Lista de obras - Brett I. Dunlap - Dominio Público Uruguay

A single-center expansion for H2+ wavefunctions

artículo científico publicado en 1975

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

artículo científico publicado en 2005

Alkali metal oxides: Occupied, unoccupied and excited states

article published in 1988

Alkali-metal oxides. II. Unoccupied and excited states

artículo científico publicado en 1989

Alternative perspective on density-functional perturbation theory

artículo científico publicado en 2007

Analytic and Variational Xα in the Slater−Roothaan Method

artículo científico publicado en 2003

Angular momentum in molecular quantum mechanical integral evaluation

artículo científico publicado en 2005

Angular momentum in solid-harmonic-Gaussian integral evaluation

artículo científico publicado en 2003

Are fullerene tubules metallic?

artículo científico publicado en 1992

Are hemispherical caps of boron–nitride nanotubes possible?

artículo científico publicado en 2004

Arè endohedral metal(IV)C28 compounds hypervalent?

artículo científico publicado en 1992

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

artículo científico publicado en 2008

Atomistic Modeling of Solid Oxide Fuel Cells

artículo científico publicado en 2010

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

artículo científico publicado en 1994

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

artículo científico publicado en 1981

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

artículo científico publicado en 1985

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

artículo científico publicado en 1993

Boron fullerenes: From B 80 to hole doped boron sheets

artículo científico publicado en 2009

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

artículo científico publicado en 1981

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

artículo científico publicado en 2011

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

artículo científico publicado en 2012

Chemical forces associated with deuterium confinement in palladium

artículo científico publicado en 1989

Chip Scale Module Package for WLAN Module Application

artículo científico publicado en 2007

Classical model studies of dissociation following linear to bent triatomic photoexcitation

artículo científico publicado en 1984

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

artículo científico publicado en 2007

Connecting carbon tubules

scientific article published on 01 July 1992

Constraints on small graphitic helices

artículo científico publicado en 1994

Correlated dynamics in aqueous proton diffusion

article

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

artículo científico publicado en 2018

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

artículo científico publicado en 1982

Degenerate density perturbation theory

artículo científico publicado en 2016

Density perturbation theory

artículo científico publicado en 2015

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

artículo científico publicado en 2006

Dissociative adsorption and associative desorption of H2 on a flat surface

artículo científico publicado en 1991

Do the new cluster sources also produce isomers?

artículo científico publicado en 1988

Dopant Clustering and Correlated Oxygen Migration in Conditionally Stabilized Zirconia Electrolytes

artículo científico publicado en 2015

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

artículo científico publicado en 1981

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

artículo científico publicado en 1982

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

artículo científico publicado en 2013

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

artículo científico publicado en 2006

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

artículo científico publicado en 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.

artículo científico publicado en 2009

Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride

artículo científico publicado en 2005

Electronic structure of highly fluorinated C60

artículo científico publicado en 1993

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

artículo científico publicado en 2004

Energetics and fullerene fractionation

artículo científico publicado en 1993

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

artículo científico publicado en 1984

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

artículo científico publicado en 1982

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

Geometry optimization using local-density functional methods: Numerical aspects

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 1986

Limits of chemical effects on cold fusion

artículo científico publicado en 1990

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

artículo científico publicado en 1990

Local-density-functional calculation of photoelectron spectra of fullerenes

artículo científico publicado en 1991

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

artículo científico publicado en 1990

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

artículo científico publicado en 2011

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

artículo científico publicado en 1978

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

artículo científico publicado en 2009

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

artículo científico publicado en 1982

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

artículo científico publicado en 2004

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

artículo científico publicado en 1989

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

artículo científico publicado en 2010

Optimization of analytic density functionals by parallel genetic algorithm

artículo científico publicado en 2008

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

Radial vibrations of a sodium ion inside icosahedral C60

artículo científico publicado en 1992

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

artículo científico publicado en 1982

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

artículo científico publicado en 1983

Relating carbon tubules

artículo científico publicado en 1994

Robust and variational fitting

artículo científico publicado en 2000

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

artículo científico publicado en 2000

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

artículo científico publicado en 2000

SO(2, 1) and the Hulthén Potential

artículo científico publicado en 1972

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

artículo científico publicado en 2016

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

artículo científico publicado en 1984

Secondary ion mass spectrometry of metal salts: Polyatomic ion emission

artículo científico publicado en 1983

Self-Consistent-Field Electrochemistry

artículo científico publicado en 2011

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2008

Surface plasmon relaxation energies for CO adsorbed on jellium

artículo científico publicado en 1980

Symmetry and cluster magnetism

scientific article published on 01 May 1990

Symmetry and density-functional exchange and correlation

artículo científico publicado en 1995

Symmetry and ferromagnetic clusters

artículo científico publicado en 1991

Symmetry and spin density functional theory

artículo científico publicado en 1988

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

artículo científico publicado en 1980

Symmetry properties of spin-polarized leed

artículo científico publicado en 1980

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

artículo científico publicado en 1990

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

artículo científico publicado en 2006

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

artículo científico publicado en 1986

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

artículo científico publicado en 1982

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

artículo científico publicado en 1994

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

artículo científico publicado en 2005

Thermodynamic and kinetic stabilities of CO2 oligomers.

artículo científico publicado en 2013

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

artículo científico publicado en 1990

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

artículo científico publicado en 2013

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

artículo científico publicado en 1983

Variational fitting methods for electronic structure calculations

artículo científico publicado en 2010

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

artículo científico publicado en 2008

Variationally fitting the total electron-electron interaction

artículo científico publicado en 2016

X α , Cr 2 , and the symmetry dilemma

artículo científico publicado en 1983

Lista de obras de Brett I. Dunlap

A single-center expansion for H2+ wavefunctions

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

Alkali metal oxides: Occupied, unoccupied and excited states

Alkali-metal oxides. II. Unoccupied and excited states

Alternative perspective on density-functional perturbation theory

Analytic and Variational Xα in the Slater−Roothaan Method

Angular momentum in molecular quantum mechanical integral evaluation

Angular momentum in solid-harmonic-Gaussian integral evaluation

Are fullerene tubules metallic?

Are hemispherical caps of boron–nitride nanotubes possible?

Arè endohedral metal(IV)C28 compounds hypervalent?

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

Atomistic Modeling of Solid Oxide Fuel Cells

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

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

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

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

Boron fullerenes: From B 80 to hole doped boron sheets

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

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

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

Chemical forces associated with deuterium confinement in palladium

Chip Scale Module Package for WLAN Module Application

Classical model studies of dissociation following linear to bent triatomic photoexcitation

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

Connecting carbon tubules

Constraints on small graphitic helices

Correlated dynamics in aqueous proton diffusion

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

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

Degenerate density perturbation theory

Density perturbation theory

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

Dissociative adsorption and associative desorption of H2 on a flat surface

Do the new cluster sources also produce isomers?

Dopant Clustering and Correlated Oxygen Migration in Conditionally Stabilized Zirconia Electrolytes

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

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

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

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

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

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.

Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride

Electronic structure of highly fluorinated C60

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

Energetics and fullerene fractionation

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

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

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

Geometry optimization using local-density functional methods: Numerical aspects

Giant magnetic moments in 4d clusters

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

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

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

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

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

Lattice dielectric and thermodynamic properties of yttria stabilized zirconia solids

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

Limits of chemical effects on cold fusion

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

Local-density-functional calculation of photoelectron spectra of fullerenes

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

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

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

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

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

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

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

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

Optimization of analytic density functionals by parallel genetic algorithm

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

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

Radial vibrations of a sodium ion inside icosahedral C60

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

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

Relating carbon tubules

Robust and variational fitting