Jerry L Whitten

Correction of residual errors in configuration interaction electronic structure calculations

JOURNAL OF CHEMICAL PHYSICS, 157(12).

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.

Estimates of electron correlation based on density expansions

JOURNAL OF CHEMICAL PHYSICS, 153(24).

Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions

Inorganic Chemistry, 58(18), 11854–11874.

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.

Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation

Physical Chemistry Chemical Physics, 21(38), 21541–21548.

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.

Electron correlation by polarization of interacting densities

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

Prediction of many-electron wavefunctions using atomic potentials

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

Adsorption of copper on a γ-alumina support

Surface Science, 651, 22–27.

Correlation Potentials and Compact Orbital Expansions

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

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

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

CI and DFT Studies of the adsorption of the nerve agent sarin on surfaces

Journal of Physical Chemistry. C, 118(40), 23042–23048.

Excitonic states in a ( Ti6O12)(3) nanotube

Journal of Chemical Physics, 138(5).

Excitonic states in a (Ti6O12)3 nanotube

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

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.

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

Surface Science, 607, 130–137.

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.

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).

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

Journal of Chemical Physics, 134(11).

Generation of Highly n-Type Titanium Oxide Using Plasma Fluorine Insertion

Nano Letters, 11(2), 751–756.

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.

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.

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.

Silver as an electron source for photodissociation of hydronium

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

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.

Theoretical study of the molecular and electronic structures of TiO4H4, Ti2O7H6, and Ti2O6H4

Journal of Physical Chemistry. C, 115(5), 1635–1642.

Dissociation of water on a palladium nanoparticle

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

Improving limits of detection for B-type natriuretic peptide using PC-IDMS: An application of the ALiPHAT strategy

Analyst [London], 135(1), 36–41.

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.

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

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

Photoinduced dissociation of water adsorbed on a Ag cluster

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

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.

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.

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.

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.

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.

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.

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

Surface Science, 601(18), 4138–4143.

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.

Theoretical treatment of excited electronic states of adsorbates on metals: Electron attachment to CO2 adsorbed on Pt(111)

Surface Science, 601(18), 3755–3759.

CO adsorption on Ag(100) and Ag/MgO(100)

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(23), 11272–11276.

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

ECS Transactions, 3(3), 389–415.

Trends in adsorption of open-shell atoms and small molecular fragments on the Ag(111) surface

Surface Science, 600(23), 5104–5113.

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.

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.

Conduction band-edge d-states in high-k dielectrics due to Jahn-Teller term splittings

Thin Solid Films, 486(02-Jan), 129–135.

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.

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.

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

Surface Science, 588(03-Jan), 83–91.

Intrinsic band edge traps in nano-crystalline HfO2 gate dielectrics

Microelectronic Engineering, 80, 110–113.

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

Physica Scripta, 335.

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.

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.

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.

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.

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.

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.

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.

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.

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-.

Band offset energies in zirconium silicate Si alloys

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

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

Chemical Physics, 291(1), 115–124.

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.

Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices

Applied Surface Science, 212(2003 May 15), 563–569.

Localized orbital interactions: d-electron exchange and correlation

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

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.

A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys

Solid-State Electronics, 46(11), 1687–1697.

Bounds on electrostatic interactions

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

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.

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.

Photoinduced dissociation of methylnitrite on Ag(111)

Surface Science, 516(3), 254–264.

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.

A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys

Microelectronic Engineering, 59(1-4), 329–334.

Electron attachment to ethyl adsorbed on platinum

Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 105(18), 4026–4030.

Electronic structure of noncrystalline transition metal silicate and aluminate alloys

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

Excited electronic states of CO adsorbed on platinum

Chemical Physics, 265(1), 1–11.

Photoinduced electron attachment to N-2 adsorbed on platinum

Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 105(29), 7091–7095.

Adsorption energetics of NO and CO on Pt(111)

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

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).

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

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

Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum

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

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.

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.

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

Surface Science, 401(3), 312–321.

Adsorption of SH and OH and coadsorption of S, O and H on Ni(111)

Surface Science, 370(2-3), 136–154.

Coadsorption of CO and CH3O on Ni (100)

Surface Science, 375(1997), 268–280.

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

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

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.

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

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

Photodissociation of methane on platinum

Chemical Physics, 225(1-3), 189–195.

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.

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

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

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

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

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

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

Theory of chemisorption and reactions on metal surfaces

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

Ab initio chemisorption studies of H on Fe(110)

Surface Science, 330(3), 255–264.

Ab initio studies of CN adsorbed on Ni(111)

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

Adsorption of Formyl on Ni(100)

Langmuir, 11(3), 853–859.

Bonding of oxygen and nitrogen atoms in hydrogenated amorphous silicon alloys

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

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.

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).

Hydrogen bonding arrangements at Si–SiO2 interfaces

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

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

MRS Proceedings, 405, 321–326.

Metastable Defect at Si-SiO2 Interfaces

MRS Proceedings, 378.

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

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

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

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

Theoretical studies of surface reactions on metals

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

Ab initio Studies of Diamond (100) Surface Reconstruction

Physical Review B, 50(4), 2598.

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

Surface Science, 314(2), 300–306.

Adsorption of CH3O on Ni(111)

Surface Science, 313(3), 295–307.

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

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

Chemisorption Studies of CH3S on Ni(111)

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

Effects of oxygen on surface reconstruction of carbon

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

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.

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.

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.

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.

Reaction of CH4 and CH3F with Si(111)

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

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

Physical Review B, 50(8), 5506–5511.

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

MRS Online Proceedings Library, 339, 57–62.

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

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

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.

Dissociative adsorption of H2 on Ni(111)

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

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

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

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).

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

Surface Science, 296(3), L33–L37.

Pathway of H2 Desorption from Dihydride Si(100)

Physical Review B, 48(23), 17296.

Reaction of CH4 with substitutional Fe/Ni(111)

Surface Science, 289(1-2), 30–38.

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

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

Theoretical studies of surface reactions: embedded cluster theory

Chemical Physics, 177(2), 387–397.

Ab initio studies of H chemisorption on Si(100)

Physical Review B, 46(15), 9544–9550.

Ab initio studies of Si(100) surface reconstruction

Surface Science, 274(1), 106–112.

Contributions to Silicon Hydrogen Bond Stretching Frequency in Amorphous Alloys

MRS Online Proceedings Library, 258, 287–291.

Dissociative chemisorption of CH4 on Ni(111)

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

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

Surface Science, 277(3), L95–L99.

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

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

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

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

Ab initio Studies of Silane Decomposition on Si(100)

Physical Review B, 44(4), 1741–1746.

Ab initio chemisorption studies of methyl on nickel(111)

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

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

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

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

Surface Science, 255(1-2), 193–207.

The adsorption of benzene on Ni(111)

Surface Science, 250(1-3), 147–158.

Adsorption of Ammonia on nickel(111)

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

Influence of surface impurity on impact response of lattices

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

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

Chemical Physics, 147(1), 115–119.

The Adsorption of Benzene on Nickel

Bulletin of the American Physical Society, 35, 283.

The Adsorption of Water and Hydroxyl on Ni(111

Bulletin of the American Physical Society, 35, 283.

Dissociation ofO2on Cu(001)

Physical Review B, 40(8), 5745–5749.

Reaction of CH + H on Nickel

Bulletin of the American Physical Society.

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).

Reaction of chemisorbed CH and H on nickel

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

The adsorption of water and hydroxyl on Ni(lll)

Surface Science, 223(1-2), 131–150.