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List of works by Brett I. Dunlap

A single-center expansion for H2+ wavefunctions

scientific article published in January 1975

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

scientific article published on 31 May 2005

Alkali metal oxides: Occupied, unoccupied and excited states

article published in 1988

Alkali-metal oxides. II. Unoccupied and excited states

scientific article published on 01 March 1989

Alternative perspective on density-functional perturbation theory

scientific article published on 26 December 2007

Analytic and Variational Xα in the Slater−Roothaan Method

scientific article published on 31 October 2003

Angular momentum in molecular quantum mechanical integral evaluation

scientific article published in January 2005

Angular momentum in solid-harmonic-Gaussian integral evaluation

scientific article published on 15 January 2003

Are fullerene tubules metallic?

scientific article

Are hemispherical caps of boron–nitride nanotubes possible?

scientific article published in March 2004

Arè endohedral metal(IV)C28 compounds hypervalent?

scientific article published in December 1992

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

scientific article published on 3 December 2008

Atomistic Modeling of Solid Oxide Fuel Cells

scientific article published in 2010

Attachment of two electrons to C60F48: Coulomb barriers in doubly charged anions

scientific article published on 01 November 1994

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

scientific article published in March 1981

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

scientific article published in March 1985

Bonding in Endohedral Metal-Fullerene Complexes: f-Orbital Covalency in Ce@C 28

scientific article published in January 1993

Boron fullerenes: From B 80 to hole doped boron sheets

scientific article published on 17 April 2009

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

scientific article published on 15 October 1981

Catalytic activity of bimetallic nickel alloys for solid-oxide fuel cell anode reactions from density-functional theory

scientific article published in May 2011

Cation coordination and interstitial oxygen occupancy in co-doped zirconia from first principles

scientific article published in October 2012

Chemical forces associated with deuterium confinement in palladium

scientific article published in June 1989

Chip Scale Module Package for WLAN Module Application

scientific article published in 2007

Classical model studies of dissociation following linear to bent triatomic photoexcitation

scientific article published in October 1984

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

scientific article published in 2007

Connecting carbon tubules

scientific article published on 01 July 1992

Constraints on small graphitic helices

scientific article published on 01 September 1994

Correlated dynamics in aqueous proton diffusion

article

Corrigendum: Proton transport through hydrated chitosan-based polymer membranes under electric fields

scientific article published on 5 February 2018

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

scientific article published in January 1982

Degenerate density perturbation theory

scientific article published on 6 September 2016

Density perturbation theory

scientific article published in July 2015

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

scientific article published on 01 December 2006

Dissociative adsorption and associative desorption of H2 on a flat surface

scientific article published in 1991

Do the new cluster sources also produce isomers?

scientific article published on 12 March 1988

Dopant Clustering and Correlated Oxygen Migration in Conditionally Stabilized Zirconia Electrolytes

scientific article published in April 2015

Effect of Cluster Surface Energies on Secondary-Ion-Intensity Distributions from Ionic Crystals

scientific article published on 12 October 1981

Effect of screening on the carbon KVV Auger line shape of alkali-metal — intercalated graphite

scientific article published on 15 May 1982

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

scientific article published in December 2013

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

scientific article published in May 2006

Electrical characterization of wafer level fan-out (WLFO) using film substrate for low cost millimeter wave application

scientific article published in 2010

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

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

scientific article published in June 2009

Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride

scientific article published on 18 July 2005

Electronic structure of highly fluorinated C60

scientific article published on 01 January 1993

Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages

scientific article published in August 2004

Energetics and fullerene fractionation

scientific article published on 01 February 1993

Explicit treatment of correlation within density-functional theories that use the kinetic-energy operator

scientific article published in May 1984

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

scientific article published in January 1982

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

Geometry optimization using local-density functional methods: Numerical aspects

scientific article published on 12 March 1988

Giant magnetic moments in 4d clusters

scientific article published on 01 May 1993

Group-IV covalent clusters: Si45 and C44 versus Si44 and C45

scientific article published on 01 August 1991

Highly localised excitons in sodium halides: a linear combination of Gaussian-type orbitals Xαmodel cluster study

Interpreting the near edges of O2 and O2- in alkali-metal superoxides

scientific article published on 01 October 1991

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

scientific article published in 2010

Kinetic Monte Carlo simulation of O 2 - incorporation in the yttria stabilized zirconia (YSZ) fuel cell

scientific article published in March 2009

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

scientific article published in July 2010

Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids

scientific article published on 05 March 2009

Lcao-X? calculations of rotational energy barriers?prototypes of chemical reactions

scientific article published in April 1986

Limits of chemical effects on cold fusion

scientific article published in September 1990

Linear combination of Gaussian-type orbitals-local-density-functional cluster studies of D-D interactions in titanium and palladium

scientific article published on 01 May 1990

Local-density-functional calculation of photoelectron spectra of fullerenes

scientific article published on 01 June 1991

Local-density-functional total energy gradients in the linear combination of Gaussian-type orbitals method

scientific article published on 01 December 1990

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

scientific article published on 05 January 2011

Non-muffin-tin effects in the Xα treatment of Ne2

scientific article published in April 1978

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

scientific article published on 18 June 2009

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

scientific article published in September 1982

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

scientific article published in December 2004

On the splitting of the CO 1π level in the chemisorption system CO/Ni(111): substrate or lateral interaction?

scholarly article

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

scientific article published on 01 July 2010

Optimization of analytic density functionals by parallel genetic algorithm

scientific article published in September 2008

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

scientific article

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

scholarly article

Radial vibrations of a sodium ion inside icosahedral C60

scientific article published on 01 June 1992

Rate of self-consistent-field convergence in the X α method

scientific article published in May 1982

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

scientific article published in April 1983

Relating carbon tubules

scientific article published on 01 February 1994

Robust and variational fitting

scientific article published in 2000

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

scientific article published in September 2000

Robust variational fitting: Gáspár's variational exchange can accurately be treated analytically

scientific article published in April 2000

SO(2, 1) and the Hulthén Potential

scientific article published in October 1972

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

scientific article

Second derivatives of the local-density-functional total energy when the local potential is fitted

scientific article published on 01 January 1992

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

scientific article published in April 1984

Secondary ion mass spectrometry of metal salts: Polyatomic ion emission

scientific article published in January 1983

Self-Consistent-Field Electrochemistry

scientific article published on 25 April 2011

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

scientific article published on 01 January 2011

Shattering dissociation in high-energy molecular collisions between nitrate esters

scientific article published on 01 September 2011

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

scientific article published on 01 November 2005

Smooth scaling of valence electronic properties in fullerenes: From one carbon atom, to C60, to graphene

Static dielectric response of icosahedral fullerenes from C 60 to C 2160 characterized by an all-electron density functional theory

scientific article published on 27 March 2008

Surface plasmon relaxation energies for CO adsorbed on jellium

scientific article published in April 1980

Symmetry and cluster magnetism

scientific article published on 01 May 1990

Symmetry and density-functional exchange and correlation

scientific article published in 1995

Symmetry and ferromagnetic clusters

scientific article published in March 1991

Symmetry and spin density functional theory

scientific article published in September 1988

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

scientific article published on 15 November 1980

Symmetry properties of spin-polarized leed

scientific article published in July 1980

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

scientific article published in 1990

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

scientific article published on 01 January 2006

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

scientific article published in April 1986

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

scientific article published in January 1982

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

scholarly article

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

scientific article published on 17 February 2005

Thermodynamic and kinetic stabilities of CO2 oligomers.

scientific article published on April 2013

Three-center Gaussian-type-orbital integral evaluation using solid spherical harmonics

scientific article published on 01 August 1990

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn–Sham potential basis sets

scientific article published in September 2013

Variational Fit to the Nonlocal Electron-Electron Exchange Potential: Is an Accurate N 3 Hartree-Fock Method Possible?

scientific article published on 15 August 1983

Variational fitting methods for electronic structure calculations

scientific article published on 10 November 2010

Variational, V-representable, and variable-occupation-number perturbation theories

scientific article published in December 2008

Variationally fitting the total electron-electron interaction

scientific article published on 31 May 2016

X α , Cr 2 , and the symmetry dilemma

scientific article published in April 1983

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