, 2017 .

Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements.

Thomas B Woolf, Di Wu, David A Kofke, 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

On the sampling requirements for exponential-work free-energy calculations

David A. Kofke, D. Kofke, 2006 .

Atomistic modeling of β-Sn surface energies and adatom diffusivity

D. Kofke, C. Basaran, A. Schultz, 2010 .

Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State

D. Kofke, A. Schultz, Shu Yang, 2016 .

Interpreting gas-saturation vapor-pressure measurements using virial coefficients derived from molecular models

D. Kofke, A. Harvey, A. Schultz, 2014 .

Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients.

D. Kofke, A. Schultz, K. Shaul, 2011, The Journal of chemical physics.

Virial coefficients of model alkanes.

D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Mayer-sampling Monte Carlo calculations of methanol virial coefficients

D. Kofke, A. Schultz, K. Shaul, 2010 .

Perspective: Free Energies and Phase Equilibria

D. Frenkel, D. Kofke, 2005 .

Optimal intermediates in staged free energy calculations

D. Kofke, Nandou Lu, 1999 .

Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids

D. Kofke, A. Schultz, A. Perera, 2011 .

Fifth to eleventh virial coefficients of hard spheres.

D. Kofke, A. Schultz, 2014, Physical review. E, Statistical, nonlinear, and soft matter physics.

Molecular Calculation of the Critical Parameters of Classical Helium.

Richard A. Messerly, D. Kofke, A. Harvey, 2020, Journal of chemical and engineering data.

Force-sampling methods for density distributions as instances of mapped averaging

D. Kofke, A. Schultz, Apoorva Purohit, 2019, Molecular Physics.

UB association bias algorithm applied to the simulation of hydrogen fluoride

D. Kofke, Scott J. Wierzchowski, S. Wierzchowski, 2002 .

Coexistence diagrams of mixtures by molecular simulation

D. Kofke, M. Mehta, 1994 .

Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation

D. Kofke, 1991 .

Calculation of surface tension via area sampling.

D. Kofke, J. Errington, 2007, The Journal of chemical physics.

Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models

D. Kofke, S. Wierzchowski, 2003 .

A comparison of molecular-based models to determine vapor–liquid phase coexistence in hydrogen fluoride

D. Visco, D. Kofke, 1999 .

VAPOR-LIQUID EQUILIBRIA AND HEAT EFFECTS OF HYDROGEN FLUORIDE FROM MOLECULAR SIMULATION

D. Visco, D. Kofke, 1998 .

Second through fifth virial coefficients for model methane–ethane mixtures

D. Kofke, A. Schultz, Hyenki Kim, 2013 .

BIOLOGICAL ENGINEERING 1. IN SILICO SIMULATION OF GENOME-SCALE INTRACELLULAR FLUX MODELS FOR ENGINEERING PHENYLPROPANOID BIOSYNTHESIS IN ESCHERICHIA COLI

D. Kofke, C. Basaran, M. Sellers, 2006 .

Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping

Sabry G. Moustafa, D. Kofke, A. Schultz, 2022, Physical Review B.

Simulation of adsorption of liquid mixtures of N2 and O2 in a model faujasite cavity at 77.5 K

D. Kofke, A. Myers, J. A. Dunne, 1996 .

Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulation.

D. Kofke, S. Kwak, 2005, The Journal of chemical physics.

Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods

Thomas B. Woolf, David A. Kofke, Nandou Lu, 2004, J. Comput. Chem..

A comparison of some variational formulas for the free energy as applied to hard-sphere crystals

D. Kofke, C. Barnes, 2002 .

ARTICLES On the acceptance probability of replica-exchange Monte Carlo trials

David A. Kofke, D. Kofke, 2002 .

Solid‐Fluid Equilibrium: Insights from Simple Molecular Models

D. Kofke, P. A. Monson, 2007 .

Convection-diffusion of solutes in dynamic media

D. Kofke, J. Nitsche, S. Diamond, 1997 .

Convection-diffusion of solutes in media with piecewise constant transport properties

S. Diamond, D. Kofke, J. Nitsche, 1996 .

Mayer sampling: calculation of cluster integrals using free-energy perturbation methods.

D. Kofke, J. Singh, 2004, Physical review letters.

Properties of supercritical N 2 , O 2 , CO 2 , and NH 3 mixtures from the virial equation of state

D. Kofke, A. Schultz, N. Gokul, 2020 .

Virial equation of state of water based on Wertheim's association theory.

D. Kofke, A. Schultz, Hyenki Kim, 2012, The journal of physical chemistry. B.

Thermal properties of hydrogen fluoride from EOS + association model

D. Visco, D. Kofke, R. Singh, 1997 .

Virial coefficients of Lennard-Jones mixtures.

D. Kofke, A. Schultz, 2009, The Journal of chemical physics.

Improved models for the phase behaviour of hydrogen fluoride: chain and ring aggregates in the SAFT approach and the AEOS model

A. Galindo, D. Visco, D. Kofke, 2002 .

Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients

D. Kofke, A. Schultz, 2016 .

Virial coefficients of polarizable water : Applications to thermodynamic properties and molecular clustering

David A. Kofke, D. Kofke, A. Schultz, 2007 .

Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients

D. Kofke, A. Schultz, Kenneth M Benjamin, 2006 .

Heat Effects of Hydrogen Fluoride from Two Thermodynamic Models

D. Visco, D. Kofke, D. P. Jr. Visco, 1998 .

Interpolation of virial coefficients

D. Kofke, A. Schultz, 2009 .

Speed of Sound in Helium-4 from Ab Initio Acoustic Virial Coefficients

D. Kofke, A. Schultz, N. Gokul, 2021, Journal of Chemical & Engineering Data.

Cluster integrals and virial coefficients for realistic molecular models.

David A. Kofke, Andrew J. Schultz, Richard J. Wheatley, 2020, Physical review. E.

Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models

D. Kofke, A. Schultz, Shu Yang, 2017 .

Quantum virial coefficients of molecular nitrogen

R. Subramanian, D. Kofke, A. Schultz, 2017 .

Combined temperature and density series for fluid-phase properties. I. Square-well spheres.

D. Kofke, A. Schultz, J. Elliott, 2015, The Journal of chemical physics.

Communication: Analytic continuation of the virial series through the critical point using parametric approximants.

D. Kofke, A. Schultz, N. Barlow, 2015, The Journal of chemical physics.

Eighth to sixteenth virial coefficients of the Lennard-Jones model.

D. Kofke, A. Schultz, Chao Feng, 2015, The Journal of chemical physics.

Etomica: An object‐oriented framework for molecular simulation

David A. Kofke, Andrew J. Schultz, D. Kofke, 2015, J. Comput. Chem..

The rate of convergence of the virial series in confined systems

D. Kofke, A. Schultz, J. Errington, 2015 .

Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads

Ramachandran Subramanian, Andrew J. Schultz, David A. Kofke, 2015, FOMMS.

Mixed-precision models for calculation of high-order virial coefficients on GPUs

Chao Feng, David Kofke, Andrew Schultz, 2014, 2014 21st International Conference on High Performance Computing (HiPC).

Critical isotherms from virial series using asymptotically consistent approximants

D. Kofke, A. Schultz, N. Barlow, 2014 .

Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system.

D. Kofke, A. Schultz, J. Errington, 2013, The Journal of chemical physics.

Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors

Vipin Chaudhary, David A. Kofke, Andrew J. Schultz, 2013 .

An asymptotically consistent approximant method with application to soft- and hard-sphere fluids.

D. Kofke, A. Schultz, N. Barlow, 2012, The Journal of chemical physics.

Virial coefficients, equation of state, and solid–fluid coexistence for the soft sphere model

T. B. Tan, D. Kofke, A. Schultz, 2011 .

Modeling solubility in supercritical fluids via the virial equation of state

D. Kofke, A. Schultz, Shu Yang, 2010 .

THE EFFECT OF TRUNCATION AND SHIFT ON VIRIAL COEFFICIENTS OF LENNARD-JONES POTENTIALS

David A. Kofke, Andrew J. Schultz, D. Kofke, 2010 .

Sixth, seventh and eighth virial coefficients of the Lennard-Jones model

David A. Kofke, Andrew J. Schultz, D. Kofke, 2009 .

Liquid-Phase Activity Coefficients for Saturated HF/H2O Mixtures with Vapor-Phase Nonidealities Described by Molecular Simulation

D. Kofke, S. Wierzchowski, 2004 .

A general-purpose biasing scheme for Monte Carlo simulation of associating fluids

D. Kofke, S. Wierzchowski, 2001 .

Improved Thermodynamic Equation of State for Hydrogen Fluoride

D. Visco, D. Kofke, 1999 .

Solute Effects on β-Sn Grain Boundary Energy and Shear Stress

D. Kofke, C. Basaran, A. Schultz, 2011 .

Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres

D. Kofke, R. Agrawal, 1995 .

Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

D. Kofke, G. T. Evans, A. A. Khare, 1997 .

Transformation and topological reduction of cluster expansions usingm-bonds

D. Kofke, Hung-Chang Chiu, 1995 .

Getting the most from molecular simulation

David A. Kofke, D. Kofke, 2004 .

Lattice Strain Due to an Atomic Vacancy

D. Kofke, C. Basaran, A. Schultz, 2009, International journal of molecular sciences.

Monte carlo simulation of continuous Lennard-Jones mixtures

E. Glandt, D. Kofke, 1986 .

No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Scientific Reports.

No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Scientific Reports.

An efficient algorithm for the computation of pair correlation functions for hard spheres in the Percus-Yevick theory

E. Glandt, D. Kofke, 1988 .

Monte Carlo and cell model calculations for the solid—fluid phase behaviour of the triangle-well model

D. Kofke, J. Adhikari, 2002 .

Infinitely polydisperse fluids

E. Glandt, D. Kofke, 1989 .

The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit

C. P. Mason, M. P. Allen, D. Kofke, 1996 .

Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases.

Andrew J Schultz, David A Kofke, D. Kofke, 2018, The Journal of chemical physics.

Fourth and fifth virial coefficients of polarizable water.

D. Kofke, A. Schultz, Kenneth M. Benjamin, 2009, The journal of physical chemistry. B.

Higher-order virial coefficients of water models.

D. Kofke, J. Singh, A. Schultz, 2007, The journal of physical chemistry. B.

Self-diffusion in the nematic and smectic A phases of an aligned fluid of hard spherocylinders

D. Kofke, G. T. Evans, Shuang Tang, 1994 .

Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation

David A. Kofke, D. Kofke, 1993 .

pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging

David A. Kofke, Andrew J. Schultz, Sabry G. Moustafa, 2021, Comput. Phys. Commun..

Elastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals

D. Kofke, S. Kwak, 2004 .

Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres

D. Kofke, R. Agrawal, 1995 .

Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach

D. Kofke, Jiali Gao, S. Wierzchowski, 2003 .

Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation.

T. B. Tan, D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

Sabry G. Moustafa, D. Kofke, A. Schultz, 2015 .

Virial Coefficients and Equations of State for Hard Polyhedron Fluids.

M. Engel, S. Glotzer, M. E. Irrgang, 2017, Langmuir : the ACS journal of surfaces and colloids.

A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2013, The Journal of chemical physics.

Electric-field mapped averaging for the dielectric constant

D. Kofke, A. Schultz, Weisong Lin, 2018, Fluid Phase Equilibria.

Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys

D. Kofke, J. Adhikari, 2004 .

Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres.

D. Kofke, A. Schultz, J. Elliott, 2019, The Journal of chemical physics.

Nearly monodisperse fluids. I. Monte Carlo simulations of Lennard‐Jones particles in a semigrand ensemble

E. Glandt, D. Kofke, 1987 .

Reformulation of Ensemble Averages via Coordinate Mapping.

Andrew J Schultz, David A Kofke, Weisong Lin, 2016, Journal of chemical theory and computation.

Semigrand Canonical Monte Carlo Simulation; Integration Along Coexistence Lines

David A. Kofke, D. Kofke, 1999 .

Efficient evaluation of three-phase coexistence lines

D. Kofke, M. Mehta, R. Agrawal, 1994 .

Appropriate methods to combine forward and reverse free-energy perturbation averages

David A. Kofke, Jayant K. Singh, Nandou Lu, 2003 .

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

R. Subramanian, D. Kofke, A. Schultz, 2017 .

Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble

E. Glandt, D. Kofke, 1988 .

Alternatives to conventional ensemble averages for thermodynamic properties

Andrew J. Schultz, David A. Kofke, D. Kofke, 2019, Current Opinion in Chemical Engineering.

Modeling the Monte Carlo simulation of associating fluids

D. Visco, D. Kofke, 1999 .

A theory for the 1-1/2 fluid

D. Kofke, Hung-Chang Chiu, 1995 .

A composition density functional theory for mixtures based upon an infinitely polydisperse reference. I. Formalism and theory

E. Glandt, D. Kofke, 1990 .

Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation

Peter T. Cummings, David A. Kofke, D. Kofke, 1997 .

Molecular simulation in a pseudo grand canonical ensemble

D. Kofke, M. Mehta, 1995 .

Implementation of the Gibbs ensemble using a thermodynamic model for one of the coexisting phases

D. Kofke, M. Mehta, 1993 .

Free energy and concentration of crystalline vacancies by molecular simulation

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Molecular Physics.

Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation

Peter T. Cummings, David A. Kofke, D. Kofke, 1998 .

Identifying and estimating bias in overlap-sampling free-energy calculations

D. Kofke, A. Schultz, 2020 .

Free energy methods in molecular simulation

D. Kofke, 2005 .

Evaluation of a Locus of Azeotropes by Molecular Simulation

D. Kofke, S. P. Pandit, 1999 .

Chapter 4 – Thermodynamic Integration Along Coexistence Lines

D. Kofke, Jeffrey A. Henning, 1999 .

Surface tension and vapor-liquid phase coexistence of the square-well fluid

D. Kofke, J. Singh, J. Errington, 2003 .

Editorial: Molecular Modeling and Simulation in JCED

Jiangtao Wu, D. Kofke, J. Brennecke, 2016 .

Accelerating Molecular Dynamics Simulations with GPUs

David Kofke, Andrew Schultz, John Paul Walters, 2008, PDCCS.

Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4.

D. Kofke, A. Schultz, K. Shaul, 2012, The Journal of chemical physics.

Very fast averaging of thermal properties of crystals by molecular simulation.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2015, Physical review. E, Statistical, nonlinear, and soft matter physics.

Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation.

T. B. Tan, D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations.

Di Wu, David A Kofke, D. Kofke, 2005, The Journal of chemical physics.

Three-body effects in hydrogen fluoride: survey of potential energy surfaces

D. Kofke, J. Tilson, Z. Fang, 2006 .

Trimer based polarization as a multibody molecular model. Application to hydrogen fluoride.

D. Kofke, S. Wierzchowski, 2005, Journal of the American Chemical Society.

Numerical study of freezing in polydisperse colloidal suspensions

P. Bolhuis, D. Kofke, 1996 .

Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid

D. Kofke, J. Singh, 2004 .

Hard particles in narrow pores. Transfer-matrix solution and the periodic narrow box

D. Kofke, A. Post, 1993 .

Monte Carlo study of freezing of polydisperse hard spheres.

P. Bolhuis, D. Kofke, Bolhuis, 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid.

D. Kofke, J. Singh, 2005, Langmuir : the ACS journal of surfaces and colloids.

Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties.

D. Kofke, J. Singh, 2004, The Journal of chemical physics.

Molecular simulation study of miscibility in InxGa1-xN ternary alloys

D. Kofke, J. Adhikari, 2004 .

Free-energy calculations for fluid and solid phases by molecular simulation

D. Kofke, Nandou Lu, C. Barnes, 2002 .

Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2017, Journal of chemical theory and computation.

One‐and‐a‐half‐fluid theory: A new approach to conformal solutions

D. Kofke, 1991 .

Erratum: "Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases" [J. Chem. Phys. 149, 204508 (2018)].

D. Kofke, A. Schultz, 2020, The Journal of chemical physics.

A composition density functional theory for mixtures based upon an infinitely polydisperse reference. II. Freezing in hard sphere mixtures

E. Glandt, D. Kofke, 1990 .

Variational formula for the free energy based on incomplete sampling in a molecular simulation.

D. Kofke, J. Adhikari, Nandou Lu, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit

C. P. Mason, M. P. Allen, D. Kofke, 1996 .

Peter Cummings – a pillar in the field of statistical mechanics and molecular simulation

A. Galindo, D. Kofke, A. Gil-Villegas, 2019, Molecular Physics.

Exact solution for the singlet density distributions and second-order correlations of normal-mode coordinates for hard rods in one dimension

D. Kofke, C. Barnes, 1999 .

Web-based technologies for teaching and using molecular simulation

David A. Kofke, D. Kofke, Bryan C. Mihalick, 2002 .

Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation.

D. Kofke, Di Wu, 2005, The Journal of chemical physics.

Potential for use of liquid crystals as dynamically tunable electrophoretic media

S. Diamond, D. Kofke, J. Nitsche, 1997 .

Perturbation Solution to the Convection-Diffusion Equation with Moving Fronts

S. Diamond, D. Kofke, J. Nitsche, 1997 .

Quantifying Computational Effort Required for Stochastic Averages.

Andrew J Schultz, David A Kofke, D. Kofke, 2014, Journal of chemical theory and computation.

Origins of the Failure of the Activity Virial Series.

D. Kofke, 2023, The journal of physical chemistry. B.

Semiclassical fifth virial coefficients for improved ab initio helium-4 standards

D. Kofke, M. Moldover, A. Schultz, 2012 .

Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals.

D. Kofke, A. Schultz, Hyenki Kim, 2010, The journal of physical chemistry. B.