Thomas L Beck

https://homepages.uc.edu/~becktl
Tom Beck is a Professor of Chemistry at the University of Cincinnati. He is a physical chemist with research interests in theoretical and computational chemistry. After receiving his undergraduate degree in 1982 from the University of Minnesota, he studied at the University of Chicago, receiving his Ph.D. in 1987. His thesis concerned molecular dynamics simulations of phase transitions in atomic clusters. He then worked for two years as a postdoctoral fellow at the Los Alamos National Laboratory in New Mexico, where he helped to develop new Monte Carlo methods in quantum dynamics. In 1989, he joined the faculty of the University of Cincinnati. His research in Cincinnati has included further work on atomic clusters and quantum dynamics, computer simulations of liquid chromatographic interfaces, simulations of phase equiliabria in liquids, development of new numerical methods for quantum chemistry, fundamental studies of ions in solutions, and modeling studies of biological ion channels.

PhD: University of Chicago 1987 (Chemical Physics)

B.A.: Univ of Minnesota 1982 (Biology and Physiology)

• Theory and computer simulations of liquids
• Development of multiscale methods for electronic structure
• Electron transport in molecular electronics
• Modeling of biological ion channels

• Fundamental studies of ion hydration and specific ion effects
• Solvation Science, Statistical Mechanics
• The Energy Sciences

09-01-1989 - Professor of Chemistry and Head, University of Cincinnati,

09-01-1987 -08-31-1989 Postdoctoral Fellow, Los Alamos National Laboratory,

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

Investigators:Boerio, F.J.; Beck, T.L. ONR Polymer-Metal Interphases $15,000

Investigators:Boerio, F.J.; Beck, T.L. University of Cincinnati UC Research Challenge Grant $10,000

Investigators:Boerio, F.J.; Beck, T.L. Ohio Investment Fund Polymers at Interfaces $1.4 Million

NSF/REU NSF REU grant co PI.

Grant: #CHE-9225123 1993 -1996 NSF Condensed Matter Simulations: Tethered Alkane-Solution Interfaces and Quantum Many-Body Systems $207,000

1993 -1995 PRF-AC Theory of Liquid Chromatography $50,000

1995 -1996 AFOSR Multigrid Method for Large Scale Electronic Structure Calculations $25,000

Grant: #CHE-9632309 1996 -1998 NSF Multigrid Methods for Simulation of Complex Materials $185,000

1996 Ohio Supercomputer Center 1500 hours Cray YMP time

1997 -1999 NSF Cincinnati Connections to VBNS and Internet 2 $338,000

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

Grant: #CHE-0112322 2001 -2004 NSF Multiscale Quantum Simulations of Electron Transport in Molecular Devices $388,928

02-15-2001 -09-30-2001 DOE subcontract with INEEL Partitioning Process at Chromatographic Interfaces as a Model for Soil Absorption $37,520

Grant: #DAAD19-02-1-0227 2002 -2007 DOD Flexible Membranes Exploiting Selective Active Transport: Flexible Membranes for Active Transport of HCl $5,000,000

Investigators:Krantz, B.; Jarvinen, G.; Beck, T.L. 2003 NSF MAST Membrane Center Using Electrical Gradients to Promote Convection in Porous Membrane Supports $35,000

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

Investigators:Krantz, B.; Jarvinen, B.; Beck, T.L. 2004 NSF MAST Membrane Center Using Electrical Gradients to Promote Convection in Porous Membrane Supports $35,000

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

Grant: #CHE-0709560 2007 -2011 NSF Modeling specific-ion effects in aqueous solutions and ion channels $409,000

Grant: #CHE-1011746 Investigators:Thomas L. Beck 08-01-2010 -07-31-2013 NSF Theory and Modeling of Specific Ion Effects in Chemistry and Biology Role:PI $420,000 Active Type:Grant Level:National

Investigators:T. Beck, S. Rick, D. Mobley, S. Rempe 07-01-2012 -Bad Format: 20150631 NSF Collaborative Research- Charge transfer models for Aqueous Systems, Ions and Ligand Binding Role:co-PI $978000 Pending Type:Grant

Investigators:T. Beck 03-11-2011 Ohio Supercomputer Center Computational studies of ions in water and protein channels Role:PI 135,000 RUs Active Type:Grant Level:Regional

Investigators:T. Beck 08-01-2011 -07-31-2012 NSF Supplement to my current NSF grant CHE-1011746 to support two high school students $9000 Active Type:Grant Level:National

Investigators:T. L. Beck 07-01-2013 -06-30-2016 NSF Theory and modeling of specific ion solvation in water and non-aqueous solvents with applications to energy storage Role:PI 483909 Pending Type:Grant Level:National

Investigators:T. L. Beck, R. Dima, G. Stan, G. Haran 03-01-2013 -02-28-2016 DOE Multiscale theory and modeling for bio-inspired carbon-sequestering materials Role:PI 1086082 Pending Type:Grant Level:National

Investigators:T. L. Beck 01-01-2013 -06-01-2013 P and G Computational project in P and G simulation center supporting Travis Pollard Role:PI Active Type:Fellowship Level:Local

Grant: #DAAD19-03-1-0190 Investigators:Beck, Thomas 07-01-2003 -12-31-2003 Department of the Army Multiscale Modeling of Ion Channel Conformational Transitions in Selective Membranes Role:PI $30,000.00 Closed Level:Federal

Grant: #W911NF-04-1-0381/04 Investigators:Beck, Thomas 09-15-2004 -10-14-2006 Department of the Army Multiscale Modeling of Complex Systems: Conformational Transitions in Proteins Role:PI $150,000.00 Closed Level:Federal

Grant: #K01-183641 Investigators:Beck, Thomas 02-15-2001 -12-31-2001 Department of Energy Partitioning Process at Chromatographic Interfaces as a Model for Soil Absorption Role:PI $37,520.00 Closed Level:Federal

Grant: #CHE-0112322-NCE Investigators:Beck, Thomas 09-01-2001 -08-31-2004 National Science Foundation Multiscale Quantum Simulation of Electron Transport in Molecular Devices Role:PI $388,928.00 Closed Level:Federal

Grant: #DAAD19-02-1-0227 Investigators:Beck, Thomas; Boerio, F James; Cuppoletti, John; Lin, Jerry Y.S.; Rosevear, Paul 06-10-2002 -06-09-2007 Department of the Army Flexible Membranes for Active Transport of HCl Role:Collaborator $4,999,999.39 Closed Level:Federal

Grant: #CHE-0709560 Investigators:Beck, Thomas 08-15-2007 -07-31-2011 National Science Foundation Modeling Specific-ion Effects in Aqueous Solutions and Ion Channels Role:PI $409,000.00 Closed Level:Federal

Grant: #CHE-1011746 Investigators:Beck, Thomas 07-01-2010 -06-30-2014 National Science Foundation Theory and Modeling of Specific Ion Effects in Chemistry and Biology Role:PI $426,403.00 Active Level:National

Grant: #CHE-1266105 Investigators:Beck, Thomas 08-15-2013 -07-31-2016 National Science Foundation Theory and Modeling of Specific Ion Solvation in Water and Non-Aqueous Solvents with Applications to Energy Storage Role:PI $420,000.00 Level:National

Investigators:T. L. Beck 01-01-2014 -12-31-2014 Ohio Supercomputer Center Modeling Specific Ion Effects Role:PI 225000 RUs Active Type:Grant Level:State

Investigators:T. Beck 01-01-2013 -07-31-2014 Proctor and Gamble P and G modeling center graduate student support Role:PI 30000 Active Type:Fellowship Level:Local

Investigators:T. Beck 01-05-2014 -06-01-2014 P and G Sim Center support for targeted research project, Travlis Pollard Role:PI 12000 Completed Type:Fellowship Level:Local

Investigators:T. Beck 09-01-2014 -02-27-2014 P and G Forecasting Stability: modeling phase equilibria in complex mixtures Role:PI 60000 Completed Type:Contract Level:Local

Investigators:T. Beck 06-01-2014 -12-31-2014 P and G Sim Center support for targeted research project, Gus Powers Role:PI 15000 Completed Type:Fellowship Level:Local

Investigators:T. Beck 10-10-2015 -12-30-2016 Proctor and Gamble Modeling Complex Phase Diagrams Role:PI 100000 Active Type:Grant Level:International

Investigators:T. Beck 01-01-2015 -12-31-2015 Ohio Supercomputer Center Modeling Specific Ion Solvation Role:PI 300000 RUs Completed Type:Grant Level:State

Grant: #CHE-1565632 Investigators:Beck, Thomas 07-01-2016 -06-30-2019 National Science Foundation Quantum Models of Ion Solvation Thermodynamics Role:PI $434,999.00 Active

01-01-2017 -12-31-2017 Ohio Supercomputer Center Computational studies of ion solvation Role:PI 400000 RU Active Type:Grant Level:State

Investigators:T. Beck 01-01-2018 -12-31-2018 Ohio Supercomputer Center Classical and Quantum theory and Models of Ion Solvation Role:PI Active Type:Grant Level:State

Investigators:T. L. Beck 01-01-2019 -12-31-2019 Ohio Supercomputer Center Theory and Modeling of Ionic Solutions 340000 RUs Active Type:Grant Level:State

Grant: #R40315 Investigators:Beck, Thomas 12-01-2019 -08-31-2020 UC Quantum-designed models of ion solvation in biology, chemistry, and energy materials Role:PI $10,000.00 Active

Grant: #CHE-1955161 Investigators:Beck, Thomas 04-01-2020 -03-31-2023 National Science Foundation Quantum-Designed Models of Bulk and Interfacial Solvation Role:PI $510,000.00 Active Type:Grant

Grant: #OAC-2018617 Investigators:Atluri, Gowtham; Aurisano, Adam; Beck, Thomas; Cohen, Kelly; Khare, Prashant; Lee, James 08-01-2020 -07-31-2023 National Science Foundation MRI: Acquisition of High-Performance Computing Cluster for Research and Workforce Development at University of Cincinnati Role:Collaborator $600,000.00

Grant: #Action Fund 1817 (See 013171) Investigators:Atluri, Gowtham; Aurisano, Adam; Beck, Thomas; Cohen, Kelly; Khare, Prashant; Lee, James 08-01-2020 -07-31-2023 Ohio Department of Higher Education MRI: Acquisition of High-Performance Computing Cluster for Research and Workforce Development at University of Cincinnati Role:Collaborator $128,571.50

Grant: #Facility Use Agreement Alph Technologies Investigators:Beck, Thomas; Zhang, Peng 05-01-2020 -04-30-2021 National Institute of Allergy and Infectious Diseases THIRD COEUS for Facilities Use Agreement for Peng Zhang STTR Role:Collaborator $3,796.00 Active Level:Federal

Book

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

Peer Reviewed Publications

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

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

Beck, T.L.; Jellinek, J.; Berry, R. S. "Rare Gas Clusters: Solids, Liquids, Slush, and Magic Numbers". J. Chem. Phys. (1987), 87, 545-554.

Beck, T. L.; Berry, R. S. "The Interplay of Structure and Dynamics in the Melting of Small Clusters". J. Chem. Phys. (1988), 88, 3910-3922.

Berry, R. S.; Davis, H. L.; Beck, T. L. "Finding Saddles on Multi-dimensional Potential Surfaces". Chem. Phys. Lett. (1988), 147, 13-17.

Beck, T. L.; Leitner, D. M.; Berry, R. S. "Melting and Phase Space Transitions in Small Clusters: Spectral Characteristics, Dimensions, and K- entropy". J. Chem. Phys. (1988), 89, 1681-1694.

Doll, J. D.; Beck, T. L.; Freeman, D. L. "Quantum Monte Carlo Dynamics: The Stationary Phase Monte Carlo Path Integral Calculation of Finite Temperature Time Correlation Functions". J. Chem. Phys. (1988), 89, 5753-5763.

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

Beck, T. L.; Doll, J. D.; Freeman, D. L. "The Quantum Mechanics of Cluster Melting". J. Chem. Phys. (1989), 90, 5651-5656.

Doll, J. D.; Beck, T. L.; Freeman, D. L. "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. (1989), 23, 73-79.

Farneth, W. E.; Thomsen, M. W.; Beck, T. L. "Frequency-Dependent Branching Ratio in the Infrared Multiphoton Photochemistry of Diethyl Carbonates". J. Phys. Org. Chem. (1990), 3, 567-574.

Beck, T. L.; Marchioro, T. L. "Dynamics of Diffusion in Small Cluster Systems". J. Chem. Phys. (1990), 93, 1347-1357.

Beck, T. L.; Marchioro, T. L. "Time Scales for the Observation of Diffusion in Very Small Systems". Phys. Rev. A. (1990), 42, 5019-5021.

Marchioro, T. L.; Beck, T. L. "Monte Carlo Evaluation of Real Time Coherent State Path Integrals". J. Chem. Phys. (1992), 96, 2966-2977.

Beck, T. L. "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. (1992), 96, 7175-7177.

Klatte, S. J.; Beck, T. L. "Molecular Dynamics of Tethered Alkanes: Temperature-Dependent Behavior in a High-Density Chromatographic System". J. Phys. Chem. (1993), 97, 5727-5734.

Wheeler, J. F.; Beck, T. L.; Klatte, S. J.; Cole, L. A.; Dorsey, J. G. "Phase Transitions of Reversed Phase Stationary Phases: Cause and Effects in the Mechanism of Retention". J. Chromatog. (1993), A656, 317-333.

Klatte, S. J.; Beck, T. L. "Molecular Dynamics Simulations of Tethered Alkane Chromatographic Stationary Phases". J. Phys. Chem. (1995), 99, 16024-16032.

Iyer, K. A.; Merrick, M.; Beck, T. L. "Application of a Distributed Nucleus Approximation in Grid-Based Minimization of the Kohn-Sham Energy Functional". J. Chem. Phys. (1995), 103, 227-233.

Merrick, M.; Iyer, K.; Beck, T. L. "Multigrid Method for Electrostatic Computations in Numerical Density Functional Theory". J. Phys. Chem. (1995), 99, 12478-12482.

Liu, A.; Beck, T. L. "Determination of Excess Gibbs Free Energy of Quantum Mixtures by MC Path Integral Simulations". Mol. Phys. (1995), 86, 225-233.

Young, J. T.; Boerio, F. J.; Zhang, Z.; Beck, T. L. "Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. I. Raman and Infrared Investigation". Langmuir (1996), 12, 1219-1226.

Zhang, Z.; Beck, T. L.; Young, J. T.; Boerio, F. J. "Molecular Structure of Monolayers from Thiol-Terminated Polyimide Model Compounds on Gold. II: Molecular Dynamics Simulations". Langmuir (1996), 12, 1234.

Klatte, S. J.; Beck, T. L. "Microscopic Simulation of Solute Transfer in Reversed Phase Liquid Chromatography". J. Phys. Chem. (1996), 100, 5931-5934.

Liu, A.; Beck, T. L. "Calculation of Thermodynamic Derivatives from NPT Computer Simulation in Combination with the Kirkwood-Buff Theory". Chem. Phys. Lett. (1996), 258, 271-275.

Liu, A.; Beck, T. L. "Prediction of Liquid-Liquid Phase Equilibrium of He + H2 Mixtures by NPT Molecular Dynamics Simulations". J. Chem. Phys. (1996), 105, 2424-2428.

Liu, A.; Beck, T. L. "Methods of Single and Multi Step Particle Switching in Simulations of Mixtures". J. Phys. Chem. (1996), 100, 16002-16005.

Beck, T. L.; Iyer, K. A.; Merrick, M. P. "Multigrid Methods in Density Functional Theory". Int’l. J. Quant. Chem. (1997), 61, 341-348.

Beck, T. L. "Real Space Multigrid Solution of Electrostatics Problems and the Kohn-Sham Equations". Int’l. J. of Quant. Chem. (1997), 65, 477-486.

Liu, A.; Beck, T. L. "Vapor-Liquid Equilibria of Binary and Ternary Mixtures Containing Methane, Ethane, and Carbon Dioxide from Gibbs-Ensemble Simulations". J. Phys. Chem. B (1998), 102, 7627-7631.

Beck, T. L. "Multigrid High Order Mesh Refinement Techniques for Composite Grid Electrostatics Calculations". J. Comp. Chem. (1999), 20, 1731-1739.

Wang, J.; Beck, T. L. "Efficient Real Space Solution of the Kohn-Sham Equations with Multiscale Techniques". , J. Chem. Phys. (2000), 112, 9223-9228.

Beck, T. L. "Real Space Mesh Techniques in Density Functional Theory". Rev. Mod. Phys. (2000), 72, 1041-1080.

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

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

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

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

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

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

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

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

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

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

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 (2008), 71, 1349-1359.

D. M. Rogers and T. L. Beck. "Modeling molecular and ionic absolute solvation free energies with quasi-chemical theory bounds ". J. Chem. Phys. (2008), 129, 134505.

T. L. Beck. "Real-Space and Multigrid Methods in Chemistry ". Rev. Comput. Chem. vol 26 (2009).

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).

R. Petrenko, J. Meller, and T. L. Beck, Entropic Force in Drosophila resilin: molecular dynamics study, BIOCOMP09 proceedings, (2009)

D. M. Rogers and T. L. Beck, Quasi-Chemical and Structural Analysis of Polarizable Anion Hydration, J. Chem. Phys. 132, 014505 (2010).

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).

T. Beck, Hydration Free Energies by Energetic Partitioning of the Potential Distribution Theorem, J. Stat. Phys. 145, 335-354 (2011).

D. Rogers, T. L. Beck, S. Rempe, An information theory approach to nonlinear, nonequilibrium thermodynamics, J. Stat. Phys. 145, 385-409 (2011). 

T. L. Beck, A local entropic signature of specific ion hydration, J. Phys. Chem. B 115, 9776-9781(2011). 

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).  

H. Song and T. L. Beck, Temperature depdendence of gramicidin channel structure and transport, J. Phys. Chem. C, 117, 3701-3712, 2013.

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].

T. L. Beck, The influence of water interfacial potentials on ion hydration in bulk water and near interfaces, Chem. Phys. Lett. (invited frontiers article),  561-562, 1-13, 2013

Y. Shi and T. L. Beck, Length scales and interfacial potentials in ion hydration, J. Chem. Phys., 139, 044504, 2013.

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.

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)

T. Pollard and T. L. Beck, The thermodynamics of proton hydration and the electrochemical surface potential of water, J. Chem. Phys. 141, 18C512 (2014). Invited refereed article for special issue on "Interfacial and confined water." 283 pdf downloads, 581 article views, and 909 abstract views to date.  
 

T. L. Beck, A real-space stochastic density matrix approach for density functional electronic structure, Phys. Chem. Chem. Phys. 17, 31472-31479 (2015). Invited article for special issue on numerical methods in quantum chemistry.

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).

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).  

Y. Shi and T. L. Beck, Deconstructing Free Energies in the Law of Matching Water Affinities, J. Phys. Chem. B, 121, 2189-2201 (2017).

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).

Debrina Jana, Zohre Gorumez, Jie He, Ian Bruzas, Thomas Beck, and Laura Sagle 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).. 

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).

 

T. Pollard and T. L. Beck, Structure and polarization near the Li + ion in ethylene and propylene carbonates, J. Chem. Phys. 147, 161710 (2017).

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).

 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).

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).

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).

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).

Y. Shi and T. L. Beck, Modeling surfactant ternary phase diagrams (to be submitted 2021)

 Mimi Liu and T. L. Beck, Finite size Ewald corrections to cavity potentials in ionic solvation (to be submitted, 2021)

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, 2157–2166.

Andrew Eisenhart and T. L. Beck, Quantum and classical simulations of ion solvation in glycerol carbonate, J. Phys. Chem. B invited article (to be submitted, 2021)

C. Doyle and T. L. Beck, The physiccal origin of interfacial potentials impacting ion solvation in ethylene carbonate, (to be submitted, 2021). 

Y. Shi, C. Doyle, and T. L. Beck, Water molecular multipole moments from neural network potentials with ab initio accuracy (to be submitted, 2021).

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.

Mimi Liu and T. L. Beck, Solvation thermodynamic properties of the Eu3+ and Eu2+ ions in a eutectic molten salt mixture (to be submitted, 2021). 

Y. Shi and T. L. Beck, Deep learning models of molten salts with ab initio accuracy: computations of solvation free energies (in preparation, 2021). 

Book Chapter

Beck, T. L.; Berry, R. S. "Steepest Descent Quenches and the Melting of Microclusters". In The Physics and Chemistry of Small Clusters; Jena, P.; Rao, B.; Khanna, S., Ed(s); Plenum: New York, (1987), pp 213-218.

Berry, R. S.; Beck, T. L.; Davis, H. L.; Jellinek, J. "Solid-Liquid Phase Behavior in Microclusters". In Advances in Chemical Physics Vol. 70; Prigogine, I.; Rice, S. A., Ed(s); Wiley: New York, (1988), pp 75-138.

Davis, H. L.; Beck, T. L.; Braier, P.; Berry, R. S. "Time Scale Considerations in the Characterization of Gelting and Freezing in Micro-clusters". In The Time Domain in Surface and Structural Dynamics; Long, G. J.; Grandjean, F., Ed(s); Kluwer Academic: New York, (1988), pp 535-549.

Doll, J. D.; Beck, T. L.; Freeman, D. L. "Equilibrium and Dynamical Fourier Path Integral Methods". In Advances in Chemical Physics Vol. 78; Rice, S. A.; Prigogine, I., Ed(s), (1990), pp 61-127.

Freeman, D. L.; Beck, T. L.; Doll, J. D. "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". In World Scientific; New York, (1990), pp 58-70.

Beck, T. L.; Walker, J. R.; Marchioro II, T. L. ", From Clusters to Liquids: Diffusion, Stokes-Einstein Behavior, and Solvation in Mixed Molecule-Rare Gas Clusters". In The Physics and Chemistry of Finite Systems: From Clusters to Crystals; Jena, P.; Rao, B.; Khanna, S., Ed(s); Kluwer: Boston, (1992), pp 351-356.

Beck, T. L.; Marchioro II, T. L. "The Quantum Potential Distribution Theorem, in Path Integrals from meV to MeV: Tutzing 1992"; Grabert, H.; Inomata, A.; Schulman, L.S.; Weiss, U., Ed(s); World Scientific: Singapore, (1993), pp 238-243.

Klatte, S. J.; Zhang, Z.; Beck, T. L. "Computer Simulation of Chain Molecule-Inorganic Interphases: Chromatographic Stationary Phases and Rigid Rod Self-Assembled Monolayers". In Polymer/Inorganic Interfaces, 304, (1993), pp 141-146.

Beck, T. L.; Merrick, M. P.; Iyer, K. A. "Multigrid Method for Large Scale Electronic Structure". In Grand Challenges in Computer Simulation; Tentner, A., Ed(s); The Society for Computer Simulation, (1995).

Merrick, M. P.; Iyer, K. A.; Beck, T. L. "Multigrid Electrostatic Computations in Density Functional Theory, in proceedings of Les Houches Workshop". In Quantum Mechanical Simulation Methods for Studying Biological Systems; Bicout, D.; Field, M., Ed(s); Springer: New York, (1996), pp 285-294.

Beck, T. L. "Multiscale Techniques for Electrostatics and Eigenvalue Problems in Real Space". In Simulation and Theory of Electrostatic Interactions in Solution; Hummer, G.; Pratt, L. R., Ed(s); AIP Press: New York, (1999).

Beck, T. L.; Klatte, S. J. "Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography". In Unified Chromatography, ACS Symposium Series, 748; Chester, T.; Parcher, J., Ed(s), (2000), pp 67-81.

Beck, T. L. "Multiscale Methods for Self-Consistent Electronic Structure in Real Space". In Multiscale Computational Methods in Chemistry and Physics, NATO Science Series, v. 177; Brandt, A.; Bernholc, J.; Binder, K., Ed(s); Computer and Systems Sciences, (2001).

Beck, T. L. "Quantum Contributions to Free Energy Changes in Fluids". In Free energy calculation: Theory and applications in chemistry and biology; Pohorille, A.; Chipot, C., Ed(s); Springer-Verlag, (2007).

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.

Review

Beck, T. L. Advances in Chemical Physics, Vol. 70, Part 1. J. Amer. Chem. Soc., 110 1988, 7266, 7267.

Beck, T. L. Path Integrals in Quantum Mechanics, Statistics, Polymer Physics, and Financial Markets, 3rd edition. Materials Research Society Bulletin 2005.

Encyclopedia Article

Coalson, R.; Beck, T. L. Numerical Methods for Solving Poisson and Poisson-Boltzmann Type Equations. In Encyclopedia of Computational Chemistry; John-Wiley: New York, 1998; Vol. 3, pp 2086, 2100.

Other Publication

Beck, T. L. Cluster Melting: Structure and Dynamics. Ph.D. Thesis 1987, Department of Chemistry, University of Chicago, 1, 232.

Beck, T. L. 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. 1996, 68, 1973.

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

Work in Progress

G. Feng and T. L. Beck. "Accurate and Efficient Methods for Electrostatics Contributions to Solvation Free Energies". J. Chem. Phys. (2008).

D. M. Rogers and T. L. Beck. "Bayesian Approach for Coarse-Grained Potentials ". J. Chem. Phys. (2008).

D. M. Rogers, Z. Zhao, and T. L. Beck. "Anion solvation free energies from polarizable models and quasi-chemical theory". J. Chem. Phys. (2008).

Invited Presentations

(01-1998. ) Computer Simulations of Phase Equilibria in Fluid Mixtures .Department of Physics, University of Cincinnati.

(03-1998. ) Multigrid Methods in Density Functional Theory .Department of Physics and Institute for Nuclear Theory, University of Washington.

(04-1998. ) Multigrid Methods in Density Functional Theory .National Institutes of Health, Computational Chemistry Division,

(04-1998. ) Molecular Level Simulations of Chromatographic Partitioning .Proctor and Gamble Miami Valley Research Laboratories,

(05-1998. ) Multigrid Methods in Density Functional Theory .Midwest Theory Conference,

(08-1998. ) Multigrid Configurational Bias Monte Carlo Simulations of Polyelectrolyte Chains at the Nonlinear Poisson-Boltzmann Level .Department of Chemistry, University of Pittsburgh.

(08-1998. ) Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography .Unified Chromatography Symposium, National ACS Meeting, Boston.

(10-1998. ) Multigrid Methods in Density Functional Theory .Argonne National Laboratories,

(11-1998. ) Computer Simulations of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatography .Department of Chemistry, Miami University.

(02-1999. ) Multigrid Methods in Density Functional Theory .Duquesne University,

(03-1999. ) Multigrid Methods in Density Functional Theory .Department of Computer Science, University of Kentucky.

(06-1999. ) Multigrid Methods for Solving Nonlinear Problems in Density Functional Theory .Regional ACS Meeting, Columbus, OH.

(06-1999. ) Multiscale Techniques for Electrostatics and Eigenvalue Problems in Real Space .Workshop on Electrostatic Interactions in Computer Simulations of Condensed Media,

(06-1999. ) Modeling of Interphases and Solute Transfer in Liquid and Size Exclusion Chromatographies .Idaho National Engineering and Environmental Laboratory, Idaho Falls, ID.

(08-1999. ) Multigrid Methods for Solving the Kohn-Sham Equations .National ACS Meeting, New Orleans.

(10-1999. ) Multiscale Methods in Chemistry .Department of Chemistry, University of West Virginia.

(02-2000. ) Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques .Workshop on Scale-Parity Multi-Scale Simulation of Chemo-Mechanical Properties at Sanibel Symposium, St. Augustine, FL.

(04-2000. ) Efficient Real-Space Solution of Poisson Problems and the Kohn-Sham Equations with Multiscale Techniques .NATO Eilat Workshops on Multiscale Computations, Eilat, Israel.

(12-2000. ) Multiscale Methods for Electronic Structure .DOE Conference on Computational Materials, Maui Supercomputer Center.

(02-2001. ) Multiscale Methods in Density Functional Theory .University of Pittsburgh and Carnegie-Mellon Theory Colloquium,

(04-2001. ) National ACS Meeting .San Diego, Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques.

(04-2001. ) Computer Simulations of Solute Transfer in Liquid Chromatography .Howard University,

(05-2001. ) Emerging Methods in Computational Chemistry and Materials, Efficient Multiscale Methods in Density Functional Theory .Army Aberdeen Testing Grounds,

(06-2001. ) Efficient Multiscale Methods in Density Functional Theory .CECAM workshop on Electrostatics for Complex Molecular Systems: Continuum Models and Beyond,

(10-2001. ) Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques .Dept. of Physics, University of Illinois.

(02-2002. ) Computer Simulations of Solute Transfer in Liquid Chromatography .Wabash College,

(06-2002. ) Efficient Real-Space Solution of the Kohn-Sham Equations with Multiscale Techniques .Los Alamos National Laboratory,

(03-2003. ) Multiscale Methods for Electrostatics and Electronic Structure .American Physical Society Meeting,

(03-2003. ) Multiscale Methods for Eigenvalue Problems .American Chemical Society Meeting,

(03-2003. ) Multiscale Methods for Eigenvalue Problems .Workshop on Multiscale Simulation of Polymers, Wright Patterson AFB.

(04-2003. ) Multiscale Methods for Electrostatics and Electronic Structure .University of Nevada Reno,

(05-2003. ) Multiscale Modeling of Ion Permeation through Biological Channels .Pittsburgh Supercomputer Center,

(07-2003. ) Multiscale Modeling of Ion Permeation through Biological Channels .Telluride Conference on Ion Channels,

(11-2003. ) Ion Transit Pathways and Gating in ClC Chloride Channels .Rush Medical Center,

(04-2004. ) Ion Transit Pathways and Gating in ClC Chloride Channel .Wayne State University Chemistry Department,

(04-2004. ) Ion Transit Pathways and Gating in ClC Chloride Channels .University of Florida Quantum Theory Project,

(07-2004. ) Ion Transit Pathways and Gating in ClC Chloride Channels .Telluride Workshop on Ion Channels,

(09-2004. ) , Ion Transit Pathways and Gating in ClC Chloride Channels .Physics Department, Miami University.

(12-2004. ) Ion Transit Pathways and Gating in ClC Chloride Channels .Chemistry Department, University of Memphis.

(02-2005. ) Orlando Multiscale Methods for Electronic Structure and Membrane Channels .SIAM Meeting on Computational Methods,

(03-2005. ) Quantum Contributions to Free Energies in Fluids .Los Alamos National Laboratory,

(06-2005. ) Real-space Multigrid Method for Quantum Transport .CECAM Workshop on Real-space Methods, Lyon, France.

(08-2005. ) Ion Transit Pathways and Gating in ClC Chloride Channels .Telluride Workshop on Ion Channels,

(11-2005. ) Ion Transit through Chloride Channels .University of Pittsburgh,

(07-2006. ) Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs .Elizabethtown College,

(07-2006. ) Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs .Telluride Science Research Center,

(09-2006. ) Ion Transit and the Mechanism of Antiport Behavior in Bacterial Chloride Channel Homologs .Australian National University,

(12-2006. ) Computational Methods for Ion Transit through Chloride Channels and Transporter Behavior .Department of Mathematics, University of Cincinnati.

(02-2007. ) Sanibel Symposium on Theoretical/Computational Chemistry .

(03-2007. ) Symposium honoring Barry Honig .National ACS meeting,

(06-2007. ) DoD Workshop on Modern Methods of Computational Chemistry and High-Performance Computing .

(10-2007. ) The Emerging Importance of Real-Space Multiscale Methods for Electronic Structure and Electron Transport .NSF workshop on nanoelectronics,

T. L. Beck (02-1008. ) Ion-transit pathways and gating inbacterial H+/Cl– transporters .Dept. of Molecular and Cellular Physiology, University of Cincinnati .

T. L. Beck (06-2008. ) Methods for Quasichemical Calculations of Absolute Hydration Free Energies .International Workshop on Mathematical and Numerical Methods for Free Energy Calculations in Molecular Systems, Banff, Canada .

T. L. Beck (08-2008. ) Modeling molecular and ionic absolute solvation free energies with quasi-chemical theory bounds .Workshop Honoring Prof. Jimmie Doll, Santa Fe, NM .

T. L. Beck (10-14-2008. ) Ion transport through membrane channels .American Society of Mechanical Engineers, Baltimore, MD. Conference. . Level:International

T. Beck (03-15-2009. ) Ion transit through chloride channels .National APS meeting, Pittsburgh. Level:International

T. Beck (06-10-2009. ) Molecular dynamics simulations of the structure and thermodynamics of carrier-assisted uranyl ion extraction .Los Alamos National Laboraory, Los Alamos, NM. Other Institution. . Level:Department

T. Beck (08-10-2009. ) Anion free energies in solution and in the chloride channel .Telluride workshop, Telluride, CO. Professional Meeting. . Level:International

T. Beck (08-13-2009. ) Transport through chloride channels and high temperature applications .Telluride workshop, Telluride, CO. Professional Meeting. . Level:International

T. Beck (10-20-2009. ) Quasi-Chemical Approach for Anion Hydration .Tulane Univ Dept of Chem. Engr., New Orleans, LA. Other Institution. . Level:University

T. Beck (10-25-2009. ) Quasi-Chemical Approach for Anion Hydration .Ohio State Univ Dept of Chemistry, Columbus, OH. Other Institution. . Level:University

T. Beck (07-15-2010. ) Ion Hydration: Thermodynamics, Polarization, and Charge Transfer .Telluride workshop, Telluride, CO. Professional Meeting. . Level:International

T. Beck (12-17-2010. ) Structural and thermodynamic analysis of anion hydration with quasichemical theory .Pacifichem conference, Honolulu, HI. Professional Meeting. . Level:International

T. Beck (03-24-2011. ) Ions in water and membrane channel proteins .Univ of Colorado-Denver. Other Institution. . Level:National

T. Beck (Bad Format: 20110231. ) Ions in water and membrane channel proteins .Purdue University, Chemistry. Other Institution. . Level:National

T. Beck (04-21-2011. ) Ions in water and membrane channel proteins .University of Delaware, Chemistry. Other Institution. . Level:National

T. Beck (07-11-2011. ) A local entropic signature of specific ion hydration .Telluride workshop, Telluride, CO. Workshop. . Level:International

T. Beck (08-28-2011. ) A local entropic signature of specific ion hydration .National ACS Meeting, Denver, CO. Conference. . Level:International

T. Beck (10-10-2011. ) Studies of specific ion effects .Pacific Northwest Laboratories, Richland, WA. Other Institution. . Level:National

T. L. Beck (02-2012. ) Driving forces for ion interactions with the water liquid-vapor interface: does the water surface potential play a role? .LSU Mardi Gras Symposium, Baton Rouge, LA. Professional Meeting. . Level:National

T. L. Beck (03-2012. ) Ion hydration free energies and entropies by energetic partitioning .National ACS Meeting, San Diego, CA. Professional Meeting. . Level:International

T. L. Beck (04-2012. ) Specific ion effects near the water surface: does the water surface potential play a role? .IUPUI Dept. of Physics, Indianapolis, IN. Other Institution. . Level:Department

T. L. Beck (04-2012. ) Specific ion effects near the water surface: does the water surface potential play a role? .USC Dept. of Chemistry, Los Angeles, CA. Other Institution. . Level:Department

T. L. Beck (05-2012. ) Specific ion effects near the water surface: does the water surface potential play a role? .UC Irvine Department of Chemistry, Irvine, CA. Other Institution. . Level:Department

T. L. Beck (07-2012. ) What drives ions to or from the water surface? .Telluride Science Research Center, Telluride, CO. Professional Meeting. . Level:International

T. L. Beck (08-2012. ) Does the water surface potential play a role in ion segregation to the water liquid-vapor interface? .National ACS meeting, Philadelphia, PA. Professional Meeting. . Level:International

T. L. Beck (07-2013. ) The influence of water interfacial potentials on ion hydration in the bulk and near interfaces .Florence Workshop on Water and Aqueous Solutions,, Florence, IT. Professional Meeting. . Level:International

T. L. Beck (07-2013. ) Temperature dependence of gramicidin channel structure and transport .Telluride Science Research Center, Telluride, CO. Professional Meeting. . Level:International

T. L. Beck (08-2013. ) The influence of water interfacial potentials on ion hydration in the bulk and near interfaces .National ACS meeting, Indianapolis, IN. Professional Meeting. . Level:International

T. Beck (04-05-2013. ) Length scales and interfacial potentials in ion hydration .Dept of Chemical Engineering, Tulane Univ, New Orelans. Level:University

T. Beck (05-03-2013. ) Length scales and interfacial potentials in ion hydration .PNNL, Richland, WA. Level:National

T. Beck (07-12-2014. ) Proton hydration thermodynamics and the electrochemical surface potential of water .Telluride Science Research Center, Telluride, CO. Level:International

T. Beck (08-12-2014. ) Proton hydration thermodynamics and the electrochemical surface potential of water .National ACS Meeting, San Francisco, CA. Level:International

T. Beck (01-17-2015. ) Real-space electronic structure on grids and with random walks .Invited Keynote Seminar, Conference on Numerical Methods in Quantum Chemistry, Tomso, Norway. Conference. . Level:International

T. Beck (02-05-2015. ) The role of the water surface potential in ion specificity .Invited Keynote Seminar, Australian Colloid and Interface Society Symposium, Hobart, Tasmania, Australia. Conference. . Level:International

T. Beck (02-20-2015. ) Real-space electronic structure on grids and with random walks .SUNY Buffalo, Physics, Buffalo, NY. Other Institution. . Level:National

T. Beck (04-10-2015. ) The role of the water surface potential in ion specificity .Mt. Holyoke College, Mt. Holyoke, MA. Other Institution. . Level:National

T. Beck (04-09-2015. ) The role of the water surface potential in ion specificity .Brown Univ. Chemistry, Providence, RI. Other Institution. . Level:National

T. Beck (07-25-2015. ) Ion Binding Thermodynamics in the CLC-ec1 Transporter .Invited Seminar, Telluride Workshop on Ion Channel Biophysics, Telluride, CO. Conference. . Level:International

T. Beck (09-06-2015. ) The role of the water surface potential in ion specificity .Invited Seminar, workshop on the Surface Potential of Water, Lausanne, Switzerland. Workshop. . Level:International

T. Beck (03-15-2016. ) Chloride ion binding and transport mechanisms in CLC transporters .Rush Medical Center, Chicago, IL. Other Institution. . Level:International

T. Beck (03-16-2016. ) Proton hydration thermodynamics and the surface potential of water .Notre Dame University, South Bend, IH. Other Institution. . Level:International

T. Beck (06-04-2016. ) Chloride ion binding and transport mechanisms in CLC transporters . Midwest Theoretical Chemistry Conference, U Pittsburgh, PA. Professional Meeting. . Level:International

T. Beck (06-09-2016. ) Modeling phase diagrams: from molecular properties to thermodynamics .Proctor and Gamble Corp. , Cincinnati, OH. Other Institution. . Level:Prof. Org.

T. Beck (07-12-2016. ) Invited seminar, Telluride SciencThermodynamics of Proton Hydration and the Electrochemical Surface Potential of Water .Telluride Science Research Center, Telluride, CO. Conference. . Level:International

T. Beck (07-14-2017. ) Invited seminar, TelluStudies in specific ion solvation relevant to ion channel biophysics .Telluride Science Research Center, Telluride, CO. Professional Meeting. . Level:International

T. Beck (10-02-2017. ) The surface potential of water .Electrochemical Society, Washington, DC. Professional Meeting. . Level:International

T. L. Beck (04-15-2018. ) Sustainable Energy and Society .Invited Seminar, Cincinnati Museum Center Insights Lecture, U Cincinnati. Level:Regional

T. L. Beck (05-15-2018. ) CECAM workshop onComputing binding free energies in channels and why single ion studies matter .CECAM workshop on Ions in the Brain, Pisa, Italy. Level:International

T. L. Beck (07-06-2018. ) Multipolar analysis of surface potentials in liquids .TSRC workshop on Ions in Solution, Telluride, CO. Level:International

T. L. Beck (03-01-2019. ) (In Press. ) Sustainable Energy and Society .ACS Local Section, Cincinnati. Professional Meeting. . Level:Regional

T. L. Beck (11-26-2019. ) (In Press. ) The CLC channel/transporter family as a laboratory for developing molecular interaction models .Forschungszentrum, Julich, Germany. Conference. . Level:International

T. L. Beck (07-16-2019. ) (In Press. ) Challenges in modeling ion transport through the CLC transporter .Telluride Science Research Center, Telluride, CO. Workshop. . Level:International

T. L. Beck (11-24-2019. ) (In Press. ) Statistical Mechanics of Liquids .Forschungszentrum, Julich, Germany. Conference. . Level:International

Poster Presentations

(07-1998. ) Multigrid Configurational Bias Monte Carlo Simulations of Polyelectrolyte Chains at the Nonlinear Poisson-Boltzmann Level .StatPhys 20, Paris. .

(07-2008. ) Methods for Quasichemical Calculations of Absolute Hydration Free Energies .Amerian Conference on Theoretical Chemistry, Evanston, IL . .

Event Organized

European Center for Calculations on Atoms and Molecules- Symposium on Simulation of Quantum Impurities Conference 07-1993 Paris

Midwest Regional ACS Meeting- Symposium on Theory and Experiment of Fluid Interfaces Conference 1996

Midwest Regional ACS Meeting- Symposium on Methods and Applications in Electrostatics and Electronic Structure Conference 2000

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

CECAM workshop on Real Space methods in Electronic Structure Calculations Conference 06-2005

Sanibel Symposium- organized a session on ion channels. 2007

Telluride Workshop on Ions in Aqueous Solutions and Molecular Biology: Theory, simulation, modelling Conference 07-12-2010 07-16-2010 Telluride, CO Level:International

Ions in aqueous solutions and molecular biology Workshop 07-09-2012 07-13-2012 Telluride, CO Level:International

Aqua Incognita: why ice floats on water Symposium 07-15-2013 07-19-2013 Florence, Italy Level:International

Ions in aqueous solutions and biology Workshop 07-07-2014 07-11-2014 Telluride, CO Level:International

Ions in aqueous solutions and biology Workshop 07/07/2014 07/11/2014 Telluride, CO Workshop 07-12-2016 07-16-2016 Telluride, CO Level:International

Ions in Solution Workshop 07-17-2018 07-21-2018 Telluride, CO Level:International

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.

Computational Sciences Graduate Fellowship for David Rogers, prestigious DOE award David Rogers, my Ph.D. student was awarded the highly competitive CGSF Fellowship in 2006. He was one of 19 graduate students chosen from over 450 applicants nationwide. This fellowship supports him with a stipend of over $30k, travel money, and computing support.

05-01-2014 -05-02-2014 Invited keynote address Invited keynote address at international conference on numerical methods in quantum chemistry in Tromso, Norway in Jan. 2015. Status:Recipient Level:International Type:Recognition

05-01-2014 -05-02-2014 Invited keynote address at Australian colloid and interface science conference Invited to give a keynote address on my research on the surface potential of water in Hobart, Australia at colloids meeting with 200 international scientists Status:Recipient Level:International Type:Recognition

12-01-2014 -12-02-2014 Invited talk at select international workshop on the surface potential of water Invitation to speak at a small, exclusive workshop of top scientists working on the problem of the surface potential of water. Lausanne, Switzerland Status:Recipient Level:International Type:Recognition

Dept of Chemistry (Awards Committee ) Committee Chair Type:Departmental Service Level:Department 01-01-2010 -12-31-2010

Dept of Chemistry (Gradate Curriculum ) Committee Member Type:Departmental Service Level:Department 01-01-2010 -12-31-2010

Dept of Chemistry Other Type:Community Service Level:Department 01-01-2010 -12-31-2010

NSF Review Board/Panel Type:Grant Panel Level:National 04-10-2010 -04-12-2010

DOE Review Board/Panel Type:Grant Panel Level:National 08-10-2010 -08-12-2010

NSF, DOE, DoD, NIH Reviewer Type:Grant Panel Level:National

Major research journals Peer Review/Referee Type:Editorial Service Level:International

J. Phys. Chem, J Chem Phys etc. Peer Review/Referee Type:Editorial Service Level:International 01-01-2011 -12-31-2011

NSF (Theory and models chemistry division ) Review Board/Panel Type:Grant Panel Level:National 10-05-2011 -10-07-2011

NSF, DOE Reviewer Type:Service to Professional Associations Level:National 01-01-2011 -12-31-2011

J. Chem. Phys., J. Phys. Chem, Phys. Rev. etc. Reviewer Type:Editorial Service Level:International 01-01-2012 -12-31-2012

NSF, DOE Reviewer Type:Service to Professional Associations Level:National 01-01-2012 -12-31-2012

DOE Review Board/Panel Type:Service to Professional Associations Level:National 01-01-2012 -03-31-2012

Dept of Chemistry (Awards Committee ) Committee Chair Type:Departmental Service Level:Department 08-01-2013 -08-01-2014

Ohio Supercomputer Center (Allocations Committee ) Member Type:Service to Professional Associations Level:State 01-01-2014 -12-31-2016

Ohio Supercomputer Center (State Users Group ) Committee Chair Type:Service to Professional Associations Level:State 06-01-2014 -12-31-2017

Ohio Supercomputer Center (Advisory Board ) Member Type:Service to Professional Associations Level:State 06-01-2014 -12-31-2017

Dept of Chemistry (Reappointment, Promotion, and Tenure ) Committee Chair Type:Departmental Service Level:Department 08-01-2015 -07-31-2017

Univ of Cincinnati (Ad hoc long range planning committee ) Committee Chair Type:Departmental Service Level:Department 01-01-2016 -12-31-2016

Dept of Chemistry (Greene chair search committee ) Committee Chair Type:Departmental Service Level:Department 09-01-2016 -08-30-2017

(Head ) Type:Departmental Service Level:Department 08-15-2017 -08-14-2022

Department Head Type:Departmental Service Level:Department 08-15-2018 -08-14-2019

Department of Mathematical Sciences (Head search committee ) Committee Chair Type:University/College Service Level:University 10-01-2019 -01-01-2020

University of Cincinnati, College of Arts and Sciences (Dean Search Committee ) Committee Member Type:University/College Service Level:University 02-01-2019 -05-30-2019

10-01-1987-08-31-1989 Postdoc, Los Alamos National Laboratory, , Los Alamos, NM

biological, theory, physical chemistry, computational

15-CHEM-722 ADV PHYS CHEM II Grad Pchem: thermo/stat mech. Level:Graduate

15-CHEM-333 PHYS CHEM - ENG SCI Pchem for Chem Engr Level:Undergraduate

15-CHEM-723 ADV PHYS CHEM III grad pchem kinetics Level:Graduate

15-CHEM-721 ADV PHYS CHEM I grad pchem quantum mechanics Level:Graduate

15-CHEM-382 PHYSICAL CHEM II Level:Undergraduate

Computational chemistry Level:Graduate

15-CHEM-382 PHYSICAL CHEM II Level:Undergraduate

15-CHEM-722 ADV PHYS CHEM II Level:Graduate

15-CHEM-723 ADV PHYS CHEM III Level:Graduate

15-CHEM-801 ADV COMP CHEM I Level:Graduate

grad thermo/stat mech/kinetics Level:Graduate

undergrad quantum chemistry Level:Undergraduate

Sustainable energy and society, freshman seminar Level:Undergraduate

Sustainable energy and society, freshman seminar Level:Undergraduate

Graduate thermodynamics and statistical mechanics Level:Graduate

Sustainable energy and society Level:Undergraduate

Sustainable Enerngy and Chemistry's Role Level:Graduate

Academic - Office
Dept of Chemistry, Crosley 1301
Cincinnati  Ohio, 45221
Phone: 513-556-4886
Fax: 513-556-9239
thomas.beck@uc.edu https://homepages.uc.edu/~becktl