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Brian B. Laird - Publications

Affiliations: 
Chemistry University of Kansas, Lawrence, KS, United States 
Area:
Applied Statistical Mechanics, Computational Chemistry and Materials Science
Website:
http://www.chem.ku.edu/people/faculty/blaird
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93 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Wang YS, Zhang X, Liang Z, Liang HT, Yang Y, Laird BB. A quantitative theory and atomistic simulation study on the soft-sphere crystal-melt interfacial properties. I. Kinetic coefficients. The Journal of Chemical Physics. 161. PMID 39189653 DOI: 10.1063/5.0216556  0.347
2022 Zhang X, Laird BB, Liang H, Lu W, Yu Z, Ma X, Cheng Y, Yang Y. Atomistic characterization of the SiO high-density liquid/low-density liquid interface. The Journal of Chemical Physics. 157: 134703. PMID 36208999 DOI: 10.1063/5.0107674  0.301
2022 Zhang X, Lu W, Liang Z, Wang Y, Lv S, Liang H, Laird BB, Yang Y. Local collective dynamics at equilibrium BCC crystal-melt interfaces. The Journal of Chemical Physics. 157: 084709. PMID 36050002 DOI: 10.1063/5.0101348  0.334
2021 Piskulich ZA, Laird BB. Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO-Expanded Lithium Perchlorate Electrolyte. The Journal of Physical Chemistry. B. PMID 34351157 DOI: 10.1021/acs.jpcb.1c05369  0.72
2020 Martin SC, Hansen-Goos H, Laird BB. Surface Free Energy of a Hard-Disk Fluid at Curved Hard Walls: Theory and Simulation. The Journal of Physical Chemistry. B. PMID 32589424 DOI: 10.1021/Acs.Jpcb.0C04124  0.355
2020 Kern JL, Barry PR, Laird BB. Characterization of the Al-Ga solid-liquid interface using classical and ab initio molecular dynamics simulation Physical Review Materials. 4: 43604. DOI: 10.1103/Physrevmaterials.4.043604  0.41
2019 Palafox-Hernandez JP, Mendis CH, Thompson WH, Laird BB. Pressure and Temperature Tuning of Gas-Expanded Liquid Structure and Dynamics. The Journal of Physical Chemistry. B. PMID 30848599 DOI: 10.1021/Acs.Jpcb.8B09826  0.596
2018 Davidchack RL, Laird BB. Surface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics. The Journal of Chemical Physics. 149: 174706. PMID 30409005 DOI: 10.1063/1.5053929  0.35
2018 Martin SC, Laird BB, Roth R, Hansen-Goos H. Thermodynamics of the hard-disk fluid at a planar hard wall: Generalized scaled-particle theory and Monte Carlo simulation. The Journal of Chemical Physics. 149: 084701. PMID 30193513 DOI: 10.1063/1.5043185  0.336
2018 Paganini IE, Davidchack RL, Laird BB, Urrutia I. Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation. The Journal of Chemical Physics. 149: 014704. PMID 29981545 DOI: 10.1063/1.5025332  0.328
2018 Yang Y, Laird BB. Droplet spreading on a surface exhibiting solid-liquid interfacial premelting Acta Materialia. 143: 319-328. DOI: 10.1016/J.Actamat.2017.10.018  0.399
2018 Liang H, Laird BB, Asta M, Yang Y. In-plane characterization of structural and thermodynamic properties for steps at faceted chemically heterogeneous solid/liquid interfaces Acta Materialia. 143: 329-337. DOI: 10.1016/J.Actamat.2017.09.059  0.597
2017 Radetic T, Johnson E, Olmsted DL, Yang Y, Laird BB, Asta M, Dahmen U. Step-controlled Brownian motion of nanosized liquid Pb inclusions in a solid Al matrix Acta Materialia. 141: 427-433. DOI: 10.1016/J.Actamat.2017.09.040  0.545
2016 Wang Z, Olmsted DL, Asta M, Laird BB. Electric potential calculation in molecular simulation of electric double layer capacitors. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 464006. PMID 27624573 DOI: 10.1088/0953-8984/28/46/464006  0.499
2016 Steenbergen KG, Kern JL, Wang Z, Thompson WH, Laird BB. Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica The Journal of Physical Chemistry C. 120: 5010-5019. DOI: 10.1021/Acs.Jpcc.5B12750  0.581
2016 Patel PD, Laird BB, Thompson WH. A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica Journal of Molecular Catalysis a: Chemical. 424: 1-7. DOI: 10.1016/J.Molcata.2016.07.052  0.521
2016 Yan W, Ramanathan A, Patel PD, Maiti SK, Laird BB, Thompson WH, Subramaniam B. Mechanistic insights for enhancing activity and stability of Nb-incorporated silicates for selective ethylene epoxidation Journal of Catalysis. 336: 75-84. DOI: 10.1016/J.Jcat.2015.12.022  0.493
2016 Wang Z, Kern JL, Laird BB. The phase equilibrium, transport and local liquid structure of the methanol/water/ethylene ternary system: A molecular simulation study Fluid Phase Equilibria. 429: 275-280. DOI: 10.1016/J.Fluid.2016.09.001  0.354
2016 Kern JL, Flynn TJ, Wang Z, Thompson WH, Laird BB. Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties Fluid Phase Equilibria. 411: 81-87. DOI: 10.1016/J.Fluid.2015.12.022  0.572
2015 Davidchack RL, Laird BB, Roth R. Parameterising the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall Molecular Physics. 113: 1091-1096. DOI: 10.1080/00268976.2014.986240  0.33
2014 Wang Z, Yang Y, Olmsted DL, Asta M, Laird BB. Evaluation of the constant potential method in simulating electric double-layer capacitors. The Journal of Chemical Physics. 141: 184102. PMID 25399127 DOI: 10.1063/1.4899176  0.512
2014 Corcelli SA, Laird BB, Saven JG, Schmidt JR. Tribute to James L. Skinner. The Journal of Physical Chemistry. B. 118: 7669-70. PMID 25031097 DOI: 10.1021/Jp5035486  0.686
2014 Yang Y, Laird BB. Thermodynamics and intrinsic structure of the Al-Pb liquid-liquid interface: a molecular dynamics simulation study. The Journal of Physical Chemistry. B. 118: 8373-80. PMID 24712450 DOI: 10.1021/Jp5019313  0.44
2014 Kern JL, Laird BB. Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall. The Journal of Chemical Physics. 140: 024703. PMID 24437898 DOI: 10.1063/1.4858433  0.385
2014 Ray KG, Olmsted DL, Burton JMR, Houndonougbo Y, Laird BB, Asta M. Gas membrane selectivity enabled by zeolitic imidazolate framework electrostatics Chemistry of Materials. 26: 3976-3985. DOI: 10.1021/Cm5015477  0.508
2013 Yang Y, Asta M, Laird BB. Solid-liquid interfacial premelting. Physical Review Letters. 110: 096102. PMID 23496728 DOI: 10.1103/Physrevlett.110.096102  0.576
2013 Ray KG, Olmsted DL, Houndonougbo Y, Laird BB, Asta M. Origins of CH4/CO2 adsorption selectivity in zeolitic imidazolate frameworks: A van der waals density functional study Journal of Physical Chemistry C. 117: 14642-14651. DOI: 10.1021/Jp404251M  0.509
2013 Houndonougbo Y, Signer C, He N, Morris W, Furukawa H, Ray KG, Olmsted DL, Asta M, Laird BB, Yaghi OM. A combined experimental-computational investigation of methane adsorption and selectivity in a series of isoreticular zeolitic imidazolate frameworks Journal of Physical Chemistry C. 117: 10326-10335. DOI: 10.1021/Jp3096192  0.503
2012 Laird BB, Hunter A, Davidchack RL. Interfacial free energy of a hard-sphere fluid in contact with curved hard surfaces. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 86: 060602. PMID 23367884 DOI: 10.1103/Physreve.86.060602  0.365
2012 Ray KG, Olmsted D, He N, Houndonougbo Y, Laird BB, Asta M. Van der Waals density functional study of CO 2 binding in zeolitic imidazolate frameworks Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.085410  0.489
2012 Morris W, He N, Ray KG, Klonowski P, Furukawa H, Daniels IN, Houndonougbo YA, Asta M, Yaghi OM, Laird BB. A combined experimental-computational study on the effect of topology on carbon dioxide adsorption in zeolitic imidazolate frameworks Journal of Physical Chemistry C. 116: 24084-24090. DOI: 10.1021/Jp307170A  0.484
2012 Yang Y, Olmsted DL, Asta M, Laird BB. Atomistic characterization of the chemically heterogeneous Al-Pb solid-liquid interface Acta Materialia. 60: 4960-4971. DOI: 10.1016/J.Actamat.2012.05.016  0.574
2011 Laird BB, Thompson WH. Time-dependent fluorescence in nanoconfined solvents: linear-response approximations and Gaussian statistics. The Journal of Chemical Physics. 135: 084511. PMID 21895203 DOI: 10.1063/1.3626825  0.548
2011 Yang Y, Humadi H, Buta D, Laird BB, Sun D, Hoyt JJ, Asta M. Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts. Physical Review Letters. 107: 025505. PMID 21797620 DOI: 10.1103/Physrevlett.107.025505  0.747
2011 Palafox-Hernandez JP, Laird BB, Asta M. Atomistic characterization of the Cu-Pb solid-liquid interface Acta Materialia. 59: 3137-3144. DOI: 10.1016/J.Actamat.2011.01.053  0.521
2010 Morris W, Leung B, Furukawa H, Yaghi OK, He N, Hayashi H, Houndonougbo Y, Asta M, Laird BB, Yaghi OM. A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks. Journal of the American Chemical Society. 132: 11006-8. PMID 20698658 DOI: 10.1021/Ja104035J  0.51
2010 Laird BB, Davidchack RL. Calculation of the interfacial free energy of a fluid at a static wall by Gibbs-Cahn integration. The Journal of Chemical Physics. 132: 204101. PMID 20515082 DOI: 10.1063/1.3428383  0.384
2010 Houndonougbo Y, He N, Laird BB, Asta M. Molecular simulation of adsorption in zeolitic imidazolate frameworks (ZIFs) for gas capture and separation 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings.  0.435
2009 Laird BB, Davidchack RL, Yang Y, Asta M. Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration. The Journal of Chemical Physics. 131: 114110. PMID 19778103 DOI: 10.1063/1.3231693  0.575
2008 Pitt MA, Zakharov LN, Vanka K, Thompson WH, Laird BB, Johnson DW. Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly. Chemical Communications (Cambridge, England). 3936-8. PMID 18726040 DOI: 10.1039/B806958A  0.493
2008 Amini M, Laird BB. Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.144112  0.324
2007 Laird BB, Thompson WH. On the connection between Gaussian statistics and excited-state linear response for time-dependent fluorescence. The Journal of Chemical Physics. 126: 211104. PMID 17567183 DOI: 10.1063/1.2747237  0.516
2007 Houndonougbo Y, Laird BB, Kuczera K. Transport properties of CO2-expanded acetonitrile from molecular dynamics simulations. The Journal of Chemical Physics. 126: 074507. PMID 17328620 DOI: 10.1063/1.2434968  0.352
2007 Houndonougbo Y, Kuczera K, Subramaniam B, Laird BB. Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation Molecular Simulation. 33: 861-869. DOI: 10.1080/08927020701310923  0.361
2007 Laird BB, Davidchack RL. Wall-induced prefreezing in hard spheres: A thermodynamic perspective Journal of Physical Chemistry C. 111: 15952-15956. DOI: 10.1021/Jp073756U  0.338
2006 Amini M, Laird BB. Kinetic coefficient for hard-sphere crystal growth from the melt. Physical Review Letters. 97: 216102. PMID 17155752 DOI: 10.1103/Physrevlett.97.216102  0.341
2006 Davidchack RL, Morris JR, Laird BB. The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations. The Journal of Chemical Physics. 125: 094710. PMID 16965108 DOI: 10.1063/1.2338303  0.351
2006 Houndonougbo Y, Jin H, Rajagopalan B, Wong K, Kuczera K, Subramaniam B, Laird B. Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations. The Journal of Physical Chemistry. B. 110: 13195-202. PMID 16805632 DOI: 10.1021/Jp061592W  0.359
2006 Feng X, Laird BB. Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation. The Journal of Chemical Physics. 124: 044707. PMID 16460200 DOI: 10.1063/1.2149859  0.353
2006 Houndonougbo Y, Guo JX, Lushington GH, Laird B. Monte Carlo simulations of CO2-expanded acetonitrile Molecular Physics. 104: 2955-2960. DOI: 10.1080/00268970600901350  0.336
2005 Laird BB, Davidchack RL. Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation. The Journal of Physical Chemistry. B. 109: 17802-12. PMID 16853283 DOI: 10.1021/Jp0530754  0.365
2005 Davidchack RL, Laird BB. Crystal structure and interaction dependence of the crystal-melt interfacial free energy. Physical Review Letters. 94: 086102. PMID 15783906 DOI: 10.1103/Physrevlett.94.086102  0.331
2005 Feng X, Laird BB. A 6-site force field for succinonitrile Molecular Physics. 103: 2795-2801. DOI: 10.1080/00268970500247581  0.344
2004 Sibug-Aga R, Laird BB. Structure of a soft-sphere fluid at a soft repulsive wall: a comparison of weighted density-functional theories. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 69: 051502. PMID 15244822 DOI: 10.1103/Physreve.69.051502  0.334
2004 Hoyt JJ, Asta M, Haxhimali T, Karma A, Napolitano RE, Trivedi R, Laird BB, Morris JR. Crystal-melt interfaces and solidification morphologies in metals and alloys Mrs Bulletin. 29: 935-939. DOI: 10.1557/Mrs2004.263  0.552
2003 Laird BB, Leimkuhler BJ. Generalized dynamical thermostating technique. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 68: 016704. PMID 12935284 DOI: 10.1103/Physreve.68.016704  0.301
2003 Davidchack RL, Laird BB. Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system Journal of Chemical Physics. 118: 7651-7657. DOI: 10.1063/1.1563248  0.386
2002 Sibug-Aga R, Laird BB. Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid Physical Review B - Condensed Matter and Materials Physics. 66: 1441061-1441068. DOI: 10.1103/Physrevb.66.144106  0.33
2002 Houndonougbo YA, Laird BB. Constant-temperature molecular-dynamics algorithms for mixed hard core/continuous potentials Journal of Chemical Physics. 117: 1001-1009. DOI: 10.1063/1.1485072  0.341
2002 Sibug-Aga R, Laird BB. Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture Journal of Chemical Physics. 116: 3410-3419. DOI: 10.1063/1.1436078  0.35
2001 Sibug-Aga R, Laird BB. Simulation of Crystal-Melt Interfaces for a System of Binary Hard Spheres Mrs Proceedings. 701. DOI: 10.1557/Proc-701-T7.5.1  0.34
2001 Laird BB. The solid-liquid interfacial free energy of close-packed metals: Hard-spheres and the turnbull coefficient Journal of Chemical Physics. 115: 2887-2888. DOI: 10.1063/1.1391481  0.333
2000 Davidchack RL, Laird BB. Direct calculation of the hard-sphere crystal /Melt interfacial free energy Physical Review Letters. 85: 4751-4. PMID 11082643 DOI: 10.1103/Physrevlett.85.4751  0.397
2000 Krilov G, Laird BB. Structure and thermodynamics of a polar fluid at a discretely polarized wall Molecular Physics. 98: 651-656. DOI: 10.1080/00268970009483332  0.308
2000 Houndonougbo YA, Laird BB, Leimkuhler BJ. A molecular dynamics algorithm for mixed hard-core/continuous potentials Molecular Physics. 98: 309-316. DOI: 10.1080/00268970009483294  0.315
1999 Davidchack RL, Laird BB. Weighted-density approximation for general nonuniform fluid mixtures. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 60: 3417-20. PMID 11970162 DOI: 10.1103/Physreve.60.3417  0.348
1999 Davidchack RL, Laird BB. Molecular dynamics simulation of binary hard sphere crystal/melt interfaces Molecular Physics. 97: 833-839. DOI: 10.1080/00268979909482884  0.384
1999 Bond SD, Leimkuhler BJ, Laird BB. The Nosé-Poincaré Method for Constant Temperature Molecular Dynamics Journal of Computational Physics. 151: 114-134. DOI: 10.1006/Jcph.1998.6171  0.319
1998 Davidchack RL, Laird BB. Simulation of the hard-sphere crystal-melt interface Journal of Chemical Physics. 108: 9452-9462. DOI: 10.1063/1.476396  0.383
1997 Kol A, Laird BB. A partitioned density functional theory of freezing: Application to soft spheres Molecular Physics. 90: 951-958. DOI: 10.1080/00268979709482679  0.342
1997 Kol A, Laird BB, Leimkuhler BJ. A symplectic method for rigid-body molecular simulation Journal of Chemical Physics. 107: 2580-2588. DOI: 10.1063/1.474596  0.308
1996 Davidchack RL, Laird BB. Simulation of the binary hard-sphere crystal/melt interface. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 54: R5905-R5908. PMID 9965942 DOI: 10.1103/Physreve.54.R5905  0.372
1994 Laird BB, Chang TM, Skinner JL. On the ratio T2/T1 for non-Ohmic spectral densities The Journal of Chemical Physics. 101: 852. DOI: 10.1063/1.468089  0.488
1994 Laird BB, Haymet ADJ. Entropy of electrolytes The Journal of Chemical Physics. 100: 3775-3779. DOI: 10.1063/1.466365  0.308
1993 Laird BB, Wang J, Haymet AD. Erratum: Consistent integral equations for two- and three-body-force models: Application to a model of silicon Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 48: 4145. PMID 9961085 DOI: 10.1103/Physreve.48.4145  0.642
1993 Laird BB, Wang J, Haymet AD. Consistent integral equations for two- and three-body-force models: Application to a model of silicon. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 47: 2491-2502. PMID 9960281 DOI: 10.1103/PhysRevE.47.2491  0.613
1993 Smith DE, Laird BB, Haymet ADJ. Comment on "Entropy of hydrophobic hydration: A new statistical mechanical formulation" Journal of Physical Chemistry. 97: 5788. DOI: 10.1021/J100123A053  0.367
1992 Laird BB, Haymet AD. Calculation of the entropy from multiparticle correlation functions. Physical Review. A. 45: 5680-5689. PMID 9907666 DOI: 10.1103/PhysRevA.45.5680  0.626
1992 Laird BB, Haymet ADJ. Calculation of the entropy of binary hard sphere mixtures from pair correlation functions The Journal of Chemical Physics. 97: 2153-2155. DOI: 10.1063/1.463103  0.326
1992 Laird BB. Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals Journal of Chemical Physics. 97: 2699-2704. DOI: 10.1063/1.463059  0.365
1992 Laird BB, Haymet ADJ. The crystal/liquid interface: Structure and properties from computer simulation Chemical Reviews. 92: 1819-1837. DOI: 10.1021/Cr00016A007  0.348
1991 Laird BB, Skinner JL. T2 can be greater than 2T1 even at finite temperature The Journal of Chemical Physics. 94: 4405-4410. DOI: 10.1063/1.460627  0.507
1991 Laird BB, Budimir J, Skinner JL. Quantum-mechanical derivation of the Bloch equations: Beyond the weak­ coupling limit Journal of Chemical Physics. 94: 4391-4404. DOI: 10.1063/1.460626  0.48
1990 Laird BB, Kroll DM. Freezing of soft spheres: A critical test for weighted-density-functional theories. Physical Review. A. 42: 4810-4819. PMID 9904592 DOI: 10.1103/Physreva.42.4810  0.373
1990 Kroll DM, Laird BB. Comparison of weighted-density-functional theories for inhomogeneous liquids. Physical Review. A. 42: 4806-4809. PMID 9904591 DOI: 10.1103/Physreva.42.4806  0.348
1990 Skinner JL, Laird BB, Root L. Inhomogeneous broadening in solids: Progress towards a microscopic understanding Journal of Luminescence. 45: 6-8. DOI: 10.1016/0022-2313(90)90090-X  0.52
1989 Laird BB, Haymet ADJ. The crystal-liquid interface of a body-centered-cubic-forming substance: Computer simulations of the r-6 potential The Journal of Chemical Physics. 91: 3638-3646. DOI: 10.1063/1.456897  0.389
1989 Laird BB, Skinner JL. Microscopic theory of reversible pressure broadening in hole‐burning spectra of impurities in glasses Journal of Chemical Physics. 90: 3274-3281. DOI: 10.1063/1.455881  0.517
1989 Laird BB, Skinner JL. On the microscopic nature of inhomogeneously broadened spectra of chromophores in glasses and crystals Journal of Chemical Physics. 90: 3880-3881. DOI: 10.1063/1.455796  0.529
1988 Laird BB, McCoy JD, Haymet ADJ. Density functional theory of freezing for hexagonal symmetry: Comparison with Landau theory The Journal of Chemical Physics. 88: 3900-3909. DOI: 10.1063/1.453839  0.595
1987 Laird BB, McCoy JD, Haymet ADJ. Density functional theory of freezing: Analysis of crystal density The Journal of Chemical Physics. 87: 5449-5456. DOI: 10.1063/1.453663  0.609
1985 Laird BB, Haymet ADJ. The Solid-Liquid Interface: Theory and Computer Simulations Mrs Proceedings. 63. DOI: 10.1557/Proc-63-67  0.397
1985 Marshall C, Laird BB, Haymet ADJ. Freezing of the Lennard-Jones liquid Journal of Electroanalytical Chemistry. 122: 320-323. DOI: 10.1016/0009-2614(85)80229-3  0.376
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