B. Laird

发表

The Nosé-Poincaré Method for Constant Temperature Molecular Dynamics

Stephen D. Bond, B. Leimkuhler, B. Laird, 1999 .

Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials

B. Laird, Y. Houndonougbo, 2002, physics/0204028.

A molecular dynamics algorithm for mixed hard-core/continuous potentials

B. Leimkuhler, B. Laird, Y. Houndonougbo, 2000 .

Simulation of the hard-sphere crystal–melt interface

R. L. Davidchack, B. Laird, R. Davidchack, 1998 .

Droplet spreading on a surface exhibiting solid-liquid interfacial premelting

B. Laird, Yang Yang, 2018 .

Entropy of electrolytes

B. Laird, A. Haymet, 1994 .

Generating generalized distributions from dynamical simulation

Benedict J. Leimkuhler, Brian B. Laird, B. Leimkuhler, 2003 .

The Crystal/Liquid Interface: Structure and Properties from Computer Simulation

B. Laird, A. Haymet, 1992 .

Crystal-melt interfacial free energy of binary hard spheres from capillary fluctuations

B. Laird, M. Amini, 2008 .

Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid

B. Laird, Rachel Sibug-Aga, 2002, physics/0205093.

Crystal structure and interaction dependence of the crystal-melt interfacial free energy.

R. L. Davidchack, B. Laird, R. Davidchack, 2005, Physical review letters.

Chemical stability of peptides in polymers. 2. Discriminating between solvent and plasticizing effects of water on peptide deamidation in poly(vinylpyrrolidone).

R T Borchardt, B. Laird, R. Borchardt, 1999, Journal of pharmaceutical sciences.

A molecular dynamics algorithm for mixed hard-core/continuous potentials

B. Leimkuhler, B. Laird, Y. Houndonougbo, 1999, physics/9904066.

Direct calculation of the crystal–melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

B. Laird, R. Davidchack, 2003, cond-mat/0301160.

Stochastic Models of Population and Phase Relaxation

B. Laird, J. Skinner, H. Sevian, 1991 .

Molecular dynamics simulation of binary hard sphere crystal/melt interfaces

B. Laird, R. Davidchack, 1999, cond-mat/9903156.

Atomistic characterization of the SiO2 high-density liquid/low-density liquid interface.

B. Laird, Yang Yang, Xin Zhang, 2022, The Journal of chemical physics.

Thermodynamics and intrinsic structure of the Al-Pb liquid-liquid interface: a molecular dynamics simulation study.

B. Laird, Yang Yang, 2014, The journal of physical chemistry. B.

Solid-liquid interfacial premelting.

B. Laird, M. Asta, Yang Yang, 2012, Physical review letters.

Generating generalized distributions from dynamical simulation

B. Leimkuhler, B. Laird, E. Barth, 2002, cond-mat/0205008.

Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture

B. Laird, Rachel Sibug-Aga, 2002, physics/0201007.

Adjusting the melting point of a model system via Gibbs-Duhem integration: Application to a model of aluminum

B. Laird, J. Sturgeon, 2000, cond-mat/0006390.

Symplectic algorithm for constant-pressure molecular dynamics using a Nosé–Poincaré thermostat

B. Laird, J. Sturgeon, 1999, physics/9903009.

T2 can be greater than 2T1 even at finite temperature

B. Laird, J. Skinner, 1991 .

Step-controlled Brownian motion of nanosized liquid Pb inclusions in a solid Al matrix

B. Laird, M. Asta, T. Radetić, 2017 .

Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials

B. Laird, Y. Houndonougbo, 2002, physics/0204028.

Mechanistic insights for enhancing activity and stability of Nb-incorporated silicates for selective ethylene epoxidation

P. D. Patel, B. Laird, A. Ramanathan, 2016 .

Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid

B. Laird, Rachel Sibug-Aga, 2002, physics/0205093.

On the approximation of Feynman-Kac path integrals for quantum statistical mechanics

Stephen D. Bond, B. Leimkuhler, B. Laird, 2000, cond-mat/0007112.

Weighted-density approximation for general nonuniform fluid mixtures.

B. Laird, R. Davidchack, 1999, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

Localization and the glass transition

B. Laird, S. Bembenek, 1996 .

The Solid-Liquid Interface: Theory and Computer Simulations

B. Laird, A. Haymet, 1985 .

Low-frequency vibrations and relaxations in glasses

B. Laird, H. Schober, C. Oligschleger, 1993 .

Hydrogen bonding in tungsten (VI) salicylate free acids

B. Laird, T. E. Baroni, S. Bembenek, 1998 .

Octafluorocyclooctatetraene transition-metal chemistry: 1,2-.eta. and 1,2,3,6-.eta. complexes of iron and platinum

Raymond E. Davis, B. Laird, R. Hughes, 1981 .

Evaluation of the constant potential method in simulating electric double-layer capacitors.

B. Laird, M. Asta, Yang Yang, 2014, The Journal of chemical physics.

The phase equilibrium, transport and local liquid structure of the methanol/water/ethylene ternary system: A molecular simulation study

B. Laird, Jesse L. Kern, Zhenxing Wang, 2016 .

Kinetics of Crystallization and Orientational Ordering in Dipolar Particle Systems

B. Laird, J. Hoyt, M. Asta, 2020, Crystal Growth & Design.

A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks

B. Laird, Y. Houndonougbo, H. Furukawa, 2013 .

Characterization of the Al-Ga solid-liquid interface using classical and ab initio molecular dynamics simulation

B. Laird, Peter R. Barry, Jesse L. Kern, 2020 .

In-plane characterization of structural and thermodynamic properties for steps at faceted chemically heterogeneous solid/liquid interfaces

B. Laird, M. Asta, Yang Yang, 2018 .

Orientation dependence of heterogeneous nucleation at the Cu-Pb solid-liquid interface.

B. Laird, J. P. Palafox-Hernandez, 2016, The Journal of chemical physics.

Atomistic characterization of the chemically heterogeneous Al–Pb solid–liquid interface

B. Laird, M. Asta, D. Olmsted, 2012 .

Determination of the solid-liquid interfacial free energy along a coexistence line by Gibbs-Cahn integration.

B. Laird, M. Asta, Yang Yang, 2009, The Journal of chemical physics.

Hard spheres at a planar hard wall: Simulations and density functional theory

B. Laird, R. Roth, R. Davidchack, 2016, 1603.06906.

Properties of the hard-sphere fluid at a planar wall using virial series and molecular-dynamics simulation.

B. Laird, I. Urrutia, R. Davidchack, 2018, The Journal of chemical physics.

Surface free energy of a hard-sphere fluid at curved walls: Deviations from morphometric thermodynamics.

B. Laird, R. Davidchack, 2018, The Journal of chemical physics.

Parameterising the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall

B. Laird, R. Roth, R. Davidchack, 2014, 1410.0387.

Interfacial free energy of a hard-sphere fluid in contact with curved hard surfaces.

B. Laird, R. Davidchack, Allie Hunter, 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.

Chemical Applications of Density-Functional Theory

Brian B. Laird, Tom Ziegler, B. Laird, 1996 .

Dielectric Properties of Organic Solvents in an Electric Field

B. Laird, Zhenxing Wang, Isaak N. Daniels, 2017 .

On the microscopic nature of inhomogeneously broadened spectra of chromophores in glasses and crystals

B. Laird, J. Skinner, 1989 .

Comment on "Entropy of hydrophobic hydration: a new statistical mechanical formulation"

B. Laird, A. Haymet, D. Smith, 1993 .

Crystal–Melt Interfaces and Solidification Morphologies in Metals and Alloys

R. Trivedi, A. Karma, B. Laird, 2004 .

Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals

B. Laird, 1992 .

Density functional theory of freezing: Analysis of crystal density

B. Laird, J. McCoy, A. Haymet, 1987 .

Microscopic theory of reversible pressure broadening in hole‐burning spectra of impurities in glasses

B. Laird, J. Skinner, 1989 .

Inhomogeneous broadening in solids : progress towards a microscopic understanding

B. Laird, J. L. Skinner, L. Root, 1990 .

Molecular Simulations of Phase Equilibria and Transport Properties in a Model CO2-Expanded Lithium Perchlorate Electrolyte.

B. Laird, Zeke A. Piskulich, 2021, The journal of physical chemistry. B.

Amorphous Silica Slab Models with Variable Surface Roughness and Silanol Density for Use in Simulations of Dynamics and Catalysis

B. Laird, W. Thompson, Pubudu N. Wimalasiri, 2021, The Journal of Physical Chemistry C.

Instantaneous normal modes analysis of amorphous and supercooled silica

B. Laird, S. Bembenek, 2001 .

The anisotropic hard-sphere crystal-melt interfacial free energy from fluctuations.

B. Laird, James R. Morris, R. Davidchack, 2006, The Journal of chemical physics.

Calculation of the crystal-melt interfacial free energy of succinonitrile from molecular simulation.

B. Laird, Xiao-bing Feng, 2006, The Journal of chemical physics.

Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts.

B. Laird, J. Hoyt, M. Asta, 2011, Physical review letters.

The solid-liquid interfacial free energy of close-packed metals: Hard-spheres and the Turnbull coefficient

B. Laird, 2001, cond-mat/0106411.

Calculation of the interfacial free energy of a fluid at a static wall by Gibbs-Cahn integration.

B. Laird, Brian B Laird, Ruslan L Davidchack, 2010, The Journal of chemical physics.

Wall-induced prefreezing in hard spheres : A thermodynamic perspective

B. Laird, R. Davidchack, 2007 .

Direct calculation of the crystal-melt interfacial free energy via molecular dynamics computer simulation.

B. Laird, R. Davidchack, 2005, The journal of physical chemistry. B.

Density functional theory of freezing for hexagonal symmetry: Comparison with Landau theory

B. Laird, J. McCoy, A. Haymet, 1988 .

Quantum-mechanical derivation of the Bloch equations: Beyond the weak coupling limit

B. Laird, J. Skinner, J. Budimir, 1991 .

Electric potential calculation in molecular simulation of electric double layer capacitors

B. Laird, M. Asta, D. Olmsted, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

A density functional theory study of ethylene epoxidation catalyzed by niobium-doped silica

P. D. Patel, B. Laird, W. Thompson, 2016 .

Phase equilibrium of a quaternary system: Methanol, ethylene, water and hydrogen peroxide

B. Laird, Zhenxing Wang, 2018 .

A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks.

Omar K. Yaghi, B. Laird, Y. Houndonougbo, 2010, Journal of the American Chemical Society.

The crystal-liquid interface of a body-centered-cubic-forming substance: Computer simulations of the r - 6 potential

B. Laird, A. Haymet, 1989 .

Surface Free Energy of a Hard-Disk Fluid at Curved Hard Walls: Theory and Simulation.

B. Laird, H. Hansen-Goos, Seth C Martin, 2020, The journal of physical chemistry. B.

Atomistic characterization of the Cu–Pb solid–liquid interface

B. Laird, M. Asta, J. P. Palafox-Hernandez, 2011 .

Time-dependent fluorescence in nanoconfined solvents: linear-response approximations and Gaussian statistics.

B. Laird, W. Thompson, 2011, The Journal of chemical physics.

Multiple weak supramolecular interactions stabilize a surprisingly twisted As2L3 assembly.

B. Laird, L. Zakharov, Darren W. Johnson, 2008, Chemical communications.

Kinetic coefficient for hard-sphere crystal growth from the melt.

B. Laird, M. Amini, 2006, Physical review letters.

A PARTITIONED DENSITY FUNCTIONAL THEORY OF FREEZING : APPLICATION TO SOFT SPHERES

B. Laird, Ayla Kol, 1997 .

The role of localization in glasses and supercooled liquids

B. Laird, S. Bembenek, 1996 .

Tunability of Gas-Expanded Liquids under Confinement: Phase Equilibrium and Transport Properties of Ethylene-Expanded Methanol in Mesoporous Silica

B. Laird, Jesse L. Kern, Zhenxing Wang, 2016 .

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks

B. Laird, Y. Houndonougbo, H. Furukawa, 2012 .

Van Der Waals Density Functional Study Of Co2 Binding In Zeolitic Imidazolate Frameworks

B. Laird, Y. Houndonougbo, M. Asta, 2012 .

Gas Membrane Selectivity Enabled by Zeolitic Imidazolate Framework Electrostatics

B. Laird, Y. Houndonougbo, M. Asta, 2014 .

Origins of CH4/CO2 Adsorption Selectivity in Zeolitic Imidazolate Frameworks: A van der Waals Density Functional Study

B. Laird, Y. Houndonougbo, M. Asta, 2013 .

Phase diagram for the inverse sixth power potential system from molecular dynamics computer simulation

B. Laird, A. Haymet, Brian B. Laird, 1992 .

Coexistence of multiple interfacial states at heterogeneous solid/liquid interface

B. Laird, Jinfu Li, Jiaojiao Liu, 2023, 2305.05488.

Calculation of the entropy of binary hard sphere mixtures from pair correlation functions

B. Laird, A. Haymet, 1992 .

On the ratio T2/T1 for non‐Ohmic spectral densities

B. Laird, J. Skinner, Tsun-Mei Chang, 1994 .

Pressure and Temperature Tuning of Gas-Expanded Liquid Structure and Dynamics.

B. Laird, W. Thompson, Camina H. Mendis, 2019, The journal of physical chemistry. B.

Thermodynamics of the hard-disk fluid at a planar hard wall: Generalized scaled-particle theory and Monte Carlo simulation.

B. Laird, R. Roth, H. Hansen-Goos, 2018, The Journal of chemical physics.

Monte Carlo simulations of CO2-expanded acetonitrile

B. Laird, Y. Houndonougbo, G. Lushington, 2006 .

Generalized dynamical thermostating technique.

B. Leimkuhler, B. Laird, Brian B Laird, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

Localized low-frequency vibrational modes in glasses.

B. Laird, Schober, Laird, 1991, Physical review. B, Condensed matter.

Prediction of phase equilibria and transport properties in carbon-dioxide expanded solvents by molecular simulation

K. Kuczera, B. Laird, Y. Houndonougbo, 2007 .

On the connection between Gaussian statistics and excited-state linear response for time-dependent fluorescence.

B. Laird, W. Thompson, 2007, The Journal of chemical physics.

Interfaces: Liquid–Solid

B. Laird, 2002 .

Direct calculation of the hard-sphere crystal /Melt interfacial free energy

B. Laird, Laird, Davidchack, 2000, Physical review letters.

Density functional theory of freezing for hexagonal symmetry: Comparison with Landau theory

B. Laird, J. McCoy, A. Haymet, 1988 .

Evaluation of the constant potential method in simulating electric double-layer capacitors.

B. Laird, M. Asta, Yang Yang, 2014, The Journal of chemical physics.

Transport properties of CO2-expanded acetonitrile from molecular dynamics simulations.

K. Kuczera, B. Laird, Y. Houndonougbo, 2007, The Journal of chemical physics.

Analysis of probability of inserting a hard spherical particle with small diameter in hard-sphere fluid.

B. Laird, R. Davidchack, Aisha Ahmed Elmajdoub, 2023, The Journal of chemical physics.

Calculation of the interfacial free energy of a binary hard-sphere fluid at a planar hard wall.

B. Laird, Jesse L. Kern, 2014, The Journal of chemical physics.

Freezing of the Lennard-Jones liquid

B. Laird, A. Haymet, Christopher H. Marshall, 1985 .

Structure of a soft-sphere fluid at a soft repulsive wall: a comparison of weighted density-functional theories.

B. Laird, Rachel Sibug-Aga, 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

Computer Simulations of Phase Equilibria and Transport Properties in Carbon-Dioxide Expanded Acetonitrile

K. Kuczera, B. Laird, Y. Houndonougbo, 2006 .

Density-Functional Methods in Chemistry: An Overview

Brian B. Laird, Tom Ziegler, B. Laird, 1996 .

Phase equilibria in carbon dioxide expanded solvents: Experiments and molecular simulations.

K. Kuczera, B. Laird, Y. Houndonougbo, 2006, The journal of physical chemistry. B.

Molecular simulation of ethylene-expanded methanol: Phase behavior, structure, and transport properties

Brian B. Laird, B. Laird, Ward H. Thompson, 2016 .

Localized low-frequency vibrational modes in a simple model glass.

B. Laird, Schober, Laird, 1991, Physical review letters.