B. Dunlap

发表

Kinetic Monte Carlo Simulation of Electrochemical Systems

Zhongtao Zhang, C. Turner, L. Gelb, 2015 .

Kinetic Monte Carlo simulation of the elementary electrochemistry in a hydrogen-powered solid oxide fuel cell

Kah Chun Lau, Brett I. Dunlap, C. Heath Turner, 2010 .

Kinetic Monte Carlo simulation of O2- incorporation in the yttria stabilized zirconia (YSZ) fuel cell

Kah Chun Lau, Brett I. Dunlap, C. Heath Turner, 2009 .

Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode

Kah Chun Lau, Brett I. Dunlap, C. Heath Turner, 2008 .

Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the Xα model

W. Mei, B. Dunlap, 1983 .

On first‐row diatomic molecules and local density models

J. Connolly, B. Dunlap, J. Sabin, 1979 .

Simulations of buckminsterfullerene (C60) collisions with a hydrogen-terminated diamond {111} surface

J. Mintmire, C. T. White, D. Brenner, 1991 .

Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes

Brett I. Dunlap, B. Dunlap, R. Zope, 2006 .

Atomic contributions to friction and load for tip-self-assembled monolayers interactions

Judith A. Harrison, Paul T. Mikulski, M. Todd Knippenberg, 2008 .

Density perturbation theory.

B. Dunlap, Mark C. Palenik, 2015, The Journal of chemical physics.

Dopant Clustering and Correlated Oxygen Migration in Conditionally Stabilized Zirconia Electrolytes

Steven P. Miller, B. Dunlap, A. Fleischer, 2015 .

Effects of dopant clustering in cubic zirconia stabilized by yttria and scandia from molecular dynamics

Steven P. Miller, B. Dunlap, A. Fleischer, 2013 .

Isomerization and Icosahedral Fullerenes

B. Dunlap, 1992 .

Do the new cluster sources also produce isomers

B. Dunlap, 1988 .

Electronic and magnetic properties of organometallic clusters: From the molecular to the metallic state

N. Rösch, G. Pacchioni, B. Dunlap, 1992 .

Orbital angular momentum eigenfunctions for fast and numerically stable evaluations of closed-form pseudopotential matrix elements.

B. Dunlap, N. W. Chan, A. Hu, 2017, The Journal of chemical physics.

The role of cluster ion structure in reactivity and collision‐induced dissociation: Application to cobalt/oxygen cluster ions in the gas phase

B. Dunlap, R. B. Freas, J. Campana, 1987 .

Sb@Ni12@Sb20-/+ and Sb@Pd12@Sb20n Cluster Anions, Where n = +1, -1, -3, -4: Multi-Oxidation-State Clusters of Interpenetrating Platonic Solids.

P. Zavalij, Melanie Moses-DeBusk, B. Eichhorn, 2017, Journal of the American Chemical Society.

Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models

M. Pederson, B. Dunlap, T. Baruah, 2007, cond-mat/0701466.

On the optimal value of α for the Hartree–Fock–Slater method

B. Dunlap, R. Zope, 2004, cond-mat/0409394.

Constraints on Small Fullerene Helices

B. Dunlap, 1994 .

The limitations of Slater's element-dependent exchange functional from analytic density-functional theory.

B. Dunlap, R. Zope, 2005, The Journal of chemical physics.

Are hemispherical caps of boron–nitride nanotubes possible?

B. Dunlap, R. Zope, 2004, physics/0402103.

Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules

B. Dunlap, R. Zope, 2006, cond-mat/0610060.

Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride

B. Dunlap, R. Zope, 2005, cond-mat/0505675.

Slater's exchange paramters for analytic and variational xalpha calculations

B. Dunlap, R. Zope, 2004, cond-mat/0410129.

Quantum Chemical Molecular Dynamics

B. Dunlap, 1998 .

Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model

B. Dunlap, R. Zope, 2005, cond-mat/0503447.

Interactions between fullerene (C60) and endohedral alkali atoms

B. Dunlap, P. Schmidt, J. Ballester, 1992 .

Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes

B. Dunlap, R. Zope, 2006, cond-mat/0603225.

Thermodynamic and kinetic stabilities of CO2 oligomers.

A. Snow, B. Dunlap, I. Schweigert, 2013, The Journal of chemical physics.

Ion molecule reactions of carbon cluster ions with D2 and O2

B. Dunlap, A. O’Keefe, S. Mcelvany, 1987 .

Virtual Symmetric Charge Transfer Superconducting Pairing Excitations in C60

J. Mintmire, C. T. White, D. Brenner, 1992 .

Relative Energetics of C 44 Fullerene Isomers

D. Robertson, J. Mintmire, C. T. White, 1992 .

Photoelectron Spectra of C 60 H 36 and C 60 H 60

D. Robertson, J. Mintmire, C. T. White, 1992 .

Symmetry and High Magnetic Moment Clusters

B. Dunlap, 1990 .

On the gaussian-type orbitals approach to local density functional theory

N. Rösch, B. Dunlap, 1989 .

Highly Localized Excitons in Sodium Halides: A Linear Combination of Gaussian-Type Orbitals X Model Cluster Study

B. Dunlap, E. Bertel, P. Knappe, 1988 .

Theoretical infrared, Raman, and optical spectra of the B{sub 36}N{sub 36} cage

M. Pederson, B. Dunlap, T. Baruah, 2005, physics/0501094.

Boron fullerenes: From B80 to hole doped boron sheets

K. Lau, M. Pederson, B. Dunlap, 2009 .

The role of alternative geometries in alkali–halide clusters

B. Dunlap, 1986 .

Local Density Functional Electronic Structures of Three Stable Icosahedral Fullerenes

J. Mintmire, C. T. White, D. Brenner, 1991 .

Symmetry and ferromagnetic clusters

B. Dunlap, 1991 .

Degenerate density perturbation theory

B. Dunlap, Mark C. Palenik, 2016, 1607.05711.

On the applicability of LCAO‐Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

J. Connolly, B. Dunlap, J. Sabin, 2009 .

Coupling between the nickel-carbon and carbon-oxygen stretch motion in NiCO

B. Dunlap, P. Antoniewicz, H. L. Yu, 1982 .

A semiempirical Xα calculation of the KVV Auger line shape of O2

D. Ramaker, B. Dunlap, P. Mills, 1981 .

Symmetric Isomers of Hydrofullerene C60H36

D. Brenner, B. Dunlap, G. W. Schriver, 1994 .

Surface analysis: x-ray photoelectron spectroscopy, Auger electron spectroscopy and secondary ion mass spectrometry

Brett I. Dunlap, Richard J. Colton, R. Colton, 1982 .

Slater's Exchange Parameters α for Analytic and Variational Xα Calculations.

B. Dunlap, R. Zope, 2005, Journal of chemical theory and computation.

Limits of chemical effects on cold fusion

J. Mintmire, C. T. White, D. Brenner, 1990 .

Paramagnetism of high nuclearity metal cluster compounds as derived from local density functional calculations

N. Rösch, G. Pacchioni, B. Dunlap, 1991 .

Regularities and irregularities in SIMS/FAB spectra of alkali halides analyzed via the bond-breaking model

R. Bateman, B. Dunlap, B. Green, 1983 .

Chemical forces associated with deuterium confinement in palladium. Technical report No. 3, 1 December 1988-28 August 1989

J. Mintmire, D. Brenner, B. Dunlap, 1989 .

On some approximations in applications of Xα theory

John R. Sabin, John W. D. Connolly, J. Connolly, 1979 .

Symmetry and Degeneracy in Xα and Density Functional Theory

B. Dunlap, 2007 .

Molecular dynamics simulation of yttria-stabilized zirconia (YSZ) crystalline and amorphous solids

K. Lau, B. Dunlap, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Kinetic Monte Carlo Simulation of AC Impedance on the Cathode Side of a Solid Oxide Fuel Cell

Kah Chun Lau, Brett I. Dunlap, C. Heath Turner, 2010 .

Atomistic Modeling of Solid Oxide Fuel Cells

K. Lau, B. Dunlap, W. An, 2010 .

Surface plasmon relaxation energies for CO adsorbed on jellium

J. W. Gadzuk, B. Dunlap, 1980 .

Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids

K. Lau, B. Dunlap, 2009, Journal of physics. Condensed matter : an Institute of Physics journal.

Effect of cluster surface energies on secondary-ion--intensity distributions from ionic crystals

R. Colton, B. Dunlap, J. Campana, 1981 .

The magic number nine‐atom alkali halide cluster ion. Is the nine‐atom planar structure the most stable?

B. Dunlap, J. Campana, 1986 .

The photodissociation of ClCN: A theoretical determination of the rotational state distribution of the CN fragment

B. Dunlap, B. A. Waite, 1986 .

On the bond breaking model of polyatomic ion emission in secondary ion mass spectrometry

B. Dunlap, 1982 .

Classical model studies of dissociation following linear to bent triatomic photoexcitation

H. Helvajian, B. Dunlap, B. A. Waite, 1984 .

Secondary ion mass spectrometry (SIMS) of metal halides. IV. The envelopes of secondary cluster ion distributions

B. Dunlap, J. Campana, 1984 .

Geometric and electronic structures of C60H60, C60F60, and C60H36

Donald W. Brenner, Brett I. Dunlap, John W. Mintmire, 1991 .

Shattering dissociation in high-energy molecular collisions between nitrate esters.

B. Dunlap, I. Schweigert, 2011, The Journal of chemical physics.

The σ* absorption peak at the oxygen 1s edge of O2: Exchange splitting, ultrafast dissociation, and atomiclike Auger spectra

B. Dunlap, P. Kuiper, 1994 .

Symmetry in Low-Energy-Polarized-Electron Diffraction

R. Celotta, D. Pierce, Gwo-Ching Wang, 1979 .

Alkali metal oxides: Occupied, unoccupied and excited states

N. Rösch, V. Dose, F. Netzer, 1988 .

The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems

N. Rösch, B. Dunlap, 1990 .

The role of electrodynamic interactions on energy loss intensities of adsorbed molecules

B. Dunlap, P. Antoniewicz, 1982 .

Symmetry properties of spin-polarized leed

B. Dunlap, 1980 .

Symmetry of the Au (110) surface reconstruction studied by spin‐polarized low‐energy electron diffraction

B. Dunlap, B. Reihl, 1980 .

Proton transport through hydrated chitosan‐based polymer membranes under electric fields

Brett I. Dunlap, B. Dunlap, Sean A. Fischer, 2017 .

Xα,Cr2, and the symmetry dilemma

B. Dunlap, 1983 .

Variational fitting methods for electronic structure calculations

Notker Rösch, Brett I. Dunlap, N. Rösch, 2010 .

Interpretation of the Nitrogen KVV Auger Lineshape from Alkali Metal Nitrates.

J. Murday, D. Ramaker, B. Dunlap, 1982 .

Carbon KVV Auger line shapes of graphite and stage-one cesium and lithium intercalated graphite

J. Murday, P. Oelhafen, B. Dunlap, 1981 .

An extended basis set lcao xα treatment of NiH and Ni2

B. Dunlap, H. L. Yu, 1980 .

Applications of the LCGTO-Xα Method to Transition Metal Carbonyls

N. Rösch, B. Dunlap, H. Jörg, 1986 .

ACCURATE DENSITY FUNCTIONAL CALCULATIONS ON LARGE SYSTEMS

B. Dunlap, 1996 .

Jahn-Teller effect in density-functional theory

B. Dunlap, D. Gunlycke, Mark C. Palenik, 2019, Physical Review A.

Secondary ion mass spectrometry of metal salts: Polyatomic ion emission

R. Colton, B. Dunlap, J. Campana, 1983 .

Theory for New Carbon-Based Materials

D. Robertson, J. Mintmire, C. T. White, 1992 .

OCTAHEDRAL C48 AND UNIFORM STRAIN

B. Dunlap, R. Taylor, 1994 .

Endohedral vibrations of sodium(1+) in fullerene (C60)

C. T. White, B. Dunlap, P. Schmidt, 1991 .

Bonding in endohedral metal-fullerene complexes : f-orbital covalency in Ce@C28

N. Rösch, B. Dunlap, O. Häberlen, 1993 .

Density Functional Calculations on Special Clusters

B. Dunlap, 1996 .

Robust and variational fitting

Brett I. Dunlap, B. Dunlap, 2000 .

Arè endohedral metal(IV)C28 compounds hypervalent

N. Rösch, B. Dunlap, O. Häberlen, 1992 .

Asymmetric localization of titanium in carbon molecule (C28)

B. Dunlap, O. Haeberlen, N. Roesch, 1992 .

Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculations

J. Mintmire, B. Dunlap, 1982 .

Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics

N. Rösch, B. Dunlap, J. Sabin, 1985 .

Special C 44 Isomers

D. Robertson, J. Mintmire, C. T. White, 1994 .

Symmetry and density-functional exchange and correlation

B. Dunlap, 1995 .

Symmetry and local potential methods

B. Dunlap, 1991 .

Symmetry and spin density functional theory

B. Dunlap, 1988 .

Electronic structure and molecular dynamics of breaking the RO-NO2 bond.

B. Dunlap, I. Schweigert, 2009, The Journal of chemical physics.

Lcao‐Xα calculations of rotational energy barriers—prototypes of chemical reactions

Brett I. Dunlap, B. Dunlap, M. Cook, 1986 .

Characterization of cluster ions produced by the sputtering or direct laser vaporization of group 13 metal (Al, Ga, and In) oxides

B. Dunlap, F. L. King, D. C. Parent, 1991 .

B. Dunlap, Sean A. Fischer, D. Gunlycke, 2018, Chemical science.

Electronic Structure of Fullerene Tubules

D. Robertson, J. Mintmire, C. T. White, 1992 .

Chapter 5 Quantum-chemical dynamics with the slater-roothaan method

B. Dunlap, 2003 .

Direct quantum chemical integral evaluation

B. Dunlap, 2001 .

Fitting the Coulomb potential variationally in Xα molecular calculations

Brett I. Dunlap, B. Dunlap, 1983 .

Experimental and theoretical comparison of Al27,Li7 , and C13 magic-angle-spinning NMR spectra for metal-atom clusters with rotational symmetry in their unit cells

P. Zavalij, B. Eichhorn, B. Dunlap, 2020 .

Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from densit

C. Turner, B. Dunlap, W. An, 2011 .

Dipole moments from atomic-number-dependent potentials in analytic density-functional theory.

S. Karna, B. Dunlap, R. Zope, 2006, The Journal of chemical physics.

Robust and variational fitting: Removing the four-center integrals from center stage in quantum chemistry

B. Dunlap, B. I. Dunlap, 2000 .

Geometry optimization using local-density functional methods: Numerical aspects

Brett I. Dunlap, R. S. Jones, John W. Mintmire, 1988 .

A comment on ‘‘Numerical Hartree–Fock–Slater calculations on diatomic molecules’’ by A. D. Becke

B. Dunlap, 1983 .

Self-consistent, constrained linear-combination-of-atomic-potentials approach to quantum mechanics.

B. Dunlap, I. Schweigert, 2011, The Journal of chemical physics.

Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

J. Mintmire, C. T. White, D. Brenner, 1990 .

Local-density-functional study of the fullerenes, graphene and graphite

J. Boettger, B. Dunlap, B I Dunlap, 1996 .

Optical excitation energies, Stokes shift, and spin-splitting of C24H72Si14.

M. Pederson, B. Dunlap, T. Baruah, 2010, The Journal of chemical physics.

Molecular-Dynamics Simulations of C 60 /He Collisions

J. Mintmire, C. T. White, D. Brenner, 1992 .

Some approximations in applications of X. cap alpha. theory

J. Connolly, B. Dunlap, J. Sabin, 1979 .

Angular momentum in solid-harmonic-Gaussian integral evaluation

B. Dunlap, 2003 .

Designing Fullerene Materials with Heptagonal and Pentagonal Defects

Brett I. Dunlap, B. Dunlap, 1996 .

Fractional occupation numbers and density functional energy gradients within the linear combination of Gaussian-type orbitals approach

R. W. Warren, Brett I. Dunlap, R. Warren, 1996 .

Optimization of analytic density functionals by parallel genetic algorithm

Matthew A. Thompson, Brett I. Dunlap, B. Dunlap, 2008 .

Asymmetric Localization of Titanium in C28.

B. Dunlap, O. Haeberlen, N. Roesch, 1993 .

Effect of screening on the carbonKVVAuger line shape of alkali-metal — intercalated graphite

J. Murday, D. Ramaker, B. Dunlap, 1982 .

Auger lineshapes of solid surfaces—Atomic, bandlike, or something else?

D. Ramaker, B. Dunlap, F. Hutson, 1981 .