PhD - Theoretical Chemistry
Cambridge University - 1995
BA - Chemistry
Columbia University - 1992
First-principles molecular simulations
New methods for free energy and phase equilibria calculations
Gas adsorption, capillary phenomena and confined phase equilibria
Energy storage and transduction
Nanostructured and amorphous porous materials
Potential (force-field) development
Statistical data analysis
Liquid structure theory
"Predicting Gas Adsorption in Complex Microporous and Mesoporous Materials Using a New Density Functional Theory of Finely Discretized Lattice Fluids," D. W. Siderius and L. D. Gelb, Langmuir 25 (2009) pp. 1296-1299. 2009 - Publication
"Structure, Thermodynamics and Solubility in Tetromino Fluids," B. C. Barnes, D. W. Siderius and L. D. Gelb, Langmuir 25 (2009) pp. 6702-6716. 2009 - Publication
"Modeling amorphous porous materials and confined fluids," L. D. Gelb, MRS Bulletin 34 No. 8 (August 2009) pp. 553-624. 2009 - Publication
"Thermodynamic and structural properties of finely discretized on-lattice hard-sphere fluids: virial coefficients, free energies and direct correlation functions," D. W. Siderius and L. D. Gelb, J. Chem. Phys. 131 (2009) 084503. 2009 - Publication
Impact of Diffusion on Concentration Profiles Around Near-Critical Nuclei and Implications For Theories of Nucleation and Growth, J. Diao, R. Salazar, K. F. Kelton and L. D. Gelb, Acta Materialia, 56 (2008) pp. 2585-2591. 2008 - Publication
A Molecular Dynamics Study of Laser-Assisted Cleaning: Energy Transfer Medium-Contaminant Particle Interaction, B. Unlusu, K. M. Smith, M. Y. Hussaini, L. D. Gelb and S. D. Allen, J. Comp. Theor. Nanoscience, 4 (2007) pp. 488-493. 2007 - Publication
Simulating Silica Aerogels with a Coarse-Grained Flexible Model and Langevin Dynamics, L. D. Gelb, J. Phys. Chem. C 111 (2007) pp. 15792-15802. 2007 - Publication
A computational study of the reconstruction of amorphous mesoporous materials from gas adsorption isotherms and structure factors via evolutionary optimization, R. Salazar and L. D. Gelb, Langmuir , 23 (2007) pp. 530-541. 2007 - Publication
Meta-Optimization of Evolutionary Strategies for Empirical Potential Development: Application to Aqueous Silicate Systems, B. C. Barnes and L. D. Gelb, J. Chem. Theor. Comput. 3 (2007) pp. 1749-1764. 2007 - Publication
Isothermal-isobaric Monte Carlo Simulations of Liquid Lithium using Density Functional Theory, L. D. Gelb and T. Carnahan, Chem. Phys. Letts., 417 (2006) pp. 283-287. 2006 - Publication
University of Texas at Dallas [2010–Present]
Washington University in St. Louis [2006–2010]
Washington University in St. Louis [2002–2006]
Florida State University [1999–2002]
NSF CAREER Award Multi-scale modeling of sol-gel materials, 2002-2006.
CISE Post-Doctoral Fellowship (at the Cornell Theory Center) NSF, 1996-1998.
NSF Graduate Fellowship National Science Foundation, 1994-1995.
Honorary Cambridge Commonwealth Trust Scholar, University of Cambridge, 1994-1995.
British Marshall Scholarship Marshall Aid Commemoration Commission, 1992-1994.
'Best Poster Prize' Molecular Liquids Conference, 1993.
Phi Beta Kappa (Junior) Columbia University, 1991.
Perkin-Elmer Corporate Scholarship Perkin Elmer, Inc., 1991.
Phase Change Materials for Data Storage
25000 - WU Center for Materials Innovation [2008–2010]
First-principles Monte Carlo simulations of fluid phase equilibria at extreme con
381806 - National Science Foundation [2007–2010]
DURIP: Acquisition of a computer system for first-principles simulations of molecular solids
157655 - Army Research Office [2007–2007]
Collaborative Research: Cyberinfrastructure for Phase-Space Mapping - Free Energies, Phase Equilibria and Transition Paths
615000 - National Science Foundation [2006–2010]
Three-dimensional reconstruction of mesoporous materials from gas adsorption and structure factor data
80000 - ACS Petroleum Research Fund [2006–2009]