"Crystal structure and interaction dependence of the crystal-melt interfacial free energy", R.L Davidchack and B.B. Laird, Phys. Rev. Lett. 94, 085102:1-4 (2005).
"Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation", B.B. Laird and R.L. Davidchack, J. Phys. Chem. B 109 17802-17812 (2005). [Feature Article]
"Direct calculation of the crystal-melt interfacial free energy from molecular-dynamics simulations", B.B. Laird and R.L. Davidchack, in Proceedings of the 3rd International Conference on Computational Modeling and Simulation of Materials - Part A , (Techna Group, Faenza, Italy, 2004) pp 355-362.
"Crystal-Melt Intefaces and Solidification Morphologies in Metals and Alloys", Hoyt, M. Asta, T., T. Haxhimali, A. Karma, R.E. Napolitano, R. Trivedi, B. B. Laird and J.R. Morris, Mater. Res. Bull. 29, 935-940 (2004).
"The structure of a soft-sphere fluid at a soft wall: a comparison of weighted-density functional theories'', R. Sibug-Aga and B.B. Laird, Phys. Rev. E, 69, 051002:1-4 (2004).
"The Nose-Poincare method for constant temperature molecular dynamics'', S.D. Bond, B.J. Leimkuhler and B.B. Laird, J. Comp. Phys. 151, 114-134 (1999).
"Chemical stability of peptides in polymers III. discriminating between solvent and plastizing effects of water on peptide deamidation in poly(vinyl pryyolidone)'', M.C. Lai, M.J. Hageman, R.L. Schowen, R.T. Borchardt, B.B. Laird and E.M. Topp, J. Pharm. Sci. in press (May 1998).
"Entropy, disorder and the freezing transition'', B.B. Laird, J. Chem Ed. 76 1388-1390 (1999).
"Hydrogen Bonding in tungsten(IV) salicylate free acids'', T.E. Baroni, S.D. Bembenek, J.A. Heppert, R.R. Hodel, B.B. Laird, M.D. Morton, F. Takusagawa, Coordination Chemistry Reviews, 174, 255-282 (1998)
"Liquid-Solid Interfaces'', in The Encylcopedia of Computational Chemsitry, P.v.R Schleyer, N.L. Allinger, T. Clark, P. Kollman and H.F. Schaefer, eds. (J. Wiley and Sons, New York, 1998)
"Simulation of the hard-sphere crystal/melt interface'', R.L. Davidchack and B.B. Laird, J.Chem. Phys. 108, 9452-9462 (1998).
"A symplectic method for rigid-body molecular simulation'', A. Kol, B. Laird and B. Leimkuhler, J. Chem. Phys. 107, 2580-2588 (1997).
"Partitioned density-functional theory for soft-sphere freezing: application to soft spheres'', A. Kol and B.B. Laird, Mol. Phys., 90, 951-958 (1997).
"Simulation of the binary hard-sphere solid-liquid interface'', R. Davidchack and B.B. Laird, Phys. Rev. E, 54, R5905-R5908 (1996).
"Localization and the glass transition'', J. Phys.: Condens. Matter, 8, 9569-9573 (1996).
"Density-Functional Methods in Chemisty: An overview'', B.B. Laird, T. Ziegler and R. Ross, in Chemical Applications of Density-Functional, B.B. Laird, R.B. Ross, T. Ziegler, eds., ACS Symposium Series 629, (American Chemical Society, Washington, D.C, 1996); pp.1-17.
"The role of localization in glasses and supercooled liquids'', S.D. Bembenek and B.B. Laird, J. Chem. Phys. 104, 5199-5208 (1996).
"Inhomogeneous Normal Modes and the Glass Transition'', S.D. Bembenek and B.B. Laird, Phys. Rev. Lett. 74, 936-939 (1995).
"On the ratio T1/T2for non-Ohmic spectral densities'', T.-M. Chang, B.B. Laird and J.L. Skinner, J. Chem. Phys. 101, 852 (1994).
"Entropy of electrolytes'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys 100, 3775-3779 (1994).
"Comment on Entropy of Hydrophobic Hydration: A New Statistical Mechanical Formulation ''. D.E. Smith, B.B. Laird and A.D.J. Haymet, J. Phys. Chem. 97, 5788-5789 (1993).
"Consistent integral equations for two- and three-body force models: Application to a model of silicon'', B.B. Laird, Jun Wang and A.D.J. Haymet, Phys. Rev. E 47, 2491-2502 (1993); "Erratum'', Phys. Rev. E 48, 4145 (1993).
"Low-frequency vibrations and relaxations in glasses'', H.R. Schober, F. Oligschläger and B.B. Laird, J. Non-Cryst. Solids 156-158, 965-969 (1992).
" The crystal-liquid interface: structure and properties from computer simulation", B.B. Laird and A.D.J. Haymet, Chemical Reviews, 92, 1819-1837 (1992).
"Calculation of the elastic constants of the hard-sphere system by weighted-density-functional theory'', B.B. Laird, J. Chem. Phys. 97, 2699-2704 (1992).
"Localized low-frequency vibrational modes in glasses'', H.R. Schober and B.B. Laird, Phys. Rev. B 44, 6746-6754 (1991).
"Phase diagram for the inverse-sixth-power potential system from molecular-dynamics simulation'', B.B. Laird and A.D.J. Haymet, Mol. Phys. 75, 71-80 (1992).
"Calculation of the entropy of binary mixtures from pair correlation functions'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys. 97, 2153-2155 (1992).
"Calculation of entropy from multiparticle distribution functions'', B.B. Laird and A.D.J. Haymet, Phys. Rev. A 45, 5680-5688 (1992).
"Localized low-frequency vibrational states in a simple model glass'', H.R. Schober and B.B. Laird, Mod. Phys. Lett. 5, 735-739 (1991).
"Stochastic models of population and phase relaxation'', J.L. Skinner, H.M. Sevian, M. Aihara and B.B. Laird, in Large-Scale Molecular Systems, W. Gans, ed. (Plenum, New York, 1991).
"On the relation of T1and T2at finite temperature'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 94, 4405-4410 (1991).
"Quantum-mechanical derivation of the Bloch equations: beyond the weak-coupling limit'', B.B. Laird, J. Budimir and J.L. Skinner, J. Chem. Phys. 94, 4391-4404 (1991).
"Localized low-frequency vibrational states in a simple model glass'', B.B. Laird and H.R. Schober, Phys. Rev. Lett. 66, 636-639 (1991).
"Freezing of soft spheres: a critical test for weighted-density-functional theories'', B.B. Laird and D.M. Kroll, Phys. Rev. A 42, 4810-4819 (1990).
"A comparison of weighted-density-functional theories for inhomogeneous liquids'', D.M. Kroll and B.B. Laird, Phys. Rev. A 42 4806-4809 (1990).
"Inhomogeneous broadening in solids: progress toward a microscopic understanding'', J.L. Skinner, B.B. Laird, and L. Root, J. Luminescence 45, 6 (1990).
"On the microscopic nature of inhomogeneously broadened spectra of chromophores in glasses and crystals'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 90, 3880- 3881 (1989).
"Microscopic theory of reversible pressure broadening in hole-burning spectra of impurities in glasses'', B.B. Laird and J.L. Skinner, J. Chem. Phys. 90, 3274-3281 (1989).
"The crystal-liquid interface of a bcc-forming substance: Computer simulations of the 1/r^6potential'', B.B. Laird and A.D.J. Haymet, J. Chem. Phys. 91, 3638-3646 (1989).
"Density-functional theory of freezing for hexagonal symmetry: Comparison with Landau theory'', B.B. Laird, J.D. McCoy and A.D.J. Haymet, J. Chem. Phys. 88, 3900-3909 (1988).
"Density-functional theory of freezing: Analysis of crystal density'', B.B. Laird, J.D. McCoy and A.D.J. Haymet, J. Chem. Phys. 87, 5449-5456 (1987).
"The solid-liquid interface: Theory and computer simulation'' B.B. Laird and A.D.J. Haymet, Materials Research Society Symposia Proceedings 63,67-72 (1986).
"Freezing of the Lennard-Jones liquid'', C. Marshall, B. Laird and A.D.J. Haymet, Chem. Phys. Lett. 122, 320-324 (1985).
"Calculation of the Green function from high- and low-density series expansions for disordered transport'', D. Calef, R. Friesner, G. Korzeniewski, B. Laird and R. Silbey, Phys. Rev. A 29, 2963-2966 (1984).
"Octafluorocyclooctatetraene transition-metal complexes: Novel transanular ring closures and a formal intramolecular redox equilibrium between 1,2,5,6-eta and 1,2,3,6-eta ligands'', R.Hughes, D. Samkoff, R. Davis and B. Laird, Organometallics 2, 195-197 (1983).
"Octafluorocyclooctatetraene at 238K'', B.B. Laird and R.E. Davis, Acta. Cryst. B38, 678-680 (1982).
"Octafluorocyclooctatetraene transition-metal chemistry: 1,2-eta and 1,2,3,6-eta complexes of iron and platinum'', A. Barefoot III, E. Corcoran Jr., R. Hughes, D. Lemal, W. Sanders, B. Laird and R. Davis, JACS 103, 970-972 (1981).
"3-hydroxy-4-nitro-cyclohexanones from ketones and 4-nitrobutanoyl chloride. A ring enlarging five-ring annulation'', T. Weller, D. Seebach, R. Davis and B. Laird, Helvectica Chimica Acta 64, 736-780 (1981).
Laird Group News
Dec. 15, 2016 Seth Martin has joined the group as a new graduate student. Welcome!
July 4, 2016 Dr. Pansy Patel's paper with Brian Laird and Ward Thompson "A Density Functional Theory Study of Ethylene Epoxidation Catalyzed by Niobium-doped Silica" has been accepted in the Journal of Molecular Catalysis.
May 23, 2016 Our paper "Electric potential calculation in molecular simulation of electric double layer capacitors" by Zhenxing Wang, David Olmsted, Mark Asta and Brian B. Laird has been accepted to a Special Issue on the Physics of Supercapacitors and Electroactuators in J. Phys.: Condensed Matter.
May 4, 2016 Isaak Daniels successfully defended his Ph.D. dissertation "Energy Applications of Molecular Simulation"
March 2016 Dr. Peter Barry has joined the group to work on an NSF funded project on chemically heterogeneous solid-liquid interfaces.
December 17, 2015 Dr. Pansy Patel presented a poster entitled ``Reaction mechanism of ethylene epoxidation on a mesoporous metal-substituted silica heterogenous catalyst: An experimental and theoretical investigation'' at Pacifichem 2015
October 2015 Dr. Pablo Palafox-Hernandez joins the group as a postdoc to work on phase equilibrium studies for the development of sustainable chemical processes for the production of commodity chemicals. This work is in collaboration with researches at the Center for Environmentally Beneficial Catalysis.
May 22, 2015 Jesse Kern successfully defends his Ph.D. Thesis Molecular simulation of fluid mixtures in bulk and at solid–liquid interfaces. Congratulations Dr. Kern!!!