Publications by authors named "Brett I Dunlap"

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Correlated dynamics in aqueous proton diffusion.
Sean A Fischer, Brett I Dunlap, Daniel Gunlycke

Chem Sci· September 2018

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Orbital angular momentum eigenfunctions for fast and numerically stable evaluations of closed-form pseudopotential matrix elements.
Anguang Hu, Nora W C Chan, Brett I Dunlap

J Chem Phys· August 2017

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Sb@Ni@Sb and Sb@Pd@Sb Cluster Anions, Where n = +1, -1, -3, -4: Multi-Oxidation-State Clusters of Interpenetrating Platonic Solids.
Yi Wang, Melanie Moses-DeBusk, Lauren Stevens, Junkai Hu, Peter Zavalij, Brett I Dunlap

J Am Chem Soc· January 2017

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Density perturbation theory.
Mark C Palenik, Brett I Dunlap

J Chem Phys· July 2015

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Thermodynamic and kinetic stabilities of CO2 oligomers.
Brett I Dunlap, Igor V Schweigert, Andrew P Purdy, Arthur W Snow, Anguang Hu

J Chem Phys· April 2013

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Shattering dissociation in high-energy molecular collisions between nitrate esters.
Igor V Schweigert, Brett I Dunlap

J Chem Phys· September 2011

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Self-consistent, constrained linear-combination-of-atomic-potentials approach to quantum mechanics.
Brett I Dunlap, Igor V Schweigert

J Chem Phys· January 2011

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Molecular dynamics simulation of yttria-stabilized zirconia (YSZ) crystalline and amorphous solids.
Kah Chun Lau, Brett I Dunlap

J Phys Condens Matter· January 2011

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Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14.
Rajendra R Zope, Tunna Baruah, Steven L Richardson, Mark R Pederson, Brett I Dunlap

J Chem Phys· July 2010

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Electronic structure and molecular dynamics of breaking the RO-NO2 bond.
Igor V Schweigert, Brett I Dunlap

J Chem Phys· June 2009

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Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids.
Kah Chun Lau, Brett I Dunlap

J Phys Condens Matter· April 2009

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Variational, V-representable, and variable-occupation-number perturbation theories.
Brett I Dunlap

J Chem Phys· December 2008

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Dipole moments from atomic-number-dependent potentials in analytic density-functional theory.
Brett I Dunlap, Shashi P Karna, Rajendra R Zope

J Chem Phys· December 2006

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The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.
Rajendra R Zope, Brett I Dunlap

J Chem Phys· January 2006

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Slater's Exchange Parameters α for Analytic and Variational Xα Calculations.
Rajendra R Zope, Brett I Dunlap

J Chem Theory Comput· November 2005

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