Works (226)

2021 article

Understanding the electrospray ionization response factors of per- and poly-fluoroalkyl substances (PFAS)

Enders, J. R., Grace M. O'Neill, Whitten, J. L., & Muddiman, D. C. (2021, July 21). ANALYTICAL AND BIOANALYTICAL CHEMISTRY, Vol. 7.

By: J. Enders, . Grace M. O'Neill, J. Whitten & D. Muddiman

Sources: Web Of Science, ORCID
Added: August 2, 2021

2020 journal article

Estimates of electron correlation based on density expansions

JOURNAL OF CHEMICAL PHYSICS, 153(24).

By: J. Whitten

Sources: Web Of Science, ORCID
Added: January 19, 2021

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

Sources: Web Of Science, Crossref, ORCID
Added: October 7, 2019

2019 journal article

Prediction of many-electron wavefunctions using atomic potentials: Refinements and extensions to transition metals and large systems

The Journal of Chemical Physics, 150(3), 034107.

By: J. Whitten

Sources: NC State University Libraries, ORCID, Crossref
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

Sources: Web Of Science, ORCID, Crossref
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, 2019(21), 2630–2634.

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

Sources: Web Of Science, Crossref, ORCID
Added: July 1, 2019

2017 journal article

Electron correlation by polarization of interacting densities

The Journal of Chemical Physics, 146(6), 064113.

By: J. Whitten

Sources: NC State University Libraries, ORCID, Crossref
Added: August 6, 2018

2017 journal article

Prediction of many-electron wavefunctions using atomic potentials

The Journal of Chemical Physics, 146(19), 194109.

By: F. Nazari & J. Whitten

Sources: NC State University Libraries, ORCID, Crossref
Added: August 6, 2018

2016 journal article

Adsorption of copper on a γ-alumina support

Surface Science, 651, 22–27.

By: B. Papas & J. Whitten

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2016 journal article

Correlation Potentials and Compact Orbital Expansions

International Journal Chemical Modeling, 8(1/2), 15–26.

By: J. Whitten

Source: NC State University Libraries
Added: May 11, 2021

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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 journal article

Excitonic states in a (Ti6O12)3 nanotube

The Journal of Chemical Physics, 138(5), 054312.

By: B. Papas & J. Whitten

Source: Crossref
Added: March 7, 2021

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

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2013 journal article

Spectroscopic Detection of Medium Range Order in Hydrogenated Amorphous Silicon, a-Si(H): Applications in Photovolatics, Thin Film Transistors and Si-based Microelectronics

Physics Procedia, 44, 91–98.

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

Sources: Crossref, ORCID
Added: March 7, 2021

2012 conference paper

Band-Edge Electronic States, and Pre-Existing Defects in Remote Plasma Deposited (RPD) GeO2 and SiO2

2012 International Silicon-Germanium Technology and Device Meeting (ISTDM). Presented at the 2012 International Silicon-Germanium Technology and Device Meeting (ISTDM).

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

Event: 2012 International Silicon-Germanium Technology and Device Meeting (ISTDM)

Sources: Crossref, ORCID
Added: March 7, 2021

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

Sources: NC State University Libraries, ORCID, Crossref
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 journal article

O-vacancies in transition metal (TM) oxides: Coordination and local site symmetry of transition and negative ion states in TM2O3 and TMO2 oxides

Microelectronic Engineering, 88(7), 1471–1474.

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

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2011 journal article

Remote plasma-deposited GeO2 with quartz-like Ge- and O-local bonding: Band-edge state and O-vacancy comparisons with SiO2

Microelectronic Engineering, 88(7), 1537–1540.

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

Sources: NC State University Libraries, Crossref, ORCID
Added: August 6, 2018

2011 journal article

Silver as an electron source for photodissociation of hydronium

The Journal of Chemical Physics, 135(20), 204701.

By: B. Papas & J. Whitten

Sources: NC State University Libraries, Crossref, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, Crossref, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2009 conference paper

Theoretical Treatment of the Dissociation of Butanoic Acid On Pd(111)

Abstracts, 61st Southeast Regional Meeting of the American Chemical Society, SRM-555. San Juan, Puerto Rico.

By: L. Sremaniak & J. Whitten

Event: Southeast Regional Meeting of the American Chemical Society at San Juan, Puerto Rico on October 21-24, 2009

Source: NC State University Libraries
Added: May 29, 2021

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2006 journal article

Materials and Processes for High k Gate Stacks: Results from the FEP Transition Center

ECS Transactions, 3(3), 389–415.

By: C. Osburn, S. Campbell, A. Demkov, E. Eisenbraun, E. Garfunkel, T. Gustafsson, A. Kingon, J. Lee ...

Sources: Crossref, ORCID
Added: May 10, 2021

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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 ...

Sources: NC State University Libraries, ORCID
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.

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 journal article

Near Edge XRay Absorption Spectroscopy a Novel Approach for Determining Conduction Band Edge States in Transition Metal Oxide Gate Dielectrics

Physica Scripta, 335.

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

Sources: Crossref, ORCID
Added: May 10, 2021

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.

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2005 conference paper

Suppression of chemical phase separation in high-k zirconium an hafnium nitro-silicate and alumino-silicate alloys for CMOS applications

Proceedings of 35th European Solid-State Device Research Conference, 2005. ESSDERC 2005. Presented at the Proceedings of 35th European Solid-State Device Research Conference, 2005. ESSDERC 2005.

By: G. Lucovsky, J. Phillips & J. Whitten

Event: Proceedings of 35th European Solid-State Device Research Conference, 2005. ESSDERC 2005.

Sources: Crossref, ORCID
Added: May 11, 2021

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2004 chapter

Chemical bonding and electronic structure of high-k transition metal dielectrics: applications to interfacial band offset energies and electronically active defects

In M. Houssa (Ed.), High-k Gate Dielectrics.

By: G. Lucovsky & J. Whitten

Ed(s): M. Houssa

Sources: Crossref, ORCID
Added: May 10, 2021

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2002 journal article

Bounds on electrostatic interactions

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

By: J. Whitten

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

2001 journal article

Electronic structure of noncrystalline transition metal silicate and aluminate alloys

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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 chapter

Quantum Catalysis: The Modeling of Catalytic Transition States

In D. G. Truhlar & K. Morokuma (Eds.), 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 (pp. 2–17).

By: M. Hall, P. Margl, G. Náray-Szabó, V. Schramm, D. Truhlar, R. van Santen, A. Warshel, J. Whitten

Ed(s): D. Truhlar & K. Morokuma

Event: 215th National Meeting of the American Chemical Society at Dallas, Texas on March 29 - April 2, 1998

Sources: Crossref, ORCID
Added: May 10, 2021

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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1999 chapter

Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum

In ACS Symposium Series (pp. 274–285).

By: J. Whitten & H. Yang

Sources: NC State University Libraries, ORCID, Crossref
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
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

Sources: NC State University Libraries, ORCID
Added: August 6, 2018

1997 journal article

Photodissociation of methane on platinum

Chemical Physics, 225(1-3), 189–195.

By: J. Whitten

Sources: NC State University Libraries, ORCID
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

1996 journal article

Chemisorption of CNH2 and HCNH on the Ni(111) surface

Chemical Physics Letters, 251(1-2), 20–25.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1996 journal article

Defect metastability associated with oxygen and nitrogen impurity atoms in hydrogenated amorphous silicon films

Journal of Non-Crystalline Solids, 198-200, 342–346.

By: G. Lucovsky & Z. Jing

Sources: Crossref, ORCID
Added: May 10, 2021

1996 journal article

Theoretical Adsorption Studies of HCN and HNC on Ni(111)

The Journal of Physical Chemistry, 100(12), 5090–5097.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1996 journal article

Theory of chemisorption and reactions on metal surfaces

Surface Science Reports, 24(3-4), 55–124.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Ab initio chemisorption studies of H on Fe(110)

Surface Science, 330(3), 255–264.

By: P. Cremaschi, H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Ab initio studies of CN adsorbed on Ni(111)

The Journal of Chemical Physics, 103(19), 8756–8763.

By: H. Yang, T. Caves & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Adsorption of Formyl on Ni(100)

Langmuir, 11(3), 853–859.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Bonding of oxygen and nitrogen atoms in hydrogenated amorphous silicon alloys

Journal of Non-Crystalline Solids, 190(1-2), 169–179.

By: G. Lucovsky, P. Santos-Filho, Z. Lu, Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 conference paper

Defects in a-Si:N:H Alloys

In D. J. Lockwood (Ed.), Proceedings of the 22nd International Conference on the Physics of Semiconductors (pp. 2689–2692). World Scientific.

By: G. Lucovsky, Z. Lu, M. Williams, Z. Jing & J. Whitten

Ed(s): D. Lockwood

Event: 22nd International Conference on the Physics of Semiconductors at Vancouver, Canada on August 15-19, 1994

Source: NC State University Libraries
Added: May 29, 2021

1995 chapter

Embedded Cluster Theory: Reactions on Metal and Semiconductor Surfaces

In T. A. Kaplan & S. D. Mahanti (Eds.), Electronic Properties of Solids using Cluster Methods (pp. 53–62).

By: J. Whitten

Ed(s): T. Kaplan & S. Mahanti

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1995 journal article

Hydrogen bonding arrangements at Si–SiO2 interfaces

Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 13(4), 1613.

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

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Incorporation of Nitrogen Atoms at Si/SiO2 Interfaces of Field Effect Transistors (FETs) to Improve Device Reliability

MRS Proceedings, 405, 321–326.

By: G. Lucovsky, D. Lee, Z. Jing, J. Whitten, C. Parker & J. Hauser

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Metastable Defect at Si-SiO2 Interfaces

MRS Proceedings, 378.

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

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Multiconfiguration self‐consistent‐field treatment of H2 desorption from Si(100)‐2×1H

The Journal of Chemical Physics, 102(9), 3867–3872.

By: Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Properties of bonded hydrogen in hydrogenated amorphous silicon and other hydrogenated amorphous silicon alloys

Journal of Non-Crystalline Solids, 182(1-2), 90–102.

By: G. Lucovsky, Z. Jing, Z. Lu, D. Lee & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1995 journal article

Theoretical studies of surface reactions on metals

International Journal of Quantum Chemistry, 56(S29), 41–47.

By: J. Whitten & H. Yang

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Ab initio Studies of Diamond (100) Surface Reconstruction

Physical Review B, 50(4), 2598.

By: Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1994 journal article

Ab initio studies of H chemisorption on C(100) surface

Surface Science, 314(2), 300–306.

By: Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Adsorption of CH3O on Ni(111)

Surface Science, 313(3), 295–307.

By: H. Yang, J. Whitten & C. Friend

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Bonding of carbon to nickel surfaces: effects of subsurface Na, H and C

Applied Surface Science, 75(1-4), 12–20.

By: H. Yang, J. Whitten & R. Markunas

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Chemisorption Studies of CH3S on Ni(111)

Journal of the American Chemical Society, 116(18), 8200–8206.

By: H. Yang, T. Caves, J. Whitten & D. Huntley

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Effects of oxygen on surface reconstruction of carbon

Applied Surface Science, 75(1-4), 45–50.

By: J. Whitten, P. Cremaschi, R. Thomas, R. Rudder & R. Markunas

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Integration of Plasma-Assisted and Rapid Thermal Processing for Low-Thermal Budget Preparation of Ultra-Thin Dielectrics for Stacked-Gate Device Structures

Japanese Journal of Applied Physics, 33(Part 1, No. 12B), 7061–7070.

By: G. Lucovsky, Y. Ma, S. Hattangady, D. Lee, Z. Lu, V. Misra, J. Wortman, Z. Jing, J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

New Model for Local H-Atom Bonding Re-Arrangements Associated with the Staebler-Wronski Effect in a-Si:H and a-Si:H-Based Alloys

MRS Proceedings, 336.

By: G. Lucovsky, M. Williams, S. Cho, Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1994 conference paper

Nitrogen: Not a Dopant in Crystalline Si (C-Si), But an N-Type Dopant in A-Si:H, Why?

MRS Online Proceedings Library, 336, 637–642.

By: G. Lucovsky, M. Williams, S. He, S. Cho, Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1994 journal article

Optical second harmonic generation: A probe of atomic structure and bonding at Si–SiO2 interfaces, and other chemically modified Si surfaces

Journal of Vacuum Science & Technology B: Microelectronics and Nanometer Structures, 12(4), 2484.

By: U. Emmerichs, C. Meyer, H. Bakker, F. Wolter, H. Kurz, G. Lucovsky, C. Bjorkman, T. Yasuda ...

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Reaction of CH4 and CH3F with Si(111)

Journal of Electron Spectroscopy and Related Phenomena, 69(1), 23–29.

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

Sources: Crossref, ORCID
Added: May 10, 2021

1994 journal article

Second Harmonic Response of Chemically Modified Vicinal Si(111) Surfaces

Physical Review B, 50(8), 5506–5511.

By: U. Emmerichs, C. Meyer, H. Bakker, H. Kurz, C. Bjorkman, C. Shearon, Y. Ma, T. Yasuda ...

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1994 conference paper

Theoretical Studies of C(100) Surface Reconstruction and Reaction with CH2

MRS Online Proceedings Library, 339, 57–62.

By: Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1994 journal article

Theoretical studies of Si-O and Si-N bonding arrangements on vicinal Si(111) wafers

Physical Review B, 49(19), 14003–14006.

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

Sources: Crossref, ORCID
Added: May 10, 2021

1993 conference paper

Chemical Modification of Surface Steps on Si(111) Vicinal Wafers: A Bonding Model for Phase Changes in Second Harmonic Generation

MRS Online Proceedings Library, 318, 287–292.

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

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1993 journal article

Dissociative adsorption of H2 on Ni(111)

The Journal of Chemical Physics, 98(6), 5039–5049.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1993 journal article

Effects of subsurface Na, H and C on the bonding of carbon to nickel surfaces

Surface Science Letters, 294(3), L945–L951.

By: H. Yang, J. Whitten & R. Markunas

Sources: Crossref, ORCID
Added: May 10, 2021

1993 report

Fundamental studies of defect generation in amorphous silicon alloys grown by remote plasma-enhanced chemical-vapor deposition (Remote PECVD) Annual Subcontract Report 1 September 1990 - 31 August 1991

(No. NREL/TP-451-4852).

By: G. Lucovsky, R. Nemanich, J. Bernholc, J. Whitten, C. Wang, B. Davidson, M. Williams, D. Lee, C. Bjorkman, Z. Jing

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1993 journal article

Mechanism of H2 desorption from monohydride Si(100)2 × 1H

Surface Science, 296(3), L33–L37.

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

Sources: Crossref, ORCID
Added: May 10, 2021

1993 journal article

Pathway of H2 Desorption from Dihydride Si(100)

Physical Review B, 48(23), 17296.

By: Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1993 journal article

Reaction of CH4 with substitutional Fe/Ni(111)

Surface Science, 289(1-2), 30–38.

By: Y. Hong & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1993 journal article

Theoretical studies of H2 desorption from Si(100)–2×1H

The Journal of Chemical Physics, 98(9), 7466–7470.

By: Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1993 journal article

Theoretical studies of surface reactions: embedded cluster theory

Chemical Physics, 177(2), 387–397.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1992 journal article

Ab initio studies of H chemisorption on Si(100)

Physical Review B, 46(15), 9544–9550.

By: Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1992 journal article

Ab initio studies of Si(100) surface reconstruction

Surface Science, 274(1), 106–112.

By: Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1992 conference paper

Contributions to Silicon Hydrogen Bond Stretching Frequency in Amorphous Alloys

MRS Online Proceedings Library, 258, 287–291.

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

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1992 journal article

Dissociative chemisorption of CH4 on Ni(111)

The Journal of Chemical Physics, 96(7), 5529–5537.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1992 journal article

Effects of subsurface Na, H and C on CH3 adsorption on Ni(111)

Surface Science, 277(3), L95–L99.

By: H. Yang, J. Whitten, R. Thomas, R. Rudder & R. Markunas

Sources: Crossref, ORCID
Added: May 10, 2021

1992 journal article

Si H Bonds in O Substitutional Doping of a Si:H

Physical Review B, 45(24), 13978–13983.

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

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1992 chapter

Theoretical Studies of Surface Reactions on Metals: Cluster and Embedding Theory

In Cluster Models for Surface and Bulk Phenomena (pp. 375–387).

By: J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1991 journal article

Ab initio Studies of Silane Decomposition on Si(100)

Physical Review B, 44(4), 1741–1746.

By: Z. Jing & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1991 journal article

Ab initio chemisorption studies of methyl on nickel(111)

Journal of the American Chemical Society, 113(17), 6442–6449.

By: H. Yang & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1991 journal article

Chemical Induction Effects: O-incorporation in, and Substitutional Doping of a Si:H

Journal of Non-Crystalline Solids, 137-138(1), 119–122.

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

Sources: NC State University Libraries, ORCID
Added: May 11, 2021

1991 journal article

Chemisorption of atomic H and CHx fragments on Ni(111)

Surface Science, 255(1-2), 193–207.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1991 journal article

The adsorption of benzene on Ni(111)

Surface Science, 250(1-3), 147–158.

By: Z. Jing & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1990 journal article

Adsorption of Ammonia on nickel(111)

Journal of Physical Chemistry, 94(16), 6379–6383.

By: A. Chattopadhyay, H. Yang & J. Whitten

Sources: NC State University Libraries, ORCID
Added: August 13, 2021

1990 journal article

Influence of surface impurity on impact response of lattices

Journal of Applied Physics, 67(3), 1397–1407.

By: J. Tasi & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1990 journal article

Multiparent configuration interaction calculations of low-lying states of O22+

Chemical Physics, 147(1), 115–119.

By: H. Yang, D. Hanson, F. Trentini & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1990 journal article

The Adsorption of Benzene on Nickel

Bulletin of the American Physical Society, 35, 283.

By: Z. Jing & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1990 journal article

The Adsorption of Water and Hydroxyl on Ni(111

Bulletin of the American Physical Society, 35, 283.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1989 journal article

Dissociation ofO2on Cu(001)

Physical Review B, 40(8), 5745–5749.

By: C. Fischer & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1989 journal article

Reaction of CH + H on Nickel

Bulletin of the American Physical Society.

By: H. Yang & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1989 chapter

Reaction of Methane with Nickel [111] Surface

In D. R. Salahub & M. C. Zerner (Eds.), The Challenge of d and f Electrons, Theory and Computation (pp. 140–152).

By: H. Yang & J. Whitten

Ed(s): D. Salahub & M. Zerner

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1989 journal article

Reaction of chemisorbed CH and H on nickel

Journal of Chemical Physics, 91(1), 126–136.

By: H. Yang & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1989 journal article

The adsorption of water and hydroxyl on Ni(lll)

Surface Science, 223(1-2), 131–150.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1988 journal article

Ab initio evaluation of the Born correction, Born couplings, and higher derivative matrix elements with Gaussian‐lobe orbitals

The Journal of Chemical Physics, 88(12), 7662–7670.

By: Y. Zhang, N. Sukumar, J. Whitten & R. Porter

Sources: Crossref, ORCID
Added: May 10, 2021

1988 journal article

Chemisorption of hydrogen on the nickel (111) surface

The Journal of Chemical Physics, 89(8), 5329–5334.

By: H. Yang & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1988 journal article

Collision-induced dissociation and ab initio studies of boron cluster ions: determination of structures and stabilities

The Journal of Physical Chemistry, 92(20), 5803–5812.

By: L. Hanley, J. Whitten & S. Anderson

Sources: Crossref, ORCID
Added: May 10, 2021

1988 journal article

Surface Pi Bonding in the (2x1) Reconstruction of Si(111)

Journal of Molecular Structure, 163(THEOCHEM), 63–78.

By: A. Chattopadhyay, P. Madhavan, R. Fischer, I. Batra & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1988 journal article

Surface π bonding in the (2 × 1) reconstruction of Si (111)

Journal of Molecular Structure: THEOCHEM, 163, 63–78.

By: A. Chattopadhyay, P. Madhavan, J. Whitten, C. Fischer & I. Batra

Source: NC State University Libraries
Added: May 29, 2021

1987 journal article

Electronics states of a surface nickel atom on the nickel (001) surface

Progress in Surface Science, 26(1-4), 201–212.

By: P. Madhavan, F. Trentini & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1987 journal article

Molecular symmetry in Ab initio calculations

Journal of Computational Physics, 70(1), 253–261.

By: P. Madhavan & J. Written

Sources: Crossref, ORCID
Added: May 11, 2021

1987 journal article

Rydberg states of benzene

Journal of Molecular Spectroscopy, 124(1), 1–12.

By: A. Chattopadhyay & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1987 journal article

The effect of hydrogen chemisorption on titanium surface bonding

Theoretica Chimica Acta, 72(5-6), 485–496.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1986 journal article

A theoretical study of the rydberg states of N2 obtained from excitations of the valence 3σg, 1πu and 2σu levels

Chemical Physics, 109(1), 117–124.

By: P. Cremaschi, A. Chattopadhyay, P. Madhavan & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1986 journal article

Excited electronic states of NiCO

Chemical Physics Letters, 127(4), 354–359.

By: P. Madhavan & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1986 journal article

Expansion of Electron Densities

Bulletin of the American Physical Society, 31, 665.

By: J. Whitten & P. Cremaschi

Source: NC State University Libraries
Added: May 29, 2021

1986 chapter

Gaussian Lobe Functions

In A. Thackray (Ed.), Contemporary Classics in Physical, Chemical and Earth Sciences. Philadelphia, PA: ISI Press.

By: J. Whitten

Ed(s): A. Thackray

Source: NC State University Libraries
Added: May 29, 2021

1986 journal article

Superposition of atomic densities to evaluate the electron density required by the Esbjerg-Nørskov relation

Surface Science, 169(2-3), L289–L294.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1985 journal article

AB initio studies of HeNi and HeCu interaction potentials

Surface Science, 156, 670–677.

By: H. Beckmann, J. Whitten & I. Batra

Sources: Crossref, ORCID
Added: May 11, 2021

1985 journal article

Electronic Structure and Dynamics of Processes on Solid Surfaces

Rapport d'Activite Scientifique Du CECAM.

By: J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1985 conference paper

Theoretical Investigation of the Jahn-Teller Vibronic 1E ⊗ ɛ State in the Neutral Vacancy of Silicon

MRS Online Proceedings Library, 253.

By: J. Malvido, P. Madhavan & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1985 journal article

Theoretical studies of interstitial hydrogen in titanium

Surface Science, 149(1), 273–284.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1984 journal article

Ab Initio Treatment of the Vacancy Defect in Silicon

Bulletin of the American Physical Society, 29, 251.

By: J. Malvido & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1984 journal article

Dissociation of hydrogen on a Ti-Cu alloy surface

Physical Review B, 30(12), 6821–6825.

By: C. Fischer & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1984 journal article

Electronic Surface States of Ni(100)

Bulletin of the American Physical Society, 29, 265.

By: J. Whitten, P. Madhavan & H. Beckmann

Source: NC State University Libraries
Added: May 29, 2021

1984 journal article

TiH Interactions in small metal clusters

Chemical Physics Letters, 111(3), 215–218.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1983 journal article

Ab initio Studies of He Ni and He Cu Interaction Potentials

Bulletin of the American Physical Society, 28, 287.

By: J. Whitten, H. Beckmann & I. Batra

Source: NC State University Libraries
Added: May 29, 2021

1983 journal article

Chemisorption of Hydrogen on a CuTi Alloy Surface

Bulletin of the American Physical Society, 28, 538.

By: C. Fischer, J. Whitten & P. Madhavan

Source: NC State University Libraries
Added: May 29, 2021

1982 journal article

Ab initio Treatment of Silicon Defect Clusters: The Unrelaxed, Neutral Monovacancy

Physical Review B, 26(8), 4458.

By: J. Malvido & J. Whitten

Sources: NC State University Libraries, ORCID
Added: May 29, 2021

1982 journal article

Chemisorption and Charge Transfer Field Effects at Surfaces

Bulletin of the American Physical Society, 27, 345.

By: J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1982 journal article

Correlated-Wave-Function Calculation of the Chemisorption of CO on Ti(0001)

Physical Review Letters, 49(5), 344–347.

By: C. Fischer, L. Burke & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1982 report

Electron Repulsion Integrals: Approximations with Error Bounds, Multipole Expansions and the Use of Local Symmetry

By: T. Pakkanen & J. Whitten

Source: NC State University Libraries
Added: August 13, 2021

1982 journal article

Gaussian Lobe Functions

Current Contents, 44, 18.

By: J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1982 journal article

Theoretical studies of the chemisorption of hydrogen on copper

The Journal of Chemical Physics, 77(5), 2673–2683.

By: P. Madhavan & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1981 journal article

Calculation of CO Chemisorbed on Ti Using Correlated Wavefunctions

Bulletin of the American Physical Society, 26(3), 489.

By: C. Fischer, L. Burke & J. Whitten

Source: NC State University Libraries
Added: May 29, 2021

1981 journal article

Chemisorption Theory

Bulletin of the American Physical Society, 26, 489.

By: J. Whitten & P. Cremaschi

Source: NC State University Libraries
Added: May 29, 2021

1981 journal article

Chemisorption Theory: Dissociation ofH2on Ti (0001)

Physical Review Letters, 46(18), 1242–1244.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1981 journal article

Chemisorption of hydrogen on titanium: Embedding theory and comparisons with small clusters

Surface Science, 112(3), 343–358.

By: P. Cremaschi & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1981 journal article

Chemisorption theory for metallic surfaces: Convergence of surface localized orbitals for Ti(0001) clusters

Physical Review B, 24(4), 1810–1817.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1981 journal article

Hydrogen adsorption on copper: Embedding theory based on orbital localization

Surface Science, 112(1-2), 38–51.

By: P. Madhavan & J. Whitten

Sources: Crossref, ORCID
Added: May 10, 2021

1980 journal article

Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactions

Physical Review B, 21(10), 4357–4367.

By: J. Whitten & T. Pakkanen

Sources: Crossref, ORCID
Added: May 11, 2021

1980 conference paper

Hydrogen Adsorption on Copper: Embedding Theory based on Orbital Localization

Whitten, J. L. (1980, August). Workshop presented at the CECAM Workshop Symposium.

By: J. Whitten

Event: CECAM Workshop Symposium

Source: NC State University Libraries
Added: May 29, 2021

1980 journal article

Intermediate molecular species in the oxidation of hydrogen sulfide. An ab initio configuration interaction study

Journal of the American Chemical Society, 102(25), 7444–7448.

By: S. Besnainou & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1979 journal article

Electronic structure of TiH and Ti chains using theXα-SW method

Physical Review B, 20(4), 1353–1361.

By: C. Fischer & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1978 journal article

A theoretical study of the reaction of methane with methyl radical using several different ab initio and semiempirical methods

Journal of the American Chemical Society, 100(3), 747–749.

By: M. Rayez-Meaume, J. Dannenberg & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1978 journal article

Electron density and density matrix approximations using potential energy error bounds

The Journal of Chemical Physics, 69(5), 2168–2174.

By: T. Pakkanen & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1978 journal article

Interaction between matrix isolated nickel difluoride and carbon monoxide. An ab initio molecular orbital study

Journal of the American Chemical Society, 100(12), 3692–3698.

By: S. Besnainou & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1978 journal article

Multiphoton ionization spectroscopy: A theoretical analysis of the NO spectrum

The Journal of Chemical Physics, 69(10), 4341–4348.

By: P. Cremaschi, P. Johnson & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1977 journal article

Ab initio configuration interaction studies of the electronic states of S2N2

The Journal of Chemical Physics, 66(11), 5167–5172.

By: J. Jafri, M. Newton, T. Pakkanen & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1977 journal article

Iterative natural orbitals for configuration interaction using perturbation theory

Theoretica Chimica Acta, 44(3), 305–313.

By: J. Jafri & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1977 journal article

The structure of the carbon dioxide dimer

Chemical Physics Letters, 49(1), 157–159.

By: N. Brigot, S. Odiot, S. Walmsley & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1976 journal article

Iterative introduction of integral approximations with error bounds inSCF calculations

International Journal of Quantum Chemistry, 10(3), 383–391.

By: J. Jafri & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1975 journal article

Theoretical studies of the protonation of cyclobutane

Journal of the American Chemical Society, 97(22), 6337–6340.

By: T. Pakkanen & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1974 journal article

Electron repulsion integral approximations and error bounds: Molecular applications

The Journal of Chemical Physics, 61(5), 2116–2121.

By: J. Jafri & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1973 journal article

Ab initio studies of molecules and concepts of molecular structure

Accounts of Chemical Research, 6(7), 238–245.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1973 journal article

Comparative SCF and CI studies of NH3 and PH3

The Journal of Chemical Physics, 59(9), 4855–4866.

By: J. Petke & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1973 journal article

Coulombic potential energy integrals and approximations

The Journal of Chemical Physics, 58(10), 4496–4501.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1973 journal article

Localized orbital SCF and CI studies of ground electronic states

The Journal of Chemical Physics, 58(3), 948–955.

By: D. Wilhite & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1972 journal article

A valence state description of the ethylene V state by configuration interaction theory

Chemical Physics Letters, 15(1), 119–123.

By: J. Ryan & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1972 journal article

Geometry and dissociation energy of He3+

Chemical Physics Letters, 13(6), 541–544.

By: C. Vauge & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1972 journal article

Remarks on the Description of Excited Electronic States by Configuration Interaction Theory and a Study of the 1(π → π*) State of H2CO

The Journal of Chemical Physics, 56(11), 5458–5466.

By: J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1972 journal article

SCF and CI Studies of Bonding and Physical Properties of Hydrogen Chloride

The Journal of Chemical Physics, 56(2), 830–838.

By: J. Petke & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1972 journal article

Self-consistent field studies of glycine and glycylglycine. Simplest example of a peptide bond

Journal of the American Chemical Society, 94(7), 2396–2400.

By: J. Ryan & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1971 journal article

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules II. The Electronic States and Spectrum of Pyrazine

The Journal of Chemical Physics, 54(9), 3739–3750.

By: M. Hackmeyer & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1971 journal article

Theoretical studies of the ground and excited electronic states of the benzynes by abinitio self-consistent-field and configuration-interaction methods

Journal of the American Chemical Society, 93(12), 2858–2864.

By: D. Wilhite & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1969 journal article

Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules

The Journal of Chemical Physics, 51(8), 3166–3174.

By: J. Petke & J. Whitten

Sources: Crossref, ORCID
Added: March 7, 2021

1969 journal article

Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde

The Journal of Chemical Physics, 51(12), 5584–5596.

By: J. Whitten & M. Hackmeyer

Sources: Crossref, ORCID
Added: May 11, 2021

1969 journal article

Gaussian Lobe Function Expansions of Hartree–Fock Solutions for the Second‐Row Atoms

The Journal of Chemical Physics, 51(1), 256–262.

By: J. Petke, J. Whitten & A. Douglas

Sources: Crossref, ORCID
Added: May 11, 2021

1968 journal article

Ab Initio SCF MO and CI Studies of the Electronic States of Butadiene

The Journal of Chemical Physics, 49(12), 5381–5387.

By: R. Buenker & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1968 journal article

SCF Studies of Pyridine and Pyrazine

The Journal of Chemical Physics, 48(2), 953–954.

By: J. Petke, J. Whitten & J. Ryan

Sources: Crossref, ORCID
Added: May 11, 2021

1968 journal article

Self-consistent-field calculation of the geometry of protonated cyclopropane

Journal of the American Chemical Society, 90(13), 3338–3343.

By: J. Petke & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1967 journal article

Study of Linear Stretch in Polyatomic Molecules: Accurate SCF MO Wavefunctions for CO2 and BeF2

The Journal of Chemical Physics, 46(5), 1707–1716.

By: S. Peyerimhoff, R. Buenker & J. Whitten

Sources: Crossref, ORCID
Added: March 7, 2021

1967 journal article

Theoretical Analysis of the Effects of Hydrogenation in Hydrocarbons: Accurate SCF MO Wavefunctions for C2H2, C2H4, and C2H6

The Journal of Chemical Physics, 46(6), 2029–2039.

By: R. Buenker, S. Peyerimhoff & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1966 journal article

Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First‐Row Atoms and Ethylene

The Journal of Chemical Physics, 44(1), 359–364.

By: J. Whitten

Sources: Crossref, ORCID
Added: March 7, 2021

1966 journal article

Geometry of Molecules. II. Diborane and Ethane

The Journal of Chemical Physics, 45(8), 2835–2847.

By: R. Buenker, S. Peyerimhoff, L. Allen & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1965 journal article

Helium Difluoride

Journal of the American Chemical Society, 87(16), 3769–3771.

By: L. Allen, R. Erdahl & J. Whitten

Sources: Crossref, ORCID
Added: May 11, 2021

1965 journal article

Method for Computing Multicenter One‐ and Two‐Electron Integrals

The Journal of Chemical Physics, 43(10), S170–S171.

By: J. Whitten & L. Allen

Sources: Crossref, ORCID
Added: March 7, 2021

1963 journal article

Gaussian Expansion of Hydrogen‐Atom Wavefunctions

The Journal of Chemical Physics, 39(2), 349–352.

By: J. Whitten

Sources: Crossref, ORCID
Added: March 7, 2021