Works (236)
Updated: April 4th, 2024 07:42
2022 journal article
Correction of residual errors in configuration interaction electronic structure calculations
JOURNAL OF CHEMICAL PHYSICS, 157(12).
aip.scitation.org (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: August 30, 2022
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.
author keywords: Electrospray ionization; PFAS; logP; Surface activity
TL;DR:
A method for predicting the behavior of individual PFAS compounds, including relative retention order in chromatography, is presented which is simply based on the number of fluorine atoms in the molecule as well as the class of the compound.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 2, 2021
2020 journal article
Estimates of electron correlation based on density expansions
JOURNAL OF CHEMICAL PHYSICS, 153(24).
TL;DR:
An extension based on truncated CI calculations in which d-type and hydrogen p-type functions are eliminated from the virtual space combined with estimates of dynamical correlation contributions using atomic correlation factors is discussed and applied to the dissociation of several molecules.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: January 19, 2021
2019 journal article
Electronic and Structural Factors Controlling the Spin Orientations of Magnetic Ions
Inorganic Chemistry, 58(18), 11854–11874.
TL;DR:
This minireview examines the structural and electronic factors governing the preferred spin orientations of magnetic ions in ML n complexes in terms of qualitative perturbation theory.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
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.
TL;DR:
Transferable potentials for first-row atoms and transition metal oxides that can be used without modification in different molecules are reported and applications to the ground and excited states of a Ti18O36 nanoparticle and chlorophyll-a are reported.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, Crossref, NC State University Libraries
Added: February 11, 2019
2019 journal article
Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation
Physical Chemistry Chemical Physics, 21(38), 21541–21548.
TL;DR:
A one-Electron Schrödinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single- and multi-determinant wavefunctions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, Crossref, NC State University Libraries
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.
author keywords: Uniaxial magnetism; Linear coordination; One-electron picture; Iron; Cobalt
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(Web of Science)
Sources: Web Of Science, Crossref, NC State University Libraries
Added: July 1, 2019
2017 journal article
Electron correlation by polarization of interacting densities
The Journal of Chemical Physics, 146(6), 064113.
TL;DR:
The modified Coulomb interactions are used in single-determinant or configuration interaction calculations to account for dynamical correlation effects without explicitly introducing higher spherical harmonic functions into the molecular orbital basis.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: ORCID, NC State University Libraries, Crossref, NC State University Libraries
Added: August 6, 2018
2017 journal article
Prediction of many-electron wavefunctions using atomic potentials
The Journal of Chemical Physics, 146(19), 194109.
TL;DR:
Potentials are found by minimizing the energy of predicted wavefunctions of a corresponding one-electron Schrödinger equation, using potentials derived from simple atomic densities whose solution predicts fairly accurate molecular orbitals for single- and multi-determinant wavefunction for the molecule.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: ORCID, Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2016 journal article
Adsorption of copper on a γ-alumina support
Surface Science, 651, 22–27.
author keywords: Gamma alumina; Configuration interaction calculations; Copper adsorption
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2016 journal article
Correlation Potentials and Compact Orbital Expansions
International Journal Chemical Modeling, 8(1/2), 15–26.
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.
TL;DR:
Charge-transfer excitations from occupied orbitals of the (Cu2O)n cluster to a Rydberg orbital of H2O contribute to the character of the singlet excited states calculated at energies starting at about 2.6 eV, with increasing contribution found at higher excitation energies.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2014 journal article
CI and DFT Studies of the Adsorption of the Nerve Agent Sarin on Surfaces
JOURNAL OF PHYSICAL CHEMISTRY C, 118(40), 23042–23048.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2013 journal article
Excitonic states in a ( Ti6O12)(3) nanotube
Journal of Chemical Physics, 138(5).
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.
TL;DR:
The low-lying excited electronic states of a (Ti(6)O(12))(3) nanotube are investigated using ab initio self-consistent field configuration interaction theory and Excited electronic states are found to correspond to highly localized holes on oxygen and a highly localized electron in a d orbital on a nearest neighbor titanium.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
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.
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.
author keywords: Configuration interaction theory; Palladium; Fatty acid; Adsorption; Decarboxylation; Transition state; Adsorbed hydrogen
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
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.
author keywords: hydrogenated amorphous Si; a-Si-H; photovoltaic applications; thin film transistors; fine grain polycrystalline Si; medium range order; ligand field splittings; X-ray absorption spectroscopy; photemission spectroscopy; Staebler-Wronski Effect
Sources: Crossref, NC State University Libraries
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).
Event: 2012 International Silicon-Germanium Technology and Device Meeting (ISTDM)
Sources: Crossref, NC State University Libraries
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).
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.
author keywords: Titanium oxide; oxide doping; transport; fluorine; surface conduction
MeSH headings : Computer Simulation; Crystallization / methods; Fluorine / chemistry; Gases / chemistry; Hot Temperature; Macromolecular Substances / chemistry; Materials Testing; Models, Chemical; Molecular Conformation; Nanostructures / chemistry; Nanostructures / ultrastructure; Nanotechnology / methods; Particle Size; Semiconductors; Surface Properties; Titanium / chemistry
TL;DR:
It is demonstrated that plasma-assisted fluorine insertion passivates defect states and that fluorine acts as an n-type donor in titanium oxide, and the Fermi level and transport properties of titanium oxide outside the limits of O vacancy doping are modified.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries, 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.
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.
author keywords: O-vacancy; Transition metal oxides: X-ray absorption spectroscopy; Second derivative O K pre-edge spectra; Tanabe-Sugano diagrams; Negative ion states
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, Crossref, NC State University Libraries
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.
author keywords: Remote plasma deposition; Plasma-deposited GeO2; X-ray absorption spectroscopy; Tanabe-Sugano diagrams; Band-edge states; O-vacancy defects
Sources: Web Of Science, Crossref, NC State University Libraries
Added: August 6, 2018
2011 journal article
Silver as an electron source for photodissociation of hydronium
The Journal of Chemical Physics, 135(20), 204701.
TL;DR:
The photochemistry of a solvated hydronium ion near a silver surface is investigated using ab initio self-consistent field and configuration interaction theory and in several instances exothermic compared to the energy of the initial structure.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2011 journal article
Spectroscopic detection of medium range order in device quality hydrogenated amorphous silicon, a-Si(H)
Journal of Optoelectronics and Advanced Materials, 13(11-12), 1586–1589.
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2010 journal article
Dissociation of water on a palladium nanoparticle
International Journal of Quantum Chemistry, 110(15), 3072–3079.
author keywords: palladium; water; nanoparticle; hydrogen
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries, NC State University Libraries
Added: August 6, 2018
2010 journal article
Improving limits of detection for B-type natriuretic peptide using PC-IDMS: An application of the ALiPHAT strategy
ANALYST, 135(1), 36–41.
MeSH headings : Alkylating Agents / chemistry; Hydrophobic and Hydrophilic Interactions; Iodoacetamide / chemistry; Isotope Labeling; Limit of Detection; Natriuretic Peptide, Brain / analysis; Spectrometry, Mass, Electrospray Ionization / methods; Trypsin / metabolism
TL;DR:
Evaluated alkylation reagents for their utility in quantifying B-type Natriuretic Peptide, a low abundance cardiac biomarker, by protein cleavage isotope dilution mass spectrometry found a approximately 3.5-fold decrease in the detection limit for the best performing hydrophobic reagent, 2-iodo-N-octylacetamide.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Evaluation of the ALiPHAT Method for PC-IDMS and Correlation of Limits-of-Detection with Nonpolar Surface Area
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 20(11), 2006–2012.
MeSH headings : Alkylation; Amino Acid Sequence; Calibration; Carbon Isotopes / chemistry; Chromatography, High Pressure Liquid / methods; Humans; Hydrophobic and Hydrophilic Interactions; Isotope Labeling / methods; Laminin / analysis; Laminin / chemistry; Male; Mass Spectrometry / methods; Nitrogen Isotopes / chemistry; Oligopeptides / analysis; Oligopeptides / chemistry; Prostate-Specific Antigen / chemistry; Reference Standards; Trypsin / analysis; Trypsin / chemistry
TL;DR:
While an increase in hydrophobicity was found to aid in decreasing LOD to an extent, beyond a certain hydrophOBicity, the number of decreases in LOD was observed, the authors observed a decrease.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 article
Photoemission into Water Adsorbed on Metals: Probing Dissociative Electron Transfer Using Theory
Zhang, Y., & Whitten, J. L. (2009, December). INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 109, pp. 3541–3551.
author keywords: photoemission from Ag; chernisorption of H2O on silver; electron transfer to water; photoinduced formation of H-2 from water; electronic structure H2O/Ag
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2009 journal article
Photoinduced dissociation of water adsorbed on a Ag cluster
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 903(1-3), 28–33.
author keywords: Electronic structure theory; Photodissociation of water; Chemisorption; Formation of H-2; Ag clusters
Sources: Web Of Science, NC State University Libraries
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.
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.
author keywords: High-k dielectrics; Hf(Zr)O(2); Transition metal; Chemical bonding; Graded interfacial regions; O-atom vacancies; Discrete band edge
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Photoinduced dissociation of water and transport of hydrogen between silver clusters
JOURNAL OF PHYSICAL CHEMISTRY A, 112(28), 6358–6363.
TL;DR:
Theoretical electronic structure calculations are reported for the dissociation of water adsorbed on a 31-atom silver cluster, Ag31, and subsequent transfer of a H to a second Ag31 cluster leaving OH on the first cluster.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Suppression of Ge-O and Ge-N bonding at Ge-HfO2 and Ge-TiO2 interfaces by deposition onto plasma-nitrided passivated Ge substrates: Integration issues Ge gate stacks into advanced devices
MICROELECTRONICS RELIABILITY, 48(3), 364–369.
TL;DR:
Near edge X-ray absorption spectroscopy (NEXAS) has been used to determine nano-scale morphology of thin films of nano-crystalline transition metal (TM) elemental oxides and identifies a new and novel application for NEXAS based on the resonant character of the respective O K{sub 1} and N K{ sub 1} edge absorptions.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2008 journal article
Theoretical treatment of excited electronic states of adsorbates on metals: Electron attachment to CO2 adsorbed on K-modified Pt(111)
SURFACE SCIENCE, 602(4), 834–842.
author keywords: theory; chemisorption; photochemistry; platinum; carbon dioxide
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 article
Metal gate electrodes for devices with high-k gate dielectrics: Zr/ZrO2 and Hf/HfO2 intrinsic interfacial transition regions
MICROELECTRONIC ENGINEERING, Vol. 84, pp. 2259–2262.
author keywords: transition metal oxides; metal oxide interfaces; ab initio molecular orbital theory; electronegativity equalization
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 article
Metal gate electrodes: Theoretical studies of Zr/ZrO2 and Hf/HfO2 interfaces
Lucovsky, G., & Whitten, J. L. (2007, September 15). SURFACE SCIENCE, Vol. 601, pp. 4138–4143.
author keywords: transition metal oxides; metal oxide interfaces; Ab initio molecular orbital theory; electronegativity equalization
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 journal article
Theoretical study of the photoinduced C-H bond cleavage in formaldehyde adsorbed on the Ag(111) surface
JOURNAL OF PHYSICAL CHEMISTRY C, 111(27), 9914–9918.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2007 article
Theoretical treatment of excited electronic states of adsorbates on metals: Electron attachment to CO2 adsorbed on Pt(111)
Sremaniak, L. S., & Whitten, J. L. (2007, September 15). SURFACE SCIENCE, Vol. 601, pp. 3755–3759.
author keywords: theory; chemisorption; photochemistry; platinum; carbon dioxide
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
CO adsorption on Ag(100) and Ag/MgO(100)
JOURNAL OF PHYSICAL CHEMISTRY B, 110(23), 11272–11276.
TL;DR:
The CO adsorption energy is reduced for the Ag/MgO system compared to adsorptive on the unsupported metal film thereby providing evidence for a direct electronic effect of the oxide support at the metal overlayer surface.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
author keywords: ab initio calculations; adsorption; silver; oxygen; nitrogen; carbon; chlorine
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2006 journal article
Weak hydrogen bonding can initiate alkane C-H bond activation in acidic zeolites
JOURNAL OF PHYSICAL CHEMISTRY B, 110(42), 20762–20764.
TL;DR:
The mechanism described in this contribution demonstrates that weak C-H to O hydrogen bonding leads to complexes at the zeolite acid site that can facilitate C- H bond activation.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Adsorption of O, H, OH, and H2O on Ag(100)
JOURNAL OF PHYSICAL CHEMISTRY B, 109(18), 8852–8856.
TL;DR:
The four-fold hollow site is found to be the most stable Adsorption site for O, H, and OH, and the calculated adsorption energies are 87.1, 42.7, and 76.2 kcal mol(-1) respectively.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Conduction band-edge d-states in high-k dielectrics due to Jahn-Teller term splittings
Lucovsky, G., Fulton, C. C., Zhang, Y., Luning, J., Edge, L., Whitten, J. L., … Afanase'v, VV. (2005, August 22). THIN SOLID FILMS, Vol. 486, pp. 129–135.
author keywords: transition metal/rare earth oxides; complex oxides; band edge d-states; Jahn-Teller term splittings; localized band edge states; bulk trapping
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Conduction band-edge states associated with the removal of d-state degeneracies by the Jahn-Teller effect
IEEE TRANSACTIONS ON DEVICE AND MATERIALS RELIABILITY, 5(1), 65–83.
author keywords: complex oxides; conduction band edge states; d-state degeneracy; high-k dielectrics; Jahn-Teller splittings; photoconductivity; spectroscopic ellipsometry; x-ray absorption spectroscopy
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 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
Lucovsky, G., Zhang, Y., Fulton, C. C., Zou, Y., Nemanich, R. J., Ade, H., & Whitten, J. L. (2005, June). JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, Vol. 144, pp. 917–919.
author keywords: transition metal oxides; x-ray absorption spectra; intra- and inter-atomic transitions; spectroscopic ellipsometry
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 journal article
Interaction of S, SH and H2S with Ag(100)
SURFACE SCIENCE, 588(1-3), 83–91.
author keywords: sulphur; sulfhydryl; hydrogen sulphide; chemisorption; silver; ab initio calculations
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2005 article
Intrinsic band edge traps in nano-crystalline HfO2 gate dielectrics
Lucovsky, G., Zhang, Y., Luning, J., Afanase'v, VV, Stesmans, A., Zollner, S., … Whitten, J. L. (2005, June). MICROELECTRONIC ENGINEERING, Vol. 80, pp. 110–113.
author keywords: conduction band states; Jahn-Teller term splittings; x-ray absorption spectroscopy; spectroscopic ellipsometry; photoconductivity; band edge traps
Sources: Web Of Science, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
2005 article
Studies of the coupling of final d*-states in mixed Hf and Ti oxides (HfO2)(x)(TiOx)(1-x) and other complex oxides
Fulton, C. C., Lucovsky, G., Zhang, Y., Zou, Y., Nemanich, R. J., Ade, H., & Whitten, J. L. (2005, June). JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, Vol. 144, pp. 913–916.
author keywords: complex oxides; x-ray absorption spectra; spectroscopic ellipsometry; d-State coupling; band gap engineering
Sources: Web Of Science, NC State University Libraries
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.
Event: Proceedings of 35th European Solid-State Device Research Conference, 2005. ESSDERC 2005.
Sources: Crossref, NC State University Libraries
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, 109(38), 18070–18080.
TL;DR:
It has been demonstrated that the most stable state for both dissociation fragments on Ag(111) is a closed-shell singlet, with binding energies relative to the gas-phase products of approximately 3.2 and approximately 1.3 eV for O and CH2, respectively.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 journal article
Ab initio theory calculations of the electronic structure of nc-AS(2)S(3) and GeS2: an intrinsic mechanism for reversible photo-darkening
Journal of Non-Crystalline Solids, 338-40(Jun 15 2004), 543–547.
Sources: NC State University Libraries, NC State University Libraries
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.
Ed(s): M. Houssa
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
2004 article
Local atomic structure and infrared effective charges in tetrahedrally-bonded glasses from ab initio theory electronic structure calculations
Lucovsky, G., Mowrer, T., Sremaniak, L. S., & Whitten, J. L. (2004, June 15). JOURNAL OF NON-CRYSTALLINE SOLIDS, Vol. 338, pp. 155–158.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 article
Separate and independent control of interfacial band alignments and dielectric constants in transition metal rare earth complex oxides
Lucovsky, G., Zhang, Y., Whitten, J. L., Schlom, D. G., & Freeouf, J. L. (2004, April). MICROELECTRONIC ENGINEERING, Vol. 72, pp. 288–293.
author keywords: high-k dielectrics; transition metal oxides; rare earth oxides; complex mixed oxides
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2004 article
Spectroscopic studies of the electrical structure of transition metal and rare earth complex oxides
Lucovsky, G., Zhang, Y., Whitten, J. L., Schlom, D. G., & Freeouf, J. L. (2004, March). PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, Vol. 21, pp. 712–716.
author keywords: high-K dielectrics; transition metal oxides; rare earth oxides; complex oxides
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
A new approach for calculating the electronic structure and vibrational properties of non-crystalline solids: Effective charges for infrared-active normal mode vibrations in oxide and chalcogenide materials
Journal of Non-Crystalline Solids, 326(2003 Oct 1), 14-.
Source: NC State University Libraries
Added: August 6, 2018
2003 article
Band offset energies in zirconium silicate Si alloys
Lucovsky, G., Rayner, B., Zhang, Y., Appel, G., & Whitten, J. (2003, June 30). APPLIED SURFACE SCIENCE, Vol. 216, pp. 215–222.
author keywords: plasma processing and deposition; Auger electron spectroscopy; X-ray photoelectron spectroscopy; X-ray absorption spectroscopy; zirconium silicate alloys; semiconductor-dielectric band offset energies
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Configuration interaction study of the excited states of CO adsorbed on a Pt-97 cluster
CHEMICAL PHYSICS, 291(1), 115–124.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 article
Contributions to the infrared effective charges of oxides and chalcogenides from equilibrium charge and dynamic charge redistribution during normal mode motions
Sremaniak, L. S., Whitten, J. L., Menon, M., & Lucovsky, G. (2003, May 15). APPLIED SURFACE SCIENCE, Vol. 212, pp. 839–843.
author keywords: non-crystalline oxides and chalcogenides; continuous random networks; infrared active vibrations; infrared effective charges; Ab initio quantum chemistry calculations; normal mode motions
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 article
Electronic structure of transition metal high-k dielectrics: interfacial band offset energies for microelectronic devices
Lucovsky, G., Raynor, G. B., Zhang, Y., Fulton, C. C., Nemanich, R. J., Appel, G., … Whitten, J. L. (2003, May 15). APPLIED SURFACE SCIENCE, Vol. 212, pp. 563–569.
author keywords: ab initio quantum chemical calculations; plasma processing; Auger electron spectroscopy; X-ray photoelectron spectroscopy; X-ray absorption spectroscopy; zirconium silicate alloys; semiconductor-insulator interfaces
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2003 journal article
Localized orbital interactions: d-electron exchange and correlation
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 95(6), 758–767.
author keywords: orbitals; electron correlation and exchange; SCF; CI calculations
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
A molecular orbital model for the electronic structure of transition metal atoms in silcate and aluminate alloys
Lucovsky, G., Whitten, J. L., & Zhang, Y. (2002, May 8). APPLIED SURFACE SCIENCE, Vol. 190, pp. 48–55.
author keywords: morphological classification of non-crystalline dielectrics; transition metal silicates and aluminates; molecular orbital calculations; electronic structure; band offset energies
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 article
A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys
Lucovsky, G., Whitten, J. L., & Zhang, Y. (2002, November). SOLID-STATE ELECTRONICS, Vol. 46, pp. 1687–1697.
author keywords: transition metal oxides; silicates and aluminates; high-k dielectrics; electronic structure; local molecular orbital model
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Bounds on electrostatic interactions
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 90(1), 177–182.
author keywords: electron repulsion; electronic structure theory; electrostatic interactions; electron localization
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Electronic structure of SiO2: Charge redistribution contributions to the dynamic dipoles/effective charges of the infrared active normal modes
Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 20(4), 1710–1719.
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.
author keywords: surface electronic phenomena (work function, surface potential, surface states, etc.); adsorption kinetics; silver; ab initio quantum chemical methods and calculations
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2002 journal article
Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems
JOURNAL OF COMPUTATIONAL CHEMISTRY, 23(10), 943–949.
author keywords: starting vectors; self-consistent field calculations; metal cluster/adsorbate systems
TL;DR:
Localized molecular orbitals derived from exchange maximization with respect to all atom‐centered basis functions in the basis set are shown to generate a good starting electronic field for self‐consistent field calculations on extended systems such as metal clusters, for which well‐defined chemical bonds are not present.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 article
A molecular orbital model for the electronic structure of transition metal atoms in silicate and aluminate alloys
Lucovsky, G., Whitten, J. L., & Zhang, Y. (2001, November). MICROELECTRONIC ENGINEERING, Vol. 59, pp. 329–334.
author keywords: transition metal silicates and aluminates; molecular orbital calculations; electronic structure; bandgaps; band offset energies
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 article
Electron attachment to ethyl adsorbed on platinum
Whitten, J. L. (2001, May 10). JOURNAL OF PHYSICAL CHEMISTRY B, Vol. 105, pp. 4026–4030.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Electronic structure of noncrystalline transition metal silicate and aluminate alloys
APPLIED PHYSICS LETTERS, 79(12), 1775–1777.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Excited electronic states of CO adsorbed on platinum
CHEMICAL PHYSICS, 265(1), 1–11.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2001 journal article
Photoinduced electron attachment to N-2 adsorbed on platinum
JOURNAL OF PHYSICAL CHEMISTRY A, 105(29), 7091–7095.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 article
Adsorption energetics of NO and CO on Pt(111)
Yang, H., Sanz, J. F., Wang, Y., & Whitten, J. L. (1999, December). JOURNAL OF CLUSTER SCIENCE, Vol. 10, pp. 581–590.
author keywords: an initio quantum chemical embedded cluster calculations; NO and CO adsorption; platinum surfaces
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
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).
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, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: NC State University Libraries, NC State University Libraries
Added: August 6, 2018
1999 chapter
Theoretical Studies of Ethyl to Ethylene Conversion on Nickel and Platinum
In ACS Symposium Series (pp. 274–285).
Sources: NC State University Libraries, NC State University Libraries, Crossref
Added: August 6, 2018
1999 article
Theoretical studies of surface reactions on metals. I. Ethyl to ethylene conversion on Ni(1 0 0). II. Photodissociation of methane on platinum
Whitten, J. L., & Yang, H. (1999, May 12). CATALYSIS TODAY, Vol. 50, pp. 603–612.
author keywords: photodissociation; ethylene; surfaces; catalysis
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1999 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, Vol. 17, pp. 1710–1716.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1998 article
Chemisorption of OCN on Ni(100) - an ab initio study
Yang, H., & Whitten, J. L. (1998, April 10). SURFACE SCIENCE, Vol. 401, pp. 312–321.
author keywords: ab initio quantum chemical methods and calculations; chemisorption; clusters; cyanates; nickel
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Adsorption of SH and OH and coadsorption of S, O and H on Ni(111)
SURFACE SCIENCE, 370(2-3), 136–154.
author keywords: ab initio quantum chemical methods and calculations; chemisorption; clusters; coadsorption; hydrogen; hydroxyl; nickel; oxygen; sulfhydryl; sulfur
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Coadsorption of CO and CH3O on Ni(100)
SURFACE SCIENCE, 375(2-3), 268–280.
author keywords: ab initio quantum chemical methods and calculations; carbon monoxide; chemisorption; clusters; coadsorption methoxy; nickel
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Energetics of adsorption and coadsorption of CN and O on Ni(100)
JOURNAL OF CHEMICAL PHYSICS, 107(20), 8518–8524.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Energetics of hydroxyl and influence of coadsorbed oxygen on metal surfaces
JOURNAL OF PHYSICAL CHEMISTRY B, 101(20), 4090–4096.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 article
Hydrogen atom participation in metastable defect formation at Si-SiO2 interfaces
Lucovsky, G., Yang, H., Jing, Z., & Whitten, J. L. (1997, June). APPLIED SURFACE SCIENCE, Vol. 117, pp. 192–197.
author keywords: Si-SiO2 interfaces; metastable defects; defect reactions; interface traps; fixed oxide charge
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
Photodissociation of methane on platinum
CHEMICAL PHYSICS, 225(1-3), 189–195.
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
1997 journal article
The role of hydrogen atoms in metastable defect formation at Si-SiO2 interfaces and in hydrogenated amorphous Si (a-Si:H)
Physica Status Solidi. A, Applications and Materials Science, 159(1997), 5–10.
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.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1996 journal article
Theory of chemisorption and reactions on metal surfaces
Surface Science Reports, 24(3-4), 55–124.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1995 journal article
Ab initio chemisorption studies of H on Fe(110)
Surface Science, 330(3), 255–264.
author keywords: AB INITIO QUANTUM CHEMICAL METHODS AND CALCULATIONS; CHEMISORPTION; CLUSTERS; HYDROGEN; IRON
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1995 journal article
Adsorption of Formyl on Ni(100)
Langmuir, 11(3), 853–859.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
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).
Ed(s): T. Kaplan & S. Mahanti
Sources: NC State University Libraries, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1995 journal article
Metastable Defect at Si-SiO2 Interfaces
MRS Proceedings, 378.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1995 journal article
Theoretical studies of surface reactions on metals
International Journal of Quantum Chemistry, 56(S29), 41–47.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1994 journal article
Ab initio Studies of Diamond (100) Surface Reconstruction
Physical Review B, 50(4), 2598.
TL;DR:
The reconstruction of the C(100) surface is studied by a cluster model at several theoretical levels and it is found that the calculated surface-dimer bond length is very sensitive to the level of theoretical treatment, the spin state, and the degree of constraints in the geometry optimization process.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries
Added: May 11, 2021
1994 journal article
Ab initio studies of H chemisorption on C(100) surface
Surface Science, 314(2), 300–306.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1994 journal article
Adsorption of CH3O on Ni(111)
Surface Science, 313(3), 295–307.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1994 journal article
Chemisorption Studies of CH3S on Ni(111)
Journal of the American Chemical Society, 116(18), 8200–8206.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1994 journal article
Effects of oxygen on surface reconstruction of carbon
Applied Surface Science, 75(1-4), 45–50.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Crossref, NC State University Libraries
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.
author keywords: LOW-TEMPERATURE PROCESSING; LOW-THERMAL BUDGET PROCESSING; PLASMA-ASSISTED OXIDATION; REMOTE PLASMA-ENHANCED CHEMICAL-VAPOR DEPOSITION; RAPID THERMAL CHEMICAL-VAPOR DEPOSITION; RAPID THERMAL ANNEALING; SI-SIO2 INTERFACES; FIELD EFFECT TRANSISTORS; SILICON OXIDE; SILICON NITRIDE; SILICON OXYNITRIDES
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Web Of Science, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
author keywords: ADSORPTION; CLUSTER; FLUOROMETHANE; METHANE; SI(111); SILICON
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1994 journal article
Second Harmonic Response of Chemically Modified Vicinal Si(111) Surfaces
Physical Review B, 50(8), 5506–5511.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
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.
Sources: Web Of Science, NC State University Libraries
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.
TL;DR:
The bonding at O (N) atom-terminated dangling bonds at steps in the 11[bar 2] direction is investigated by cluster calculations and it is found that one Si atom and three O ( N) atoms can bridge three dangling bonds such that the strain induced at the step by these bonding groups is negligible.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Crossref, NC State University Libraries
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.
Sources: NC State University Libraries, NC State University Libraries
Added: May 11, 2021
1993 journal article
Dissociative adsorption of H2 on Ni(111)
The Journal of Chemical Physics, 98(6), 5039–5049.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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).
Sources: NC State University Libraries, NC State University Libraries
Added: May 11, 2021
1993 journal article
Mechanism of H2 desorption from monohydride Si(100)2 × 1H
Surface Science, 296(3), L33–L37.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1993 journal article
Pathway of H2 Desorption from Dihydride Si(100)
Physical Review B, 48(23), 17296.
TL;DR:
The pathway of H 2 desorption from a dihydride species -SiH 2 on the Si(100) surface, - SiH 2 →Si+H 2 (-Si represents a surface Si atom site), is investigated.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: May 11, 2021
1993 journal article
Reaction of CH4 with substitutional Fe/Ni(111)
Surface Science, 289(1-2), 30–38.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1993 journal article
Theoretical studies of surface reactions: embedded cluster theory
Chemical Physics, 177(2), 387–397.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1992 journal article
Ab initio studies of H chemisorption on Si(100)
Physical Review B, 46(15), 9544–9550.
TL;DR:
Ab initio configuration-interaction theory is used to study the chemisorption of hydrogen on the Si(100)2×1 reconstructed surface in the monohydride and dihydride phases.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
Added: May 29, 2021
1992 journal article
Ab initio studies of Si(100) surface reconstruction
Surface Science, 274(1), 106–112.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1992 conference paper
Contributions to Silicon Hydrogen Bond Stretching Frequency in Amorphous Alloys
MRS Online Proceedings Library, 258, 287–291.
Sources: NC State University Libraries, NC State University Libraries
Added: May 29, 2021
1992 journal article
Dissociative chemisorption of CH4 on Ni(111)
The Journal of Chemical Physics, 96(7), 5529–5537.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Ab initio configuration-interaction theory is used to study Si-H bonds in the a-Si:H and O-doped a Si:H:O systems and shows a 1.5% decrease in theSi-H bond length.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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).
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1991 journal article
Ab initio Studies of Silane Decomposition on Si(100)
Physical Review B, 44(4), 1741–1746.
TL;DR:
The mechanism of silane decomposition on the Si(100)-(2{times}1) surface is investigated in the context of a many-electron theory that permits the accurate computation of molecule-solid surface interactions at an {ital ab} {ital initio} configuration-interaction level.
(via Semantic Scholar)
Sources: Web Of Science, NC State University Libraries
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.
Sources: Web Of Science, NC State University Libraries
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.
Sources: Web Of Science, NC State University Libraries
Added: May 11, 2021
1991 journal article
Chemisorption of atomic H and CHx fragments on Ni(111)
Surface Science, 255(1-2), 193–207.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1991 journal article
The adsorption of benzene on Ni(111)
Surface Science, 250(1-3), 147–158.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1990 journal article
Adsorption of Ammonia on nickel(111)
Journal of Physical Chemistry, 94(16), 6379–6383.
Sources: Web Of Science, NC State University Libraries
Added: August 13, 2021
1990 journal article
Influence of surface impurity on impact response of lattices
Journal of Applied Physics, 67(3), 1397–1407.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1990 journal article
Multiparent configuration interaction calculations of low-lying states of O22+
Chemical Physics, 147(1), 115–119.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1990 journal article
The Adsorption of Benzene on Nickel
Bulletin of the American Physical Society, 35, 283.
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.
Source: NC State University Libraries
Added: May 29, 2021
1989 journal article
Dissociation ofO2on Cu(001)
Physical Review B, 40(8), 5745–5749.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1989 journal article
Reaction of CH + H on Nickel
Bulletin of the American Physical Society.
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).
Ed(s): D. Salahub & M. Zerner
Sources: NC State University Libraries, NC State University Libraries
Added: May 29, 2021
1989 journal article
Reaction of chemisorbed CH and H on nickel
Journal of Chemical Physics, 91(1), 126–136.
Sources: Web Of Science, NC State University Libraries
Added: May 29, 2021
1989 journal article
The adsorption of water and hydroxyl on Ni(lll)
Surface Science, 223(1-2), 131–150.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1988 journal article
Chemisorption of hydrogen on the nickel (111) surface
The Journal of Chemical Physics, 89(8), 5329–5334.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1987 journal article
Molecular symmetry in Ab initio calculations
Journal of Computational Physics, 70(1), 253–261.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1987 journal article
Rydberg states of benzene
Journal of Molecular Spectroscopy, 124(1), 1–12.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1987 journal article
The effect of hydrogen chemisorption on titanium surface bonding
Theoretica Chimica Acta, 72(5-6), 485–496.
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1986 journal article
Excited electronic states of NiCO
Chemical Physics Letters, 127(4), 354–359.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1986 journal article
Expansion of Electron Densities
Bulletin of the American Physical Society, 31, 665.
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.
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1985 journal article
AB initio studies of HeNi and HeCu interaction potentials
Surface Science, 156, 670–677.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1985 journal article
Electronic Structure and Dynamics of Processes on Solid Surfaces
Rapport d'Activite Scientifique Du CECAM.
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.
Sources: NC State University Libraries, NC State University Libraries
Added: May 29, 2021
1985 journal article
Theoretical studies of interstitial hydrogen in titanium
Surface Science, 149(1), 273–284.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1984 journal article
Ab Initio Treatment of the Vacancy Defect in Silicon
Bulletin of the American Physical Society, 29, 251.
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.
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1984 journal article
Electronic Surface States of Ni(100)
Bulletin of the American Physical Society, 29, 265.
Source: NC State University Libraries
Added: May 29, 2021
1984 journal article
TiH Interactions in small metal clusters
Chemical Physics Letters, 111(3), 215–218.
Sources: Crossref, NC State University Libraries
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.
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.
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.
Sources: Web Of Science, NC State University Libraries
Added: May 29, 2021
1982 journal article
Chemisorption and Charge Transfer Field Effects at Surfaces
Bulletin of the American Physical Society, 27, 345.
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1982 report
Electron Repulsion Integrals: Approximations with Error Bounds, Multipole Expansions and the Use of Local Symmetry
Source: NC State University Libraries
Added: August 13, 2021
1982 journal article
Gaussian Lobe Functions
Current Contents, 44, 18.
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Source: NC State University Libraries
Added: May 29, 2021
1981 journal article
Chemisorption Theory
Bulletin of the American Physical Society, 26, 489.
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1981 journal article
Hydrogen adsorption on copper: Embedding theory based on orbital localization
Surface Science, 112(1-2), 38–51.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 10, 2021
1980 conference paper
Chemisorption Theory for Metallic Surfaces
Whitten, J. L. (1980, March 26). Invited paper presented at the Symposium on New Quantum Methods in Inorganic Chemistry and Catalysis, American Chemical Society (ACS) 179th Meeting, Houston, Texas.
Event: Symposium on New Quantum Methods in Inorganic Chemistry and Catalysis, American Chemical Society (ACS) 179th Meeting at Houston, Texas on March 26, 1980
Source: NC State University Libraries
Added: January 13, 2022
1980 journal article
Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactions
Physical Review B, 21(10), 4357–4367.
Sources: Crossref, NC State University Libraries
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.
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1980 journal article
Theoretical Studies of Chemisorption on Transition Metal Surfaces
Energy Research Abstracts, 5, 1424.
Source: NC State University Libraries
Added: January 13, 2022
1979 journal article
Electronic structure of TiH and Ti chains using theXα-SW method
Physical Review B, 20(4), 1353–1361.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1978 conference paper
Theoretical Description of the Electronic Structure and Spectra of Localized Sites in Large Systems
Presented at the American Chemical Society Meeting, Indianapolis, IN.
Event: American Chemical Society Meeting at Indianapolis, IN
Source: NC State University Libraries
Added: January 13, 2022
1977 journal article
Ab initio configuration interaction studies of the electronic states of S2N2
The Journal of Chemical Physics, 66(11), 5167–5172.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1977 journal article
Iterative natural orbitals for configuration interaction using perturbation theory
Theoretica Chimica Acta, 44(3), 305–313.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1977 conference paper
Molecule Solid Surface Interactions: A Theoretical Formulation of the Problem
Whitten, J. L. (1977, March). Presented at the NATO Advanced Study Institute on Spectroscopy and Kinetics of Atmospheric Constituents, Arabba, Italy.
Event: NATO Advanced Study Institute on Spectroscopy and Kinetics of Atmospheric Constituents at Arabba, Italy
Source: NC State University Libraries
Added: January 13, 2022
1977 journal article
The structure of the carbon dioxide dimer
Chemical Physics Letters, 49(1), 157–159.
Sources: Crossref, NC State University Libraries
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.
TL;DR:
Another possible application of a previously reported approximation theory for electron repulsion integrals using rigorous error bounds is considered by incorporating the electron density matrix in the approximation scheme.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1975 journal article
Theoretical studies of the protonation of cyclobutane
Journal of the American Chemical Society, 97(22), 6337–6340.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1973 journal article
Coulombic potential energy integrals and approximations
The Journal of Chemical Physics, 58(10), 4496–4501.
TL;DR:
Theorems are derived which establish a method of approximating two‐particle Coulombic potential energy integrals, [φa(1) r12−1 |φb(2)], in terms of approximate charge densities φa′ and φb′, and a simple method of optimizing charge density approximations such that δ is minimized is derived.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries, Web Of Science
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1972 conference paper
A Theoretical Investigation of Franck Condon Transitions to the Low Lying States of Diimide
Ryan, J. A., & Whitten, J. L. (1972, June). Presented at the Ohio State Symposium on Molecular Structure and Spectroscopy, Columbus, Ohio.
Event: Ohio State Symposium on Molecular Structure and Spectroscopy at Columbus, Ohio
Source: NC State University Libraries
Added: January 13, 2022
1972 journal article
A valence state description of the ethylene V state by configuration interaction theory
Chemical Physics Letters, 15(1), 119–123.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1972 journal article
Geometry and dissociation energy of He3+
Chemical Physics Letters, 13(6), 541–544.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
MeSH headings : Dipeptides; Energy Transfer; Glycine; Protein Binding
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1972 conference paper
Theoretical Studies of the Electronic States of Glyoxal, Pyrazine and Pyridine
Whitten, J. L. (1972, June). Presented at the Ohio State Symposium on Molecular Structure and Spectroscopy, Columbus, Ohio.
Event: Ohio State Symposium on Molecular Structure and Spectroscopy at Columbus, Ohio
Source: NC State University Libraries
Added: January 13, 2022
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1971 conference paper
The Description of Excited Electronic States by Configuration Interaction Theory
Ryan, J. A., & Whitten, J. L. (1971, June). Presented at the Ohio State Symposium on Molecular Structure and Spectroscopy, Columbus, Ohio.
Event: Ohio State Symposium on Molecular Structure and Spectroscopy at Columbus, Ohio
Source: NC State University Libraries
Added: January 13, 2022
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.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1970 conference paper
A Priori Studies of Ground and Excited States of Polyatomic Molecules
Whitten, J. L. (1970, May 25). Presented at the Joint Conference of the Chemical Institute of Canada with the American Chemical Society, Toronto, Canada.
Event: Joint Conference of the Chemical Institute of Canada with the American Chemical Society at Toronto, Canada on May 25, 1970
Source: NC State University Libraries
Added: January 13, 2022
1969 journal article
Ab Initio Studies of Orbital Hybridization in Polyatomic Molecules
The Journal of Chemical Physics, 51(8), 3166–3174.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1968 journal article
SCF Studies of Pyridine and Pyrazine
The Journal of Chemical Physics, 48(2), 953–954.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
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.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 7, 2021
1966 journal article
Geometry of Molecules. II. Diborane and Ethane
The Journal of Chemical Physics, 45(8), 2835–2847.
Sources: Crossref, NC State University Libraries
Added: May 11, 2021
1965 journal article
Helium Difluoride
Journal of the American Chemical Society, 87(16), 3769–3771.
Sources: Crossref, NC State University Libraries
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.
Sources: Crossref, NC State University Libraries
Added: March 7, 2021
1963 journal article
Gaussian Expansion of Hydrogen‐Atom Wavefunctions
The Journal of Chemical Physics, 39(2), 349–352.
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Crossref, NC State University Libraries
Added: March 7, 2021
conference paper
Configuration Interaction Calculations of Excited States
Whitten, J. L. Presented at the Deutsche Forschungsgemeinschaft Discussion Meeting, Schloss Reisensburg, Germany.
Event: Deutsche Forschungsgemeinschaft Discussion Meeting at Schloss Reisensburg, Germany
Source: NC State University Libraries
Added: January 13, 2022
Employment
Updated: June 26th, 2023 06:34
North Carolina State University Raleigh, North Carolina, US
Professor (emeritus) Dean of Phys. Sci. & Math (emeritus)
Chemistru
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