Jerry Whitten

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.

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.

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.

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.

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.

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.

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.

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 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).

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.

Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules

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

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

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

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

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

Method for Computing Multicenter One‐ and Two‐Electron Integrals

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

Gaussian Expansion of Hydrogen‐Atom Wavefunctions

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