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2019 journal article
Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions
INORGANIC CHEMISTRY, 58(18), 11854–11874.
2019 journal article
Prediction of many-electron wavefunctions using atomic potentials: Refinements and extensions to transition metals and large systems
JOURNAL OF CHEMICAL PHYSICS, 150(3).
2019 journal article
Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 21(38), 21541–21548.
2019 journal article
The Conceptual Dilemma of the One-Electron Picture in Describing the Uniaxial Magnetism at Linear Coordination Sites
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, (21), 2630–2634.
2017 journal article
Electron correlation by polarization of interacting densities
Journal of Chemical Physics, 146(6).
2017 journal article
Prediction of many-electron wavefunctions using atomic potentials
Journal of Chemical Physics, 146(19).
2016 journal article
Adsorption of copper on a gamma-alumina support
Surface Science, 651, 22–27.
2015 journal article
Electronic structure and spectra of (Cu2O)(n)-H2O complexes
Physical Chemistry Chemical Physics, 17(1), 428–433.
2014 journal article
CI and DFT Studies of the adsorption of the nerve agent sarin on surfaces
Journal of Physical Chemistry. C, 118(40), 23042–23048.
2013 journal article
Excitonic states in a ( Ti6O12)(3) nanotube
Journal of Chemical Physics, 138(5).
2013 conference paper
Ligand field splittings in core level transitions for transition metal (TM) oxides: Tanabe-Sugano diagrams and (TM) dangling bonds in vacated O-atom defects
Xxist international symposium on the jahn-teller effect 2012, 428.
2013 journal article
Reaction pathways for butanoic acid decarboxylation on the (111) surface of a Pd nanoparticle
Surface Science, 607, 130–137.
2011 journal article
Configuration interaction study of the ground and excited states of TiO2 ring structures
Journal of Chemical Physics, 134(11).
2011 journal article
Generation of highly N-type titanium oxide using plasma fluorine insertion
Nano Letters, 11(2), 751–756.
2011 journal article
Non-crystalline SiO(2): processing induced pre-existing defects associated with vacated O-atom intrinsic bonding sites
Journal of Optoelectronics and Advanced Materials, 13(11-12), 1359–1363.
2011 conference paper
O-vacancies in transition metal (TM) oxides: Coordination and local site symmetry of transition and negative ion states in TM(2)O(3) and TMO(2) oxides
Microelectronic Engineering, 88(7), 1471–1474.
2011 conference paper
Remote plasma-deposited GeO(2) with quartz-like Ge- and O-local bonding: Band-edge state and O-vacancy comparisons with SiO(2)
Microelectronic Engineering, 88(7), 1537–1540.
2011 journal article
Silver as an electron source for photodissociation of hydronium
Journal of Chemical Physics, 135(20).
2011 journal article
Spectroscopic detection of medium range order in device quality hydrogenated amorphous silicon, a-Si(H)
Journal of Optoelectronics and Advanced Materials, 13(11-12), 1586–1589.
2011 journal article
Theoretical study of the molecular and electronic structures of TiO4H4, Ti2O7H6, and Ti2O6H4
Journal of Physical Chemistry. C, 115(5), 1635–1642.
2010 journal article
Dissociation of water on a palladium nanoparticle
International Journal of Quantum Chemistry, 110(15), 3072–3079.
2010 journal article
Improving limits of detection for B-type natriuretic peptide using PC-IDMS: An application of the ALiPHAT strategy
Analyst [London], 135(1), 36–41.
2009 journal article
Evaluation of the ALiPHAT method for PC-IDMS and correlation of limits-of-detection with nonpolar surface area
Journal of the American Society for Mass Spectrometry, 20(11), 2006–2012.
2009 conference paper
Photoemission into water adsorbed on metals: Probing dissociative electron transfer using theory
International Journal of Quantum Chemistry, 109(15), 3541–3551.
2009 journal article
Photoinduced dissociation of water adsorbed on a Ag cluster
Journal of Molecular Structure, 903(1-3), 28–33.
2008 journal article
Chemical bonding and graded interfacial transition regions at transition metal, Hf(Zr),/high-k gate dielectric, Hf(Zr)O-2, interfaces
Thin Solid Films, 517(1), 343–345.
2008 journal article
Photoinduced dissociation of water and transport of hydrogen between silver clusters
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 112(28), 6358–6363.
2008 journal article
Suppression of Ge-O and Ge-N bonding at Ge-HfO2 and Ge-TiO2 interfaces by deposition onto plasma-nitrided passivated Ge substrates: Integration issues Ge gate stacks into advanced devices
Microelectronics Reliability, 48(3), 364–369.
2008 journal article
Theoretical treatment of excited electronic states of adsorbates on metals: Electron attachment to CO2 adsorbed on K-modified Pt(111)
Surface Science, 602(4), 834–842.
2007 journal article
Metal gate electrodes for devices with high-k gate dielectrics: Zr/ZrO2 and Hf/HfO2 intrinsic interfacial transition regions
Microelectronic Engineering, 84(9-10), 2259–2262.
2007 journal article
Metal gate electrodes: Theoretical studies of Zr/ZrO2 and Hf/HfO2 interfaces
Surface Science, 601(18), 4138–4143.
2007 journal article
Theoretical study of the photoinduced C-H bond cleavage in formaldehyde adsorbed on the Ag(111) surface
Journal of Physical Chemistry. C, 111(27), 9914–9918.
2007 journal article
Theoretical treatment of excited electronic states of adsorbates on metals: Electron attachment to CO2 adsorbed on Pt(111)
Surface Science, 601(18), 3755–3759.
2006 journal article
CO adsorption on Ag(100) and Ag/MgO(100)
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(23), 11272–11276.
2006 journal article
Trends in adsorption of open-shell atoms and small molecular fragments on the Ag(111) surface
Surface Science, 600(23), 5104–5113.
2006 journal article
Weak hydrogen bonding can initiate alkane C-H bond activation in acidic zeolites
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(42), 20762–20764.
2005 journal article
Adsorption of O, H, OH, and H2O on Ag(100)
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 109(18), 8852–8856.
2005 journal article
Conduction band-edge d-states in high-k dielectrics due to Jahn-Teller term splittings
Thin Solid Films, 486(02-Jan), 129–135.
2005 journal article
Conduction band-edge states associated with the removal of d-state degeneracies by the Jahn-Teller effect
IEEE Transactions on Device and Materials Reliability, 5(1), 65–83.
2005 journal article
Final state effects in VUV and soft X-ray absorption spectra of transition metal oxides and silicate alloys: comparisons between experiment and ab initio calculations
Journal of Electron Spectroscopy and Related Phenomena, 144, 917–919.
2005 journal article
Interaction of S, SH and H2S with Ag(100)
Surface Science, 588(03-Jan), 83–91.
2005 journal article
Intrinsic band edge traps in nano-crystalline HfO2 gate dielectrics
Microelectronic Engineering, 80, 110–113.
2005 journal article
Studies of the coupling of final d*-states in mixed Hf and Ti oxides (HfO2)(x)(TiOx)(1-x) and other complex oxides
Journal of Electron Spectroscopy and Related Phenomena, 144, 913–916.
2005 journal article
Theoretical study of the CH2+O photodissociation of formaldehyde adsorbed on the Ag(111) surface
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 109(38), 18070–18080.
2004 journal article
Ab initio theory calculations of the electronic structure of nc-AS(2)S(3) and GeS2: an intrinsic mechanism for reversible photo-darkening
Journal of Non-Crystalline Solids, 338-40(Jun 15 2004), 543–547.
2004 journal article
Local atomic structure and infrared effective charges in tetrahedrally-bonded glasses from ab initio theory electronic structure calculations
Journal of Non-Crystalline Solids, 338-40(Jun 15 2004), 155–158.
2004 journal article
Separate and independent control of interfacial band alignments and dielectric constants in transition metal rare earth complex oxides
Microelectronic Engineering, 72(04-Jan), 288–293.
2004 journal article
Spectroscopic studies of the electrical structure of transition metal and rare earth complex oxides
Physica. E, Low-Dimensional Systems & Nanostructures, 21(04-Feb), 712–716.
2003 journal article
A new approach for calculating the electronic structure and vibrational properties of non-crystalline solids: Effective charges for infrared-active normal mode vibrations in oxide and chalcogenide materials
Journal of Non-Crystalline Solids, 326(2003 Oct 1), 14-.
2003 journal article
Band offset energies in zirconium silicate Si alloys
Applied Surface Science, 216(04-Jan), 215–222.
2003 journal article
Configuration interaction study of the excited states of CO adsorbed on a Pt-97 cluster
Chemical Physics, 291(1), 115–124.
2003 journal article
Contributions to the infrared effective charges of oxides and chalcogenides from equilibrium charge and dynamic charge redistribution during normal mode motions
Applied Surface Science, 212(2003 May 15), 839–843.
2003 journal article
Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices
Applied Surface Science, 212(2003 May 15), 563–569.
2003 journal article
Localized orbital interactions: d-electron exchange and correlation
International Journal of Quantum Chemistry, 95(6), 758–767.
2002 journal article
A molecular orbital model for the electronic structure of transition metal atoms in silcate and aluminate alloys
Applied Surface Science, 190(1-4), 48–55.
2002 journal article
A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys
Solid-State Electronics, 46(11), 1687–1697.
2002 journal article
Bounds on electrostatic interactions
International Journal of Quantum Chemistry, 90(1), 177–182.
2002 journal article
Electronic structure of SiO2: Charge redistribution contributions to the dynamic dipoles/effective charges of the infrared active normal modes
Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 20(4), 1710–1719.
2002 journal article
Electronic structure of high-k transition metal oxides and their silicate and aluminate alloys
Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 20(4), 1739–1747.
2002 journal article
Photoinduced dissociation of methylnitrite on Ag(111)
Surface Science, 516(3), 254–264.
2002 journal article
Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems
Journal of Computational Chemistry, 23(10), 943–949.
2001 journal article
A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys
Microelectronic Engineering, 59(1-4), 329–334.
2001 journal article
Electron attachment to ethyl adsorbed on platinum
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 105(18), 4026–4030.
2001 journal article
Electronic structure of noncrystalline transition metal silicate and aluminate alloys
Applied Physics Letters, 79(12), 1775–1777.
2001 journal article
Excited electronic states of CO adsorbed on platinum
Chemical Physics, 265(1), 1–11.
2001 journal article
Photoinduced electron attachment to N-2 adsorbed on platinum
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 105(29), 7091–7095.
1999 journal article
Adsorption energetics of NO and CO on Pt(111)
Journal of Cluster Science, 10(4), 581–590.
1999 journal article
Reaction and adsorption energetics of CN+O -> OCN on nickel
Journal of Molecular Structure [Including Theochem], 458(1-2), 131–142.
1999 chapter
Theoretical studies of ethyl to ethylene conversion on nickel and platinum
In Transition state modeling for catalysis: developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998. Edited by Donald G. Truhlar and Keiji Morokuma. (pp. 274–285).
1999 journal article
Theoretical studies of surface reactions on metals. I. Ethyl to ethylene conversion on Ni(100). II. Photodissociation of methane on platinum
Catalysis Today, 50(3-4), 603–612.
1999 journal article
Theoretical studies of surface reactions on metals: I. Ethyl to ethylene conversion on platinum; II. Photodissociation of methane on platinum
Journal of Vacuum Science & Technology. A, Vacuum, Surfaces, and Films, 17(4), 1710–1716.
1998 journal article
Chemisorption of OCN on Ni(100) - an ab initio study
Surface Science, 401(3), 312–321.
1997 journal article
Adsorption of SH and OH and coadsorption of S, O and H on Ni(111)
Surface Science, 370(2-3), 136–154.
1997 journal article
Coadsorption of CO and CH3O on Ni (100)
Surface Science, 375(1997), 268–280.
1997 journal article
Energetics of adsorption and coadsorption of CN and O on Ni(100)
Journal of Chemical Physics, 107(20), 8518–8524.
1997 journal article
Energetics of hydroxyl and influence of coadsorbed oxygen on metal surfaces
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 101(20), 4090–4096.
1997 journal article
Hydrogen atom participation in metastable defect formation at Si-SiO(2) interfaces
Applied Surface Science, 117(1997 June), 192–197.
1997 journal article
Photodissociation of methane on platinum
Chemical Physics, 225(1-3), 189–195.
1997 journal article
The role of hydrogen atoms in metastable defect formation at Si-SiO2 interfaces and in hydrogenated amorphous Si (a-Si:H)
Physica Status Solidi. A, Applications and Materials Science, 159(1997), 5–10.