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Thomas L. Beck, Professor of Chemistry and
Physics
Vita revised July 2021
Professor, Departments of Chemistry and
Physics
Head, Department of Chemistry
University of Cincinnati
PO Box 210172
Cincinnati, OH 45221-0172
Phone: 513-556-4886
FAX: 513-556-9239
Email: thomas.beck@uc.edu
Webpage: http://homepages.uc.edu/~becktl/
Office: 1301 Crosley
McMicken College of Arts and Sciences
Birthdate: March 11, 1960
Birthplace: Fergus Falls, MN
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.
Head, Department of Chemistry, University of
Cincinnati, Cincinnati, OH, 2017-2022.
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.
Chosen as senior lecturer, University of
Florence, Italy, to give 1 month of lectures on solution phase chemistry and
its applications. Also 2 invited lectures on modern energy science. May-Jun,
2017.
Keynote address, German workshop on structural predictions of membrane
proteins: From ion
channels to G-protein coupled receptors, Forschungszentrum Julich, Germany,
November, 2019.
Invited graduate short
course, “Basic statistical mechanics and thermodynamics of ion transport and
binding in channel proteins”, Forschungszentrum Julich, Germany, November,
2019
Chair,
Graduate Fellows, University of Cincinnati, 2020-2022.
Societies
American Chemical Society
Research Interests
Monte Carlo methods, path integrals for many-body quantum mechanics, theory
of chemical separations, methods for large-scale electronic structure and
electrostatic calculations, theory and modeling of biological membrane
channel proteins, specific ion effects.
High School Students Supervised
David Fieno (1993-4, national science fair award winner), Ravi Sheth (2009+),
Shivam Shah (2010+), Saagar Chokshi (2015+).
3 high school students (Dan Shannon instructor)
from Moeller High School (2016-7) chose our work on the chloride channel to
present at the American Society for Biochemistry and Molecular Biology
conference in April 2017 in Chicago. I have mentored them as they learned
the intricate details of how this molecular machine works.
Undergraduate Students Supervised
Emily Cukier (REU, 2002), Sherry Mori (REU, 2003), David Rogers, Elijah
Gregory (REU, 2005), Nathaniel Musin (2006), Michael Munchel (2008), Kevin
Kerian (REU, 2009), Alexis Miller (capstone 2012-13), Leah Griffin (capstone
2012-13), Emma Mack (capstone 2013-2014), Sarah Lucas (2016-7) capstone
project.
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
(2010), Philip Durham, David Rogers (2009). (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 (URC 2009), Ben Heroux (2009-2010), Blake Baird (2009-),
Zhihong Chen (2010-2015), Binh Dinh (2010-), Ayse Arslanargin (2010-2015), Yu
Shi (2011-2015), Travis Pollard (2012-2017), August Powers (2013-), Zohre
Gorunmez (2013-2019), Jennifer Hoffman (2013), Carrie Doyle (2014-2020),
Andrew Eisenhart (2015+), Rachael Wessner (2016+), Mimi Liu (2017+)
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, Floyd Stanley, Lisa Meyers, Sam Tonddast-Navaei,
Kelly Haines, Li Duan, Andrea Kravats, Leiyuchuan Ding, Huan Wang, Nathan
Smith, Patrick Malsom (physics), Laura Pinelo, Nicholas Bodmer, Kevin
Lavelle, Mahendra Thapa (physics), Allison Talley, Abdolreza Javidialesaadi,
Nan Jiang, Qi Wang, Joel Andersen, Zhenhao Wang, Yasan Fonseca, Peter Lobue,
Jamison Reifstock, Rohith Varikoti, Cong Wang
Postdoctoral Researchers Supervised
Thomas Marchioro (1989-91), Karthik Iyer (1993-5), Anping Liu (1994-6), Jian
Wang (1998), Guogang Feng (2002-2006), Zhifeng Kuang (2002-2006), Jian Yin
(2002-2005), Dov Bai (2003), Nimal Wijesekera (2004-6), Zhen Zhao (2008-10),
Usha Viswanathan (2014-5), Yu Shi (2015+).
Courses taught
2012
Winter Quarter: 382 (undergrad pchem thermo, 40 students), 722 (grad pchem
stat mech/thermo, 5 students)
Spring Quarter: 723 (grad pchem kinetics, 5 students)
Fall Semester: 8063 (grad special topics, computational chemistry, 2
students, 1 audit)
2014
Spring Semester 8062 (grad thermo/stat
mech/kinetics, 18 students)
Spring Semester 3021 (undergrad quantum
chemistry, 15 students)
Fall Semester 1008 (Sustainable energy and
society, freshman seminar, 33 students)
2015
Spring Semester off (release for serving as
Chair of Statewide Users Group at Ohio Supercomputer Center)
Fall Semester 1008 (Sustainable energy and
society, freshman seminar, 42 students)
2016
Spring Semester 8062 (grad thermo/stat mech/kinetics, 2 students)
Fall Semester 1008 (Sustainable energy and
society, freshman seminar, 42 Students)
2017
Spring Semester 8069 (Sustainable chemistry,
graduate special topics, 16 Students)
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-.
Chair, Chemistry Awards Committee, 2010-2012, 2013-4
DOE Panel, 2012
NSF Panel, 2013.
NSF Panel, 2014.
Chair, State Users Group, Ohio Supercomputer
Center, 2014-6
Member, Allocations Committee, Ohio
Supercomputer Center, 2014-6
Member, Advisory Board, Ohio Supercomputer
Center, 2014-6
Chair of Chemistry RPT Committee, Fall 2015+
Head, Department of Chemistry, Aug. 2017+
NSF Panel, 2018
Dean Search Committee, 2019
Chair, Fellows of the Graduate School, 2020-2
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.
NSF, CHE-1011746 Theory and Modeling of Specific Ion Effects in Chemistry and
Biology, $420,000 8/1/10-7/31/13, plus an supplement of roughly $8000 to
support a high school student performing summer research.
NIH, Computational/Experimental Studies of Chloride Channels/Transporters,
(submitted, with Rob Coalson, U Pittsburgh and T.-Y. Chen, UC Davis), $2.5
million (denied).
Ohio Supercomputer Center, Computational
Studies of Specific Ion Effects in Water and Ion Channels: Application for an
OSC Discovery Account (135,000 RUs)
NSF, Collaborative Research- Charge transfer
models for Aqueous Systems, Ions and Ligand Binding, $948,000 requested, with
Steve Rick and David Mobley (U New Orleans) and Susan Rempe (Sandia Labs),
not awarded.
DOE, Multiscale theory and modeling for bio-inspired carbon-sequestering
materials, (not awarded, 2012) $1086082
NSF, CHE-1266105, Theory and modeling of specific ion solvation in water and
non-aqueous solvents with applications to energy storage, 2013-6, $420000
OSC, Yearly Discovery Account award, 225000
RUs, 2014.
P and G Sim Center support, Travis Pollard,
2013-4 $35000.
P and G Sim Center support, August Powers,
2014. $20000.
OSC, Yearly Discovery Account award, 300000
RUs, 2015
P and G grant, Forecasting Stability: Studies
of surfactant phase behavior, 2014-5, $60000.
P and G gift fund, Forecasting Stability: Studies
of surfactant phase behavior, 2015-6, $100000.
NSF, CHE-1565632, Quantum Models of Ion
Solvation Thermodynamics, 2016-2020, $435000.
OSC, Yearly Discovery Account award, 300000
RUs, 2016
OSC, Yearly Discovery Account award, 400000
RUs, 2017
OSC, Yearly Discovery Account award, 330000
RUs, 2018
NSF-MRI 2018617, Acquisition of High-Performance
Computing Cluster for Research and Workforce Development at University of
Cincinnati, (co-PI, Prashant Khare PI), $857,000, 2020-2023.
NSF, CHE-1955161, Quantum-Designed Models of Bulk and Interfacial Solvation,
$510000, 2020-2023.
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.
Telluride Workshop, 2010, Ions in aqueous solutions and molecular biology:
theory, simulation, modelling, with Lawrence Pratt and Susan Rempe
Telluride Workshop, 2012, Ions in aqueous
solutions and molecular biology: theory, simulation, modelling, with Lawrence
Pratt and Susan Rempe
International workshop on Water and Aqueous Solutions, July 2013, Florence,
Italy, with Barry Ninham, Adrian Parsegian, and Pierandrea Lo Nostro
Telluride Workshop, 2014, Ions in
aqueous solutions and molecular biology: theory, simulation, modelling, with
Lawrence Pratt and Susan Rempe.
Central Regional ACS Meeting, Cincinnati, OH, May, 2016.
Chaired session on computational chemistry in biology and energy storage.
Telluride Workshop, 2016, Ions in aqueous
solutions and molecular biology: theory, simulation, modelling, with Lawrence
Pratt and Susan Rempe.
CECAM workshop, 2018, Physiological role of
ions in the brain: towards a comprehensive view by molecular simulation,
Pisa, Italy.
Telluride Workshop, 2018, Ions in aqueous solutions and molecular
biology: theory, simulation, modelling, with Lawrence Pratt and Susan Rempe.
Telluride Workshop, 2020, Ions in aqueous
solutions and molecular biology: theory, simulation, modelling, with Lawrence
Pratt and Susan Rempe. Postponed due to pandemic.
Presentations since 2006
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, Modeling
molecular and ionic absolute solvation free energies with quasi-chemical
theory bounds August, 2008.
Invited Seminar, American Society of Mechanical Engineers conference,
Baltimore, Ion transport through membrane channels, October, 2008.
2009
Invited seminar, National APS meeting, Pittsburgh, Ion transit through
chloride channels, March, 2009.
Invited seminar, Los Alamos National Laboratory, Molecular dynamics
simulations of the structure and thermodynamics of carrier-assisted uranyl
ion extraction. June, 2009.
Invited seminar, Telluride workshop on ion channel biophysics, Telluride, CO,
Anion free energies in solution and in the chloride channel, August,
2009.
Invited seminar, Telluride workshop epithelial physiology and cell biology,
Telluride, CO, Transport through chloride channels and high temperature
applications, August, 2009.
Invited seminar, Tulane University, Quasi-Chemical Approach for Anion
Hydration, October, 2009.
Invited seminar, Ohio State University, Quasi-Chemical Approach for Anion
Hydration, October, 2009.
2010
Invited Seminar, Telluride Workshop on Ions in Aquesou Solutions and
Molecular Biology: Theory, Simulation, and Modelling, "Ion
Hydration: Thermodynamics, Polarization, and Charge Transfer, July, 2010.
Invited seminar, Pacifichem 2010, Honolulu, Structural and thermodynamic
analysis of anion hydration with quasichemical theory, December, 2010
2011
Invited Seminar, Univ of Colorado-Denver, "Ions in water and in membrane
channel proteins", March, 2011
Invited Seminar, Purdue Univ, "Ions in water and in membrane channel
proteins", March, 2011
Invited Seminar, Univ of Delaware, "Ions
in water and in membrane channel proteins", April, 2011
Invited Seminar, Telluride Workshop on Ions and
Osmolytes, "A local entropic signature of specific ion hydration",
July, 2011
Invited Seminar, National ACS meeting, Denver,
CO, "Computer simulation studies of anion hydration free energies and
local structure," August, 2011.
Invited Seminar, Pacific NW labs, Richland, WA,
"Ion hydration free energies and entropies by energetic partitioning of
the potential distribution theorem: application to the interaction of ions
with interfaces," October, 2011.
2012
Invited Seminar, Mardi Gras symposium, LSU,
"Driving forces for ion interactions with the water liquid-vapor
interface: does the water surface potential play a role?", February,
2012
Invited Seminar, National ACS meeting, San
Diego, CA, “Ion hydration free energies and entropies by energetic partitioning”,
March, 2012.
Invited Seminar, IUPUI Department of Physics,
"Specific ion effects near the water surface: does the water
surface potential play a role?", April 30, 2012.
Invited Seminar, USC Department of Chemistry, "Specific ion effects near
the water surface: does the water surface potential play a role?",
April 30, 2012.
Invited Seminar, UC Irvine Department of Chemistry, "Specific ion
effects near the water surface: does the water surface potential play a
role?", May 1, 2012.
Invited Seminar, Telluride Science Research
Center, "What drives ions to or from the water surface?", July,
2012.
Invited Seminar, National ACS meeting,
Philadelphia, PA, "Does the water surface potential play a role in ion
segregation to the water liquid-vapor interface?", August, 2012.
2013
Invited Seminar, Tulane University,
"Length scales and interfacial potentials in ion hydration", April,
2013.
Invited Seminar, PNNL, "Length scales and interfacial
potentials in ion hydration", May, 2013.
Invited Seminar, Florence Workshop on Water and Aqueous Solutions, "The
influence of water interfacial potentials on ion hydration in the bulk and
near interfaces", July, 2013.
Invited Seminar, Telluride Science Research Center, "Temperature
dependence of gramicidin channel structure and transport", July,
2013.
Invited Seminar, National ACS meeting,
Indianapolis, IN, "Length scales and interfacial potentials in
ion hydration”, August, 2013.
2014
Invited Seminar, Telluride Science Research
Center, "Proton hydration thermodynamics and the electrochemical surface
potential of water", July, 2014.
Invited Seminar, National ACS meeting, San
Francisco, CA "Proton hydration thermodynamics and the electrochemical
surface potential of water”, August, 2014.
2015
Invited Keynote Seminar, Conference on
Numerical Methods in Quantum Chemistry, “Real-space electronic structure on
grids and with random walks,” Tromso, Norway, Jan. 2015.
Invited Keynote Seminar, Australian Colloid and
Interface Society Symposium, “The role of the water surface potential in ion
specificity,” Feb. 2015.
Invited Seminar, Univ. of Buffalo Dept. of
Physics, “Real-space electronic structure on grids and with random walks,”
Feb. 2015.
Invited Seminar, Mt. Holyoke College, “The role
of the water surface potential in ion specificity,” Apr. 2015.
Invited Seminar, Brown University, “The role of
the water surface potential in ion specificity,” Apr. 2015.
Invited Seminar, Telluride Workshop on Ion
Channel Biophysics, July, 2015
Invited Seminar, EPFL Lausanne (Switzerland)
workshop on the Surface Potential of Water, “The role of the water surface
potential in ion specificity,” September, 2015.
2016
Invited seminar, Rush Medical Center, “Chloride
ion binding and transport mechanisms in CLC transporters,” March, 2016.
Invited seminar, Notre Dame, Department of
Chemistry and Radiation Lab, “Proton hydration thermodynamics and the surface
potential of water,” March, 2016.
Invited seminar, Midwest Theoretical Chemistry
Conference, “Chloride ion binding and transport mechanisms in CLC
transporters,” June, 2016.
Invited Seminar, Proctor and Gamble, “Modeling
phase diagrams: from molecular properties to thermodynamics,” June, 2016.
Invited seminar, Telluride Science Research
Center, “Thermodynamics of Proton Hydration and the Electrochemical Surface
Potential of Water,” July, 2016.
2017
Invited seminar, Telluride Science Research
Center, “Studies in specific ion solvation relevant to ion channel
biophysics” International workshop on ion channels, July, 2017.
Invited seminar, Electrochemical Society, Computational
Electrochemistry, “The surface potential of water”, Baltimore,
Oct, 2017.
2018
Invited Seminar, Cincinnati Museum Center
Insights Lecture, “Sustainable Energy and Society,” April 2018.
Invited seminar, CECAM workshop on Ions in the
Brain, “Computing binding free energies in channels and why single ion
studies matter”, Pisa, Italy, May, 2018.
2019
Invited seminar, Cincinnati local ACS section,
“Sustainable Energy and Society”, Cincinnati, OH, March 2019.
Invited seminar, TSRC workshop on Ion Channels,
“Challenges in modeling ion transport through the CLC transporter”,
Telluride, CO, July, 2019.
Invited seminar (keynote address), University
of Julich, Germany, “The CLC channel/transporter family as a laboratory for
developing molecular interaction models”, Julich, Germany, November, 2019.
Invited graduate short
course, “Basic statistical mechanics and thermodynamics of ion transport and
binding in channel proteins”, Forschungszentrum Julich, Germany, November,
2019
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).
D. A. McQuarrie, L. R. Pratt, T. L. Beck,
Statistical Mechanics (revision in progress, 2018).
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
2. 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
3. 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).
4. 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).
5. 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).
6. T. L. Beck, Ph.D. Thesis, Cluster Melting: Structure and Dynamics,
Department of Chemistry, University of Chicago, 1-232 (1987).
1988
7. 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).
8. 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).
9. 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).
10. R. S. Berry, H. L. Davis, and T. L. Beck, Finding Saddles on Multi-dimensional
Potential Surfaces, Chem. Phys. Lett., 147, 13-17 (1988).
11. 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).
12. 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).
13. T. L. Beck, book review of Advances in Chemical Physics, Vol. 70, Part 1,
J. Amer. Chem. Soc., 110, 7266-7267 (1988).
1989
14. 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).
15. T. L. Beck, J. D. Doll, and D. L. Freeman, The Quantum Mechanics of
Cluster Melting, J. Chem. Phys., 90, 5651-5656 (1989).
16. 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, Int’l. Journal of Quantum Chemistry Symp., 23, 73-79
(1989).
1990
17. 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).
18. 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).
19. 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.
20. T. L. Beck and T. L. Marchioro, Dynamics of Diffusion in Small Cluster
Systems, J. Chem. Phys., 93, 1347-1357 (1990).
21. 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
22. T. L. Marchioro and T. L. Beck, Monte Carlo Evaluation of Real Time Coherent
State Path Integrals, J. Chem. Phys., 96, 2966-2977 (1992).
23. 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).
24. 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
25. 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).
26. 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).
27. 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).
28. 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
29. S. J. Klatte and T. L. Beck, Molecular Dynamics Simulations of Tethered
Alkane Chromatographic Stationary Phases, J. Phys. Chem., 99, 16024-16032
(1995).
30. 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).
31. 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).
32. 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).
33. 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
34. 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).
35. 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).
36. S. J. Klatte and T. L. Beck, Microscopic Simulation of Solute Transfer in
Reversed Phase Liquid Chromatography, J. Phys. Chem., 100,
5931-5934(1996).
37. 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).
38. 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).
39. 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).
40. 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).
41. 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
42. T. L. Beck, K. A. Iyer, and M. P. Merrick, Multigrid Methods in Density
Functional Theory, Intl. J. Quant. Chem., 61, 341-348 (1997).
43. T. L. Beck, Real Space Multigrid Solution of Electrostatics Problems and
the Kohn-Sham Equations, Intl. J. of Quant. Chem., 65, 477-486 (1997).
1998
44. 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).
45. 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
46. T. L. Beck, Multigrid High Order Mesh Refinement Techniques for Composite
Grid Electrostatics Calculations, J. Comp. Chem., 20, 1731-9 (1999).
47. 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
48. 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).
49. 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).
50. T. L. Beck, Real Space Mesh Techniques in Density Functional Theory, Rev.
Mod. Phys., 72, 1041-1080 (2000).
2001
51. 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, J. Chem. Phys.
129, 134505 (2008).
2009
68. T. L. Beck, Real-Space and Multigrid Methods in Chemistry, Reviews in
Computational Chemistry Volume 26 (Wiley, New York, 2009).
69. M. Jayasinghe and T. L. Beck, Molecular dynamics simulations of the
structure and thermodynamics of carrier-assisted uranyl ion extraction, J.
Phys. Chem. B 113, 11662-11671 (2009).
70. R. Petrenko, J. Meller, and T. L. Beck, Entropic Force in Drosophila
resilin: molecular dynamics study, BIOCOMP09 proceedings, (2009)
2010
71. D. M. Rogers and T. L. Beck, Quasi-Chemical and Structural Analysis of
Polarizable Anion Hydration, J. Chem. Phys. 132, 014505 (2010).
72. Z. Zhao, D. M. Rogers, and T. L. Beck, Polarization and Charge Transfer
in the Hydration of Chloride Ions J. Chem. Phys. 132, 014502 (2010).
2011
73. T. Beck and J. Dedrick, Solving the Schrodinger Equation on Real-Space
Grids and With Random Walks, in Solving the Schrodinger Equation: Has
Everything Been Tried?, Imperial College Press, London, edited by P.
Popelier, 2011.
74. T. Beck, Hydration Free Energies by Energetic Partitioning of the
Potential Distribution Theorem, J. Stat. Phys. 145, 335-354 (2011).
75. D. Rogers, T. L. Beck, and S .Rempe, An
Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics, J.
Stat. Phys. 145, 385-409 (2011).
76. T. Beck, A local entropic signature of
specific ion hydration, J. Phys. Chem. B 115, 9776-9781 (2011).
2012
77. A. Arslanargin and T. L. Beck, Free
energy partitioning analysis of the driving forces that determine ion density
profiles near the water liquid-vapor interface , J. Chem. Phys. 136,
104503 (2012).
2013
78. H. Song and T. L. Beck, Temperature
dependence of gramicidin channel structure and transport, J. Phys. Chem. C,
117, 3701-3712, 2013.
79. T. L. Beck, The
influence of water interfacial potentials on ion hydration in bulk water and
near interfaces, Chem. Phys. Lett. 561-562, 1-13, 2013.
80. Y. Shi and T. L. Beck, Length scales and interfacial
potentials in ion hydration, J. Chem. Phys., 139, 044504, 2013.
2014
81. Y. Shi, T. Pollard, and T. L. Beck, Theory and modeling of
specific ion hydration, in Aqua Incognita, ed. B. Ninham and P. Lo Nostro,
Connor Court Publishing, Ballarat, Australia, 2014.
82.
T. Pollard and T. L. Beck, Quasichemical analysis of the cluster-pair
approximation for the thermodynamics of proton hydration, J. Chem. Phys. 140,
224507 (2014).
83.
T. Pollard and T. L. Beck, The thermodynamics of proton hydration and the
electrochemical surface potential of water, J. Chem. Phys. 141, 18C512
(2014).
2015
84.
T. L. Beck, A real-space stochastic density matrix approach for density
functional electronic structure, Phys. Chem. Chem. Phys. 17,
31472-31479 (2015).
2016
85.
A. Arslanargin, A. Powers, T. L. Beck, and S.
Rick, Models of Ion Solvation Thermodynamics in Ethylene Carbonate and
Propylene Carbonate, J. Phys. Chem. B, 120, 1497-1508 (2016,
Bruce Garrett Festschrift).
86. T. Pollard and T. L. Beck, Toward
a Quantitative Theory of Hofmeister Effects: from Quantum Effects to
Thermodynamics, Current Opinion in Colloid and Interface Sci., 23, 110-118
(2016) [invited review for issue on Hofmeister effects].
87. Z. Chen and T. L. Beck, Free energies of
ion binding in the bacterial CLC-ec1 chloride transporter with implications
for the transport mechanism and selectivity, J. Phys. Chem. B 120, 3129-3139
(2016).
88. D. Jana, Z. Gorunmez, J. He, I. Bruzas, T.
Beck, L. Sagle, Surface enhanced Raman spectroscopy of a Au@Au core-shell structure containing a spiky shell, J. Phys.
Chem. C 120, 20814-20821 (2016).
2017
89. Y. Shi and T. L. Beck, Deconstructing Free
Energies in the Law of Matching Water Affinities, J. Phys. Chem. B, 121,
2189-2201 (2017).
90. William Lum, Ian Bruzas, Zohre Gorunmez,
Sarah Unser, Thomas Beck and Laura Sagle, Novel liposome-based
surface-enhanced Raman spectroscopy (SERS) substrate, J. Phys. Chem. Lett. 8,
2639-2646 (2017). (ACS Editor’s choice article).
91. T. Pollard and T. L. Beck, Structure and
polarization near the Li + ion in ethylene and propylene carbonates, J. Chem.
Phys. 147, 161710 (2017).
2018
92. T. Pollard and T. L. Beck, Re-examining the
tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion
solvation, J. Chem. Phys. 148, 222830 (2018).
93. Arnab Dawn, Andrew Eisenhart, Marzieh
Mirzamani, Thomas L Beck, and Harshita Kumari, Bowl-in-bowl complex formation
with mixed sized calixarenes: Adaptivity towards guest binding, Chem. Commun.
54, 7131-7134 (2018) (cover article).
2019
94. C. Doyle, Y. Shi, and T. L. Beck, The
Importance of the Water Molecular Quadrupole for Estimating
Interfacial Potential Shifts Acting on Ions
Near the Liquid Vapor Interface, J. Phys. Chem B 123, 3348-3358 (2019).
2020
95. Chiariello, Maria Gabriella;
Bolnykh, Viacheslav; Ippoliti, Emiliano; Meloni, Simone; Olsen, Jogvan
Magnus; Beck, Thomas; Rothlisberger, Ursula; Fahlke, Christoph; Carloni,
Paolo, Molecular basis of CLC antiporter inhibition by fluoride, J. Am. Chem.
Soc (Communication), 142, 7254-7258 (2020).
96. H. Kumari, A. Eisenhart, J. Pajoubpong, F. Heinrich,
and T. L. Beck, Investigating partitioning of free versus macrocycle bound guest
into a model POPC lipid bilayer, RSC Advances 10, 15148-15153 (2020).
97. Y. Shi and T. L. Beck, Absolute ion
hydration free energy scale and the surface potential of water via quantum
simulation, Proc. Natl. Acad. Sci. USA, 117, 30151 (2020).
2021
98. A. E. Eisenhart and T. L. Beck, Quantum
simulations of hydrogen bonding effects in glycerol carbonate electrolyte
solutions, J. Phys. Chem. B (Lawrence Pratt Festschrift). ACS
Editor’s Choice. J.
Phys. Chem. B 2021, 125, 8
99. Jingchao
Chai, Amir Lashgari, Andrew E. Eisenhart, Xiao Wang, Thomas L. Beck, and
Jianbing “Jimmy” Jiang, Biphasic, Membrane-Free Zn/Phenothiazine Battery:
Effects of Hydrophobicity of Redox Materials on Cyclability. ACS
Materials Lett. 2021, 3, 4, 337–343.
100. Y. Shi, S. T. Lam, and T. L. Beck,
Quasichemical theory and quantum simulation based deep-learning potentials
for modeling molten salt thermodynamics (submitted, proceedings of the Smoky
Mountain Conference 2021).
To be submitted
101. Y. Shi, C. Doyle, and T. L. Beck, Condensed
phase water molecular multipole moments obtained from deep neural network
models trained on ab initio simulation data (to be submitted, 2021).
102. Y. Shi and T. L. Beck, Modeling surfactant
ternary phase diagrams (to be submitted 2021).
103. Mimi Liu, Y. Shi, and T. L. Beck, Geometry
and size effects of water liquid-vapor interfacial potential shifts (to be
submitted, 2021).
104. C. Doyle and T. L. Beck, Liquid-vapor
interfacial potential shifts for ion solvation in ethylene carbonate (to be
submitted, 2021).
105. Mimi Liu, Y. Shi, and T. L. Beck, Solvation
thermodynamic properties of the Eu3+ and Eu2+ ions in a eutectic molten salt
mixture (to be submitted, 2021).
106. X. Kang, A. Eisenhart, A. Greenwood, L.
Alsheddi, T. L. Beck, S. K. Li, and H. Kumari, Host-guest complexation of
oxybenzone: Insights into safety using NMR, docking, and skin permeation
studies (to be submitted, 2021).
H-index: 35
i10-index: 54 (54 papers with 10 or more citations) 5000+ citations
total.
Outside Interests
My family! Jazz and blues bass, Member of the Cincinnati Dancing Pigs
Jugband, hiking, backpacking.
Cincinnati Dancing Pigs
4 CDs: “It's About Time”, “Lifelike at
Arnold's”, “Goin to Cincinnati”, “Raw Pork”, and “Jugband Jelly Jam” plus
several recordings for the National Jugband Jubilee in Louisville (we have
performed at all Jubilees so far, starting in 2005). The Dancing Pigs were
inducted into the Jugband Hall of Fame in 2014.
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