Jerry Whitten

Works (79)

2019 journal article

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions

INORGANIC CHEMISTRY, 58(18), 11854–11874.

By: M. Whangbo, H. Xiang, H. Koo, E. Gordon & J. Whitten

Source: Web Of Science
Added: October 7, 2019

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).

By: J. Whitten

Source: NC State University Libraries
Added: February 11, 2019

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.

By: J. Whitten

Source: Web Of Science
Added: October 21, 2019

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.

By: H. Koo, E. Kasapbasi, J. Whitten & M. Whangbo

Source: Web Of Science
Added: July 1, 2019

2017 journal article

Electron correlation by polarization of interacting densities

Journal of Chemical Physics, 146(6).

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2017 journal article

Prediction of many-electron wavefunctions using atomic potentials

Journal of Chemical Physics, 146(19).

By: F. Nazari & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2016 journal article

Adsorption of copper on a gamma-alumina support

Surface Science, 651, 22–27.

By: B. Papas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2015 journal article

Electronic structure and spectra of (Cu2O)(n)-H2O complexes

Physical Chemistry Chemical Physics, 17(1), 428–433.

By: I. Petsalakis, G. Theodorakopoulos & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: B. Papas, I. Petsalakis, G. Theodorakopoulos & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2013 journal article

Excitonic states in a ( Ti6O12)(3) nanotube

Journal of Chemical Physics, 138(5).

By: B. Papas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, K. Wu, B. Pappas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2013 journal article

Reaction pathways for butanoic acid decarboxylation on the (111) surface of a Pd nanoparticle

Surface Science, 607, 130–137.

By: H. Lamb, L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2011 journal article

Configuration interaction study of the ground and excited states of TiO2 ring structures

Journal of Chemical Physics, 134(11).

By: T. Tsuchiya & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2011 journal article

Generation of highly N-type titanium oxide using plasma fluorine insertion

Nano Letters, 11(2), 751–756.

By: H. Seo, L. Baker, A. Hervier, J. Kim, J. Whitten & G. Somorjai

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, J. Kim, K. Wu, D. Zeller, B. Papas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, D. Zeller & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, D. Zeller, K. Wu & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2011 journal article

Silver as an electron source for photodissociation of hydronium

Journal of Chemical Physics, 135(20).

By: B. Papas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, G. Parsons, D. Zeller, K. Wu, B. Papas, J. Whitten, R. Lujan, R. Street

Source: NC State University Libraries
Added: August 6, 2018

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.

By: T. Tsuchiya & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2010 journal article

Dissociation of water on a palladium nanoparticle

International Journal of Quantum Chemistry, 110(15), 3072–3079.

By: B. Papas & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: C. Shuford, D. Comins, J. Whitten, J. Burnett & D. Muddiman

Source: NC State University Libraries
Added: August 6, 2018

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.

By: D. Williams, D. Comins, J. Whitten & D. Muddiman

Source: NC State University Libraries
Added: August 6, 2018

2009 conference paper

Photoemission into water adsorbed on metals: Probing dissociative electron transfer using theory

International Journal of Quantum Chemistry, 109(15), 3541–3551.

By: Y. Zhang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2009 journal article

Photoinduced dissociation of water adsorbed on a Ag cluster

Journal of Molecular Structure, 903(1-3), 28–33.

By: Y. Zhang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: Y. Zhang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: S. Lee, J. Long, G. Lucovsky, J. Whitten, H. Seo & J. Luning

Source: NC State University Libraries
Added: August 6, 2018

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.

By: L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2007 journal article

Metal gate electrodes: Theoretical studies of Zr/ZrO2 and Hf/HfO2 interfaces

Surface Science, 601(18), 4138–4143.

By: G. Lucovsky & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: D. Kokh, R. Buenker, H. Liebermann & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: C. Qin, L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: D. Kokh, R. Buenker & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: L. Sremaniak, J. Whitten, M. Truitt & J. White

Source: NC State University Libraries
Added: August 6, 2018

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.

By: C. Qin & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, C. Fulton, Y. Zhang, J. Luning, L. Edge, J. Whitten, R. Nemanich, D. Schlom, V. Afanase'v

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, C. Fulton, Y. Zhang, Y. Zou, J. Luning, L. Edge, J. Whitten, R. Nemanich ...

Source: NC State University Libraries
Added: August 6, 2018

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.

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Interaction of S, SH and H2S with Ag(100)

Surface Science, 588(03-Jan), 83–91.

By: C. Qin & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2005 journal article

Intrinsic band edge traps in nano-crystalline HfO2 gate dielectrics

Microelectronic Engineering, 80, 110–113.

By: G. Lucovsky, Y. Zhang, J. Luning, V. Afanase'v, A. Stesmans, S. Zollner, D. Triyoso, B. Rogers, J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

Source: NC State University Libraries
Added: August 6, 2018

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.

By: D. Kokh, R. Buenker, H. Liebermann, L. Pichl & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: T. Mowrer, G. Lucovsky, L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, T. Mowrer, L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, Y. Zhang, J. Whitten, D. Schlom & J. Freeouf

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, Y. Zhang, J. Whitten, D. Schlom & J. Freeouf

Source: NC State University Libraries
Added: August 6, 2018

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-.

By: G. Lucovsky, L. Sremaniak, T. Mowrer & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Band offset energies in zirconium silicate Si alloys

Applied Surface Science, 216(04-Jan), 215–222.

By: G. Lucovsky, B. Rayner, Y. Zhang, G. Appel & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Configuration interaction study of the excited states of CO adsorbed on a Pt-97 cluster

Chemical Physics, 291(1), 115–124.

By: R. Buenker, H. Liebermann, D. Kokh, E. Izgorodina & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: L. Sremaniak, J. Whitten, M. Menon & G. Lucovsky

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, G. Raynor, Y. Zhang, C. Fulton, R. Nemanich, G. Appel, H. Ade, J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2003 journal article

Localized orbital interactions: d-electron exchange and correlation

International Journal of Quantum Chemistry, 95(6), 758–767.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, J. Whitten & Y. Zhang

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, J. Whitten & Y. Zhang

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Bounds on electrostatic interactions

International Journal of Quantum Chemistry, 90(1), 177–182.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Whitten, Y. Zhang, M. Menon & G. Lucovsky

Source: NC State University Libraries
Added: August 6, 2018

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.

Source: NC State University Libraries
Added: August 6, 2018

2002 journal article

Photoinduced dissociation of methylnitrite on Ag(111)

Surface Science, 516(3), 254–264.

By: L. Sremaniak & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: R. Buenker, J. Whitten, E. Izgorodina, H. Liebermann & D. Kokh

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, J. Whitten & Y. Zhang

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

2001 journal article

Electronic structure of noncrystalline transition metal silicate and aluminate alloys

Applied Physics Letters, 79(12), 1775–1777.

Source: NC State University Libraries
Added: August 6, 2018

2001 journal article

Excited electronic states of CO adsorbed on platinum

Chemical Physics, 265(1), 1–11.

By: R. Buenker, H. Liebermann & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1999 journal article

Adsorption energetics of NO and CO on Pt(111)

Journal of Cluster Science, 10(4), 581–590.

By: H. Yang, J. Sanz, Y. Wang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1999 journal article

Reaction and adsorption energetics of CN+O -> OCN on nickel

Journal of Molecular Structure [Including Theochem], 458(1-2), 131–142.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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).

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Whitten & H. Yang

Source: NC State University Libraries
Added: August 6, 2018

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.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1998 journal article

Chemisorption of OCN on Ni(100) - an ab initio study

Surface Science, 401(3), 312–321.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Coadsorption of CO and CH3O on Ni (100)

Surface Science, 375(1997), 268–280.

By: H. Yang, J. Whitten, J. Huberty & R. Madix

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Energetics of adsorption and coadsorption of CN and O on Ni(100)

Journal of Chemical Physics, 107(20), 8518–8524.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Hydrogen atom participation in metastable defect formation at Si-SiO(2) interfaces

Applied Surface Science, 117(1997 June), 192–197.

By: G. Lucovsky, H. Yang, Z. Jing & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

1997 journal article

Photodissociation of methane on platinum

Chemical Physics, 225(1-3), 189–195.

By: J. Whitten

Source: NC State University Libraries
Added: August 6, 2018

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.

By: G. Lucovsky, H. Yang, Z. Jing & J. Whitten

Source: NC State University Libraries
Added: August 6, 2018