Thomas L. Beck, Professor of Chemistry and Physics

Vita revised January 14, 2008

 

Professor                                                                     Phone: 513-556-4886

Departments of Chemistry and Physics                      FAX:    513-556-9239

University of Cincinnati                                              Email: thomas.beck@uc.edu

PO Box 210172                                                          Webpage:

Cincinnati, OH 45221-0172                                        http://bessie.che.uc.edu/tlb/

 

Birthdate:  March 11, 1960                                         Department of Chemistry

Birthplace: Fergus Falls, MN                                      Office: 1301 Crosley

                                                                                    Department of Physics

                                                                                    McMicken College of Arts and Sciences

 

Education

B. A. (Honors) Magna cum laude. Major: Biology and Physiology; Minor: Chemistry, University of Minnesota, 1982.

Ph.D., Chemical Physics, University of Chicago, 1987.

Los Alamos Postdoctoral Fellow, Los Alamos National Laboratory, 1987-89.

 

Experience

Assistant Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1989-1994.

Associate Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1994-1997.

Professor of Chemistry, University of Cincinnati, Cincinnati, Ohio 1997-present.

 

Honors and Awards

Phi Beta Kappa, University of Minnesota, 1982.

Phi Kappa Phi, University of Minnesota, 1982.

Cincinnati Technical Societies Young Scientist of the Year, 1991.

Hans Jaffe Chemistry Faculty Award for Excellence, Department of Chemistry, University of Cincinnati, 1997.

Cincinnati ACS Section Chemist of the Year Award, 2004.

Fellow of the Graduate School, University of Cincinnati, 2007.

 

Societies

American Chemical Society

Biophysical Society

 

Research Interests

Monte Carlo methods, path integrals for many-body quantum mechanics, theory of liquid and size exclusion chromatography, multigrid methods for electronic structure and electrostatic calculations, polyelectrolyte simulations, theory and modeling of biological membrane channel proteins.

 

Undergraduate Students Supervised

Emily Cukier (REU, 2002), Sherry Mori (REU, 2003), David Rogers, Elijah Gregory (REU, 2005), Nathaniel Musin.

 

Graduate Students Supervised

Steven Klatte, Ph.D. (1995), Michael Merrick, Ph.D. (1996), Zhongming Zhang, Ph.D. (1996), Nobunaka Matsuno, Ph.D. (2003), Jason Clohecy, Nimal Wijesekera (2004), Uma Mahankali (2006), Manori Jayasinghe (2007), Roman Petrenko, Philip Durham, David Rogers.   (David Rogers was awarded a DOE Computational Sciences Graduate Fellowship in 2006, which will support him through his graduate work.  This is a highly prestigious national award.) Hyundeok Song.

 

Student Thesis Committees (starting 2006)

Lisa Prevette, Daisy Malloy-Hamburg, Colette Castleberry, Michael Hoops, Jeff Stricker, Xinjuan Zhang, Pooja Shrestha, R. A. A. Upul Ranaweera, Kodali Phanichand, Daoli Zhao

 

Postdoctoral Researchers Supervised

Thomas Marchioro (1989-91), Karthik Iyer (1993-5), Anping Liu (1994-6), Jian Wang (1998), Guogang Feng (2002-), Zhifeng Kuang (2002-), Jian Yin (2002-), Dov Bai (2003), Nimal Wijesekera (2004-6), Zhen Zhao (2008+).

 

Service Activities

Chair of Physical Chemistry Division, 1997-2003. 

Chair of Long-Range Planning Committee, 2005-7. 

Organized faculty retreats, Spring 2005-6. 

Chair of Physical Chemistry faculty search committee, 2003, 2005.  

Board of Directors of the Telluride Science Research Center, 2004-6.

Co-Founder of the Institute of Computational Sciences here at the University of Cincinnati, 2004-.

 

Grants

Ohio Supercomputer Center Grant-10 hrs.

Petroleum Research Fund Type G, $18,000.

Ohio Supercomputer Center Grant-100 hours CRAY-YMP time.

Ohio Supercomputer Center Grant-500 hours CRAY-YMP time.

URC Research Grant, $5,250.

NSF Condensed Matter Simulations: Tethered Alkane-Solution Interfaces and Quantum Many-Body Systems, $207,000, 1993-6. CHE-9225123.

PRF-AC Theory of Liquid Chromatography, $50,000, 1993-5.

ONR Polymer-Metal Interphases, $15,000, with F. J. Boerio.

UC Research Challenge Grant, $10,000, with F. J. Boerio.

AFOSR Multigrid Method for Large Scale Electronic Structure Calculations, $25,000, 1995-96.

NSF Multigrid Methods for Simulation of Complex Materials, $185,000, 1996-98. CHE-9632309.

Ohio Supercomputer Center. 1500 hours Cray YMP time (Winter, 1996).

Ohio Investment Fund, $1.4 Million. Chaired by F. J. Boerio. Polymers at Interfaces.

NSF, Cincinnati Connections to VBNS and Internet 2, $338,000, with four other PIs, 1997-9.

Sun Chemical, Modeling of Relative Solubilities of Organic Pigment Compounds, donation to the UC Foundation. $18,150, 2000.

DOE subcontract with INEEL, contact Dr. Randall LaViolette, Partitioning Process at Chromatographic Interfaces as a Model for Soil Absorption, $37,520, Feb. 15-Sept. 30, 2001.

NSF, Multiscale Quantum Simulations of Electron Transport in Molecular Devices, $388,928, 2001-4. CHE-0112322.

DOD, Flexible Membranes Exploiting Selective Active Transport: Flexible Membranes for Active Transport of HCl, $860,000 ($5 million total), 2002-7, with 5 other PIs.  Army-DAAD19-02-1-0227

NSF MAST Membrane Center, Using Electrical Gradients to Promote Convection in Porous Membrane Supports, with B. Krantz and G. Jarvinen, $35,000, 2003.

DOD/Army, Multiscale Modeling of Ion Channel Conformational Transitions in Selective Membranes, $30,000 (2003).

NSF MAST Membrane Center, Using Electrical Gradients to Promote Convection in Porous Membrane Supports, with B. Krantz and G. Jarvinen, $35,000, 2004.

NSF REU grant co PI.  This grant allows undergraduates from around the country to do research in our department each summer.   I have mentored several of these students.

DOD/Army, Multiscale Modeling of Complex Systems: Conformational Transitions in Proteins, $150,000 2004-2006, W911NF-04-1-0381.  Army-W911NF-04-1-0381.

NSF, CHE-0709560 Modeling specific-ion effects in aqueous solutions and ion channels, $409,000, 2007-10.

DOD/Army, Universal Sensor Using Biological Ion Transport Molecules and Aptamers, $1,500,000, submitted, 2008.

 

 

Conference Organizer

Organized European Center for Calculations on Atoms and Molecules (CECAM-Paris) symposium on Simulation of Quantum Impurities, July, 1993.

Midwest Regional ACS Meeting, Spring, 1996. Symposium on Theory and Experiment of Fluid Interfaces.

Midwest Regional ACS Meeting, Spring, 2000. Symposium on Methods and Applications in Electrostatics and Electronic Structure.

CECAM workshop on Real Space methods in Electronic Structure Calculations, June, 2005.

Oesper Symposium, 2005 in honor of Dr. Adrian Parsegian of NIH.

Sanibel Symposium, 2007, organized a session on ion channels.

 

Presentations since 1998

1998

Invited Seminar, Department of Physics, University of Cincinnati, Computer Simulations of Phase Equilibria in Fluid Mixtures, January, 1998.

Invited Seminar, Department of Physics and Institute for Nuclear Theory, University of Washington, Multigrid Methods in Density Functional Theory, March, 1998.

Invited Seminar, National Institutes of Health, Computational Chemistry Division, Multigrid Methods in Density Functional Theory, April, 1998.

Invited Seminar, Proctor and Gamble Miami Valley Research Laboratories, Molecular Level Simulations of Chromatographic Partitioning, April, 1998.

Seminar, Midwest Theory Conference, Multigrid Methods in Density Functional Theory, May, 1998.

Poster Presentation, StatPhys 20, Paris, Multigrid Configurational Bias Monte Carlo Simulations of Polyelectrolyte Chains at the Nonlinear Poisson-Boltzmann Level, July, 1998.

Invited Seminar, Department of Chemistry, University of Pittsburgh, Multigrid Configurational Bias Monte Carlo Simulations of Polyelectrolyte Chains at the Nonlinear Poisson-Boltzmann Level, August, 1998.

Invited Seminar, Unified Chromatography Symposium, National ACS Meeting, Boston, Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography, August, 1998.

Invited Seminar, Argonne National Laboratories, Multigrid Methods in Density Functional Theory, October, 1998.

Invited Seminar, Department of Chemistry, Miami University, Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography, November, 1998.

 

1999

Invited Seminar, Duquesne University, Multigrid Methods in Density Functional Theory, February, 1999.

Invited Seminar, University of Kentucky, Department of Computer Science, Multigrid Methods in Density Functional Theory, March, 1999.

Invited Seminar, Regional ACS Meeting, Columbus, OH, Multigrid Methods for Solving Nonlinear Problems in Density Functional Theory, June, 1999.

Invited Seminar, Workshop on Electrostatic Interactions in Computer Simulations of Condensed Media, Multiscale Techniques for Electrostatics and Eigenvalue Problems in Real Space, June, 1999.

Invited Seminar, Idaho National Engineering and Environmental Laboratory, Idaho Falls, ID, Modeling of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatographies, June, 1999.

Seminar, New Orleans National ACS Meeting, Multigrid Methods for Solving the Kohn-Sham Equations, August, 1999.

Invited Seminar, Department of Chemistry, University of West Virginia, Multiscale Methods in Chemistry, October, 1999.

 

2000

Invited Seminar, Workshop on Scale-Parity Multi-Scale Simulation of Chemo-Mechanical Properties at Sanibel Symposium, St. Augustine, FL, Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques, February, 2000.

Invited Seminar, NATO Eilat Workshops on Multiscale Computations, Eilat, Israel, Efficient Real-Space Solution of Poisson Problems and the Kohn-Sham Equations with Multiscale Techniques, April, 2000.

Invited Seminar, DOE Conference on Computational Materials, Maui Supercomputer Center, Multiscale Methods for Electronic Structure, December, 2000.

 

2001

Invited Seminar, University of Pittsburgh and Carnegie-Mellon Theory Colloquium, Multiscale Methods in Density Functional Theory, February, 2001.

Invited Seminar, National ACS Meeting, San Diego, Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques, April, 2001.

Invited Seminar, Howard University, Computer Simulations of Solute Transfer in Liquid Chromatography, April, 2001.

Invited Seminar, Army Aberdeen Testing Grounds, Emerging Methods in Computational Chemistry and Materials, Efficient Multiscale Methods in Density Functional Theory, May, 2001.

Invited Seminar, CECAM workshop on Electrostatics for Complex Molecular Systems: Continuum Models and Beyond, Efficient Multiscale Methods in Density Functional Theory, June, 2001.

Invited Seminar, University of Illinois, Dept. of Physics, Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques, Oct., 2001.

2002

Invited Seminar, Wabash College, Computer Simulations of Solute Transfer in Liquid Chromatography, Feb., 2002.

Invited Seminar, Los Alamos National Laboratory, Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques, Jun., 2002.

 

2003

Invited Seminar, American Physical Society Meeting, Multiscale Methods for Electrostatics and Electronic Structure, Mar., 2003.

Invited Seminar, American Chemical Society Meeting, Multiscale Methods for Eigenvalue Problems, Mar., 2003.

Invited Seminar, Workshop on Multiscale Simulation of Polymers, Wright Patterson AFB, Multiscale Methods for Eigenvalue Problems, Mar., 2003.

Invited Seminar, University of Nevada Reno, Multiscale Methods for Electrostatics and Electronic Structure, Apr., 2003.

Invited Seminar, Pittsburgh Supercomputer Center, Multiscale Modeling of Ion Permeation through Biological Channels, May, 2003.

Invited Seminar, Telluride Conference on Ion Channels, Multiscale Modeling of Ion Permeation through Biological Channels, July, 2003.

Invited Seminar, Rush Medical Center, Ion Transit Pathways and Gating in ClC Chloride Channels, November, 2003.

 

2004

Invited Seminar, Wayne State University Chemistry Department, Ion Transit Pathways and Gating in ClC Chloride Channels, April, 2004.

Invited Seminar, University of Florida Quantum Theory Project, Ion Transit Pathways and Gating in ClC Chloride Channels, April, 2004.

Invited Seminar, Telluride Workshop on Ion Channels, Ion Transit Pathways and Gating in ClC Chloride Channels, July, 2004.

Invited Seminar, Miami University, Physics Department, Ion Transit Pathways and Gating in ClC Chloride Channels, September, 2004.

Invited Seminar, University of Memphis Chemistry Department, Ion Transit Pathways and Gating in ClC Chloride Channels, December, 2004.

 

2005

Invited Seminar, SIAM Meeting on Computational Methods, Orlando Multiscale Methods for Electronic Structure and Membrane Channels, February, 2005.

Invited Seminar, Los Alamos National Laboratory, Quantum Contributions to Free Energies in Fluids, March, 2005.

Invited Seminar, Lyon France, CECAM Workshop on Real-space Methods, Real-space Multigrid Method for Quantum Transport, June, 2005.

Invited Seminar, Telluride Workshop on Ion Channels, Ion Transit Pathways and Gating in ClC Chloride Channels, August, 2005.

Invited Seminar, University of Pittsburgh, Ion Transit through Chloride Channels, November, 2005.

Invited Seminar, Elizabethtown College, Ion Transit through Chloride Channels and Transporter Behavior, November, 2005.

 

2006

Invited Seminar, Telluride Science Research Center, Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs. July, 2006.

Invited Seminar, Australian National University,  Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs, September, 2006.

Invited Seminar, Department of Mathematics, University of Cincinnati, Computational Methods for Ion Transit through Chloride Channels and Transporter Behavior, December, 2006.

 

2007

Invited Seminar, Sanibel Symposium on Theoretical/Computational Chemistry, February, 2007.

Invited Seminar, National ACS meeting, Symposium honoring Barry Honig, March, 2007.

Invited Seminar, DoD Workshop on Modern Methods of Computational Chemistry and High-Performance Computing, June, 2007.

Invited Seminar, NSF workshop on nanoelectronics, The Emerging Importance of Real-Space Multiscale Methods for Electronic Structure and Electron Transport, October, 2007.

 

2008

Invited Seminar, Dept. of Molecular and Cellular Physiology, University of Cincinnati, Ion-transit pathways and gating inbacterial H+/Cl– transporters, February, 2008.

Invited Seminar, International Workshop on Mathematical and Numerical Methods for Free Energy Calculations in Molecular Systems, Banff, Canada, Methods for Quasichemical Calculations of Absolute Hydration Free Energies, June, 2008.

Poster, Amerian Conference on Theoretical Chemistry, Evanston, IL, Methods for Quasichemical Calculations of Absolute Hydration Free Energies, July, 2008.

Invited Seminar, Workshop Honoring Prof. Jimmie Doll, Santa Fe, NM, August, 2008.

 

Books

T. L. Beck, M. E. Paulaitis, and L. R. Pratt, The Potential Distribution Theorem and Models of Molecular Solutions, (Cambridge University Press, Cambridge, 2006).

 

Publications

1983

  1. W. E. Farneth and T. L. Beck, Intramolecular Hydrogen Isotope Effects in the Pyrolysis of Diethyl Carbonate–1,1,1,2,2-d5, Intl. J. Chem. Kin., 15, 461-468 (1983).

 

1986

  1. J. Jellinek, T. L. Beck, and R. S. Berry, Solid-Liquid Phase Changes in Simulated Isoenergetic Ar13, J. Chem. Phys., 84, 2783-2794 (1986).

 

1987

  1. T. L. Beck, J. Jellinek, and R. S. Berry, Rare Gas Clusters: Solids, Liquids, Slush, and Magic Numbers, J. Chem. Phys., 87, 545-554 (1987).
  2. T. L. Beck and R. S. Berry, Steepest Descent Quenches and the Melting of Microclusters, in The Physics and Chemistry of Small Clusters, eds. P. Jena, B. Rao, and S. Khanna, 213-218 (Plenum, New York, 1987).
  3. R. S. Berry, T. L. Beck, H. L. Davis, and J. Jellinek, Melting and Freezing of Microclusters, in The Physics and Chemistry of Small Clusters, eds. P. Jena, B. Rao, and S. Khanna, 185-191 (Plenum, New York, 1987).
  4. T. L. Beck, Ph.D. Thesis, Cluster Melting: Structure and Dynamics, Department of Chemistry, University of Chicago, 1-232 (1987).

 

1988

  1. R. S. Berry, T. L. Beck, H. L. Davis, and J. Jellinek, Solid-Liquid Phase Behavior in Microclusters, in Advances in Chemical Physics, Vol. 70, 75-138, Part 2, eds. I. Prigogine and S. A. Rice (Wiley, New York, 1988).
  2. T. L. Beck and R. S. Berry, The Interplay of Structure and Dynamics in the Melting of Small Clusters, J. Chem. Phys., 88, 3910-3922 (1988).
  3. H. L. Davis, T. L. Beck, P. Braier, and R. S. Berry, Time Scale Considerations in the Characterization of Gelting and Freezing in Micro-clusters, in The Time Domain in Surface and Structural Dynamics, eds. G. J. Long and F. Grandjean, 535-549 (Kluwer Academic, New York, 1988).
  4. R. S. Berry, H. L. Davis, and T. L. Beck, Finding Saddles on Multi-dimensional Potential Surfaces, Chem. Phys. Lett., 147, 13-17 (1988).
  5. T. L. Beck, D. M. Leitner, and R. S. Berry, Melting and Phase Space Transitions in Small Clusters: Spectral Characteristics, Dimensions, and K- entropy, J. Chem. Phys., 89, 1681-1694 (1988).
  6. J. D. Doll, T. L. Beck, and D. L. Freeman, Quantum Monte Carlo Dynamics: The Stationary Phase Monte Carlo Path Integral Calculation of Finite Temperature Time Correlation Functions, J. Chem. Phys., 89, 5753-5763 (1988).
  7. T. L. Beck, book review of Advances in Chemical Physics, Vol. 70, Part 1, J. Amer. Chem. Soc., 110, 7266-7267 (1988).

 

1989

  1. T. L. Beck, J. D. Doll, and D. L. Freeman, Locating Stationary Paths in Functional Integrals: An Optimization method Utilizing the Stationary Phase Monte Carlo Sampling Function, J. Chem. Phys., 90, 3181-3191 (1989).

 

  1. T. L. Beck, J. D. Doll, and D. L. Freeman, The Quantum Mechanics of Cluster Melting, J. Chem. Phys., 90, 5651-5656 (1989).
  2. J. D. Doll, T. L. Beck, and D. L. Freeman, Classical Monte Carlo Dynamics: A Simulated Annealing Approach to the Construction of Double-ended Classical Trajectories, in the Proceedings of the Sanibel Conference on Quantum Chemistry, IntÕl. Journal of Quantum Chemistry Symp., 23, 73-79 (1989).

 

1990

  1. J. D. Doll, T. L. Beck, and D. L. Freeman, Equilibrium and Dynamical Fourier Path Integral Methods, Advances in Chemical Physics, Vol. 78, 61-127, ed. S. A. Rice and I. Prigogine (1990).
  2. W. E. Farneth, M. W. Thomsen, and T. L. Beck, Frequency-Dependent Branching Ratio in the Infrared Multiphoton Photochemistry of Diethyl Carbonates, J. Phys. Org. Chem., 3, 567-574 (1990).
  3. D. L. Freeman, T. L. Beck, and J. D. Doll, Stationary Phase Monte Carlo Evaluation of Direct Time Finite Temperature Dipole Autocorrelation Functions, in the Proceedings of the Los Alamos Conference on Quantum Simulations of Condensed Matter Phenomena, World Scientific, NY, 58-70, 1990.
  4. T. L. Beck and T. L. Marchioro, Dynamics of Diffusion in Small Cluster Systems, J. Chem. Phys., 93, 1347-1357 (1990).
  5. T. L. Beck and T. L. Marchioro, Time Scales for the Observation of Diffusion in Very Small Systems, Phys. Rev. A., 42, 5019-5021 (1990).

 

1992

  1. T. L. Marchioro and T. L. Beck, Monte Carlo Evaluation of Real Time Coherent State Path Integrals, J. Chem. Phys., 96, 2966-2977 (1992).
  2. T. L. Beck, Quantum Path Integral Extension of Widom's Test Particle Method for Chemical Potentials with Application to Isotope Effects on Hydrogen Solubilities in Model Solids, J. Chem. Phys., 96, 7175-7177 (1992).
  3. T. L. Beck, J. R. Walker, and T. L. Marchioro II, From Clusters to Liquids: Diffusion, Stokes-Einstein Behavior, and Solvation in Mixed Molecule-Rare Gas Clusters, The Physics and Chemistry of Finite Systems: From Clusters to Crystals, ed. P. Jena, B. Rao, and S. Khanna, 351-356 (Kluwer, Boston, 1992).

 

 

1993

  1. S. J. Klatte and T. L. Beck, Molecular Dynamics of Tethered Alkanes: Temperature-Dependent Behavior in a High-Density Chromatographic System, J. Phys. Chem., 97, 5727-5734 (1993).
  2. T. L. Beck and T. L. Marchioro II, The Quantum Potential Distribution Theorem, in Path Integrals from meV to MeV: Tutzing 1992, eds. H. Grabert, A. Inomata, L.S. Schulman, and U. Weiss, 238-243 (World Scientific, Singapore, 1993).
  3. J. F. Wheeler, T. L. Beck, S. J. Klatte, L. A. Cole, and J. G. Dorsey Phase Transitions of Reversed Phase Stationary Phases: Cause and Effects in the Mechanism of Retention, J. Chromatog., A656, 317-333 (1993).
  4. S. J. Klatte, Z. Zhang, and T. L. Beck, Computer Simulation of Chain Molecule-Inorganic Interphases: Chromatographic Stationary Phases and Rigid Rod Self-Assembled Monolayers, Mat. Res. Soc. Symp. Ser., Polymer/Inorganic Interfaces, 304, 141-146 (1993).

 

1995

  1. S. J. Klatte and T. L. Beck, Molecular Dynamics Simulations of Tethered Alkane Chromatographic Stationary Phases, J. Phys. Chem., 99, 16024-16032 (1995).
  2. K. A. Iyer, M. Merrick and T. L. Beck , Application of a Distributed Nucleus Approximation in Grid-Based Minimization of the Kohn-Sham Energy Functional, J. Chem. Phys., 103, 227-233 (1995).
  3. M. Merrick, K. Iyer and T. L. Beck, Multigrid Method for Electrostatic Computations in Numerical Density Functional Theory, J. Phys. Chem., 99, 12478-12482 (1995).
  4. A. Liu and T. L. Beck, Determination of Excess Gibbs Free Energy of Quantum Mixtures by MC Path Integral Simulations, Mol. Phys., 86, 225-233 (1995).
  5. T. L. Beck, M. P. Merrick and K. A. Iyer, Multigrid Method for Large Scale Electronic Structure, in Grand Challenges in Computer Simulation, A. Tentner, ed., The Society for Computer Simulation, 1995.

 

1996

  1. J. T. Young, F. J. Boerio, Z. Zhang, and T. L. Beck, Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. I. Raman and Infrared Investigation, Langmuir, 12, 1219-1226 (1996).
  1. Z. Zhang, T. L. Beck, J. T. Young, and F. J. Boerio, Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. II: Molecular Dynamics Simulations, Langmuir, 12, 1227-1234 (1996).
  2. S. J. Klatte and T. L. Beck, Microscopic Simulation of Solute Transfer in Reversed Phase Liquid Chromatography, J. Phys. Chem., 100, 5931-5934(1996).
  3. M. P. Merrick, K. A. Iyer and T. L. Beck, Multigrid Electrostatic Computations in Density Functional Theory, in proceedings of Les Houches Workshop, Quantum Mechanical Simulation Methods for Studying Biological Systems, eds. D. Bicout and M. Field, 285-294 (Springer, New York, 1996).
  4. T. L. Beck, comment on Influence of Chain Length and Surface Density on the Conformation and Mobility of n-Alkyl Ligands Chemically Immobilized onto a Silica Surface, Anal. Chem., 68, 1973. (1996).
  5. A. Liu and T. L. Beck, Calculation of Thermodynamic Derivatives from NPT Computer Simulation in Combination with the Kirkwood-Buff Theory, Chem. Phys. Lett., 258, 271-275 (1996).
  6. A. Liu and T. L. Beck, Prediction of Liquid-Liquid Phase Equilibrium of He + H2 Mixtures by NPT Molecular Dynamics Simulations, J. Chem. Phys., 105, 2424-2428 (1996).
  7. A. Liu and T. L. Beck, Methods of Single and Multi Step Particle Switching in Simulations of Mixtures, J. Phys. Chem., 100, 16002-16005 (1996).

 

1997

  1. T. L. Beck, K. A. Iyer, and M. P. Merrick, Multigrid Methods in Density Functional Theory, IntÕl. J. Quant. Chem., 61, 341-348 (1997).
  2. T. L. Beck, Real Space Multigrid Solution of Electrostatics Problems and the Kohn-Sham Equations, IntÕl. J. of Quant. Chem., 65, 477-486 (1997).

 

1998

  1. A. Liu and T. L. Beck, Vapor-Liquid Equilibria of Binary and Ternary Mixtures Containing Methane, Ethane, and Carbon Dioxide from Gibbs-Ensemble Simulations, J. Phys. Chem. B, 102, 7627-31 (1998).
  2. R. Coalson and T. L. Beck, Numerical Methods for Solving Poisson and Poisson-Boltzmann Type Equations, Encyclopedia of Computational Chemistry, ed. P. von Rague Schleyer, v. 3, pp. 2086-2100 (John-Wiley, New York, 1998).

 

1999

  1. T. L. Beck, Multigrid High Order Mesh Refinement Techniques for Composite Grid Electrostatics Calculations, J. Comp. Chem., 20, 1731-9 (1999).
  2. T. L. Beck, Multiscale Techniques for Electrostatics and Eigenvalue Problems in Real Space, in Simulation and Theory of Electrostatic Interactions in Solution, ed. G. Hummer and L. R. Pratt (AIP Press, New York, 1999).

 

2000

  1. T. L. Beck and S. J. Klatte, Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography, in ACS Symposium Series 748, 67-81, Unified Chromatography, eds. T. Chester and J. Parcher (2000).
  2. J. Wang and T. L. Beck, Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques, J. Chem. Phys., 112, 9223-8 (2000).
  3. T. L. Beck, Real Space Mesh Techniques in Density Functional Theory, Rev. Mod. Phys., 72, 1041-1080 (2000).

 

2001

  1. T. L. Beck, Multiscale Methods for Self-Consistent Electronic Structure in Real Space, in Multiscale Computational Methods in Chemistry and Physics, NATO Science Series, v. 177, Computer and Systems Sciences, edited by A. Brandt, J. Bernholc, and K. Binder 2001.

 

 

2003

52.  N. Wijesekera, G. Feng, and T. L. Beck, Multiscale Algorithms for Eigenvalue Problems, J. of Theor. Comput. Chem., 2, 553-562 (2003).

 

2004

53.  S. Tsonchev, R. D. Coalson, A. Liu, and T. L. Beck, Flexible Polyelectrolyte Simulations at the Poisson-Boltzmann Level: a Comparison of the Kink-Jump and Multigrid Configurational Bias Monte Carlo Methods, J. Chem. Phys., 120, 9817-9821 (2004).

54.  J. Yin, Z. Kuang, U. Mahankali, and T. L. Beck, Ion Transit Pathways and Gating in ClC Chloride Channels, Proteins: Struct., Funct., and Bioinform., 57, 414-421 (2004).

55.  J. Meija, T. L. Beck, and J. A. Caruso, Interpretation of Alkyl Diselenide and Selenosulfenate Mass Spectra, J. Am. Soc. Mass Spectrom., 15, 1325-1332 (2004).

 

2005

56.  H. S. Ashbaugh, L. R. Pratt, M. E. Paulaitis, J. Clohecy, and T. L. Beck, Deblurred Observation of the Molecular Structure of a Water-Oil Interface, JACS (Communication) 127, 2808-2809 (2005).

57.  T. L. Beck, book review of Path Integrals in Quantum Mechanics, Statistics, Polymer Physics, and Financial Markets,(World Scientific, New Jersey, 2004) 3rd edition, by Hagen Kleinert, review for Materials Research Society Bulletin, (November, 2005).

 

2006

58.  T. L. Beck, J. Yin, Z. Kuang, U. Mahankali, and G. Feng, Comment on Ion Transit Pathways and Gating in ClC Chloride Channels, Proteins: Struct., Funct., and Bioinform., 62, 553-554 (2006).

59.  G. Feng and T. L. Beck, Nonlinear Multigrid Eigenvalue Solver Utilizing Nonorthogonal Localized Orbitals, Physica Status Solidi B  243, 1054-1062 (2006).

60.  G. Feng, N. Wijesekera, and T. L. Beck, Multigrid Simulation Method for Quantum Transport in Molecular Electronic Devices, 2006 6th IEEE Conference on Nanotechnology Proceedings, Library of Congress number 2005937117, ISBN 1-4244-0078-3, IEEE Catalog number 06TH8861C (2006).

 
2007

61.  T. L. Beck, Quantum Contributions to Free Energy Changes in Fluids, in Free energy calculation:  Theory and applications in chemistry and biology, edited by A. Pohorille and C. Chipot, (Springer-Verlag, 2007).

62.  G. Feng, N. Wijesekera, and T. L. Beck, Real-Space Multigrid Method for Linear-Response Quantum Transport in Molecular Electronic Devices, IEEE Transactions on Nanotechnology 6, 238-244  (2007).

63.  N. Wijesekera, G. Feng, and T. L. Beck, Efficient Multiscale Algorithms for Solution of Self-consistent Eigenvalue Problems in Real Space, Phys. Rev. B 75, 115101 (2007).

64.  Z. Kuang, U. Mahankali, and T. L. Beck, Proton Pathways and H+/Cl- Stoichiometry in Bacterial Chloride Transporters, Proteins: Structure, Function, and Bioinformatics  68, 26-33 (2007).

65.  T. L. Beck, book review, of The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, edited by C. F. Matta and R. J. Boyd, JACS 129, 13356-13358 (2007).

 

2008

 

66.  Z. Kuang, A. Liu, and T. L. Beck, TransPath: A Computational Method for Locating Ion Transit Pathways through Membrane Proteins, Proteins: Structure, Function, and Bioinformatics 71, 1349-1359 (2008).

67.  D. M. Rogers and T. L. Beck, Modeling molecular and ionic absolute solvation free energies with quasi-chemical theory bounds (submitted, J. Chem. Phys., 2008).

68.  T. L. Beck, Real-Space and Multigrid Methods in Chemistry, Reviews in Computational Chemistry (invited, in press, 2008).

 

To be submitted

69.  G. Feng, T. L. Beck, and L. R. Pratt, Accurate Electrostatic Contributions to Ion Solvation Free Energies from a Single Simulation, (to be submitted, 2008)

70.  G. Feng, T. L. Beck, and L. R. Pratt,``Electrostatic Contributions to Molecular Solvation Free Energies from a Single SimulationÕÕ (to be submitted, 2008)

71.  G. Feng, T. L. Beck, and L. R. Pratt, Potentials of Mean Force for Ion Transit through Channels, (to be submitted, 2008)

72.  M. Jayasinghe and T. L. Beck, Free energy simulations for the transfer of uranyl complexes across water-oil and water-oil/tributyl phosphate (TBP) interfaces, (to be submitted, 2008).

 

 

 

See http://bessie.che.uc.edu/tlb/research for some of the publications and talks.

 

Citations

~1500 as of 2005

 

Outside Interests

My family! Jazz and blues bass, Member of the Cincinnati Dancing Pigs Jugband, hiking, backpacking, Dutch (my dog).