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1

Magnetite Fe3O4 (111) Surfaces: Impact of Defects on Structure, Stability, and Electronic Properties

Noh, Junghyun, Osman, Osman I, Aziz, Saadullah G., Winget, Paul, Bredas, Jean-Luc

Journal:

Chemistry of Materials

Année:

2015

Langue:

english

Fichier:

PDF, 1.63 MB

english, 2015

2

Mapping work in the arts and humanities: A participatory panel discussion

Marija Dalbello, Paul Marty, Stephen Paling, Scott Simon, John Walsh, Megan Winget, Lisl Zach, Kristin Eschenfelder

Journal:

Proceedings of the American Society for Information Science and Technology

Année:

2008

Langue:

english

Fichier:

PDF, 17 KB

english, 2008

3

Enthalpies of formation from B3LYP calculations

Paul Winget, Timothy Clark

Journal:

Journal of Computational Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 95 KB

english, 2004

4

Ground-State Electronic Structure in Charge-Transfer Complexes Based on Carbazole and Diarylamine Donors

Winget, Paul, Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2011

5

A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom

Cramer, Christopher J., Kormos, Bethany L., Winget, Paul, Audette, Vanessa M., Beebe, Jeremy M., Brauer, Carolyn S., Burdick, W. Russ, Cochran, Eric W., Eklov, Brian L., Giese, Timothy J., Jun, Yongse

Journal:

Journal of Chemical Education

Année:

2001

Langue:

english

Fichier:

PDF, 100 KB

english, 2001

6

Universal solvation model based on conductor-like screening model

Dolney, Derek M., Hawkins, Gregory D., Winget, Paul, Liotard, Daniel A., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Computational Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 329 KB

english, 2000

7

Surface Modification of Indium-Tin-Oxide Via Self-Assembly of a Donor-Acceptor Complex: A Density Functional Theory Study

Hong Li, Paul Winget, Jean-Luc Bredas

Journal:

Advanced Materials

Année:

2012

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2012

8

ChemInform Abstract: Biradical and Zwitterionic Cyclizations of Oxy-Substituted Enyne-Allenes

Christopher J. Cramer, Bethany L. Kormos, Mark Seierstad, Edward C. Sherer, Paul Winget

Journal:

Année:

2001

Fichier:

PDF, 26 KB

2001

9

The Cyclooligomerisation of Acetylene at Metal Centres

Rong Xu, Paul Winget, Timothy Clark

Journal:

European Journal of Inorganic Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 498 KB

english, 2008

10

Comments on the paper entitled “Theoretical and experimental report on the determination of oxidation potentials of dihydroxyanthracene and thioxanthens derivatives” by Riahi et al. [Chem. Phys. 337 (2007) 33–38]

Journal:

Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 168 KB

english, 2010

11

Towards a ‘‘next generation’’ neglect of diatomic differential overlap based semiempirical molecular orbital technique

Paul Winget, Cenk Selçuki, Anselm H. C. Horn, Bodo Martin, Timothy Clark

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

2003

Langue:

english

Fichier:

PDF, 419 KB

english, 2003

12

Extension of the platform of applicability of the SM5.42R universal solvation model

Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1999

Langue:

english

Fichier:

PDF, 349 KB

english, 1999

13

AM1* parameters for phosphorus, sulfur and chlorine

Paul Winget, Anselm H. C. Horn, Cenk Selçuki, Bodo Martin, Timothy Clark

Journal:

Journal of Molecular Modeling

Année:

2003

Langue:

english

Fichier:

PDF, 186 KB

english, 2003

14

AM1* parameters for aluminum, silicon, titanium and zirconium

Paul Winget, Timothy Clark

Journal:

Journal of Molecular Modeling

Année:

2005

Langue:

english

Fichier:

PDF, 3.74 MB

english, 2005

15

Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

Winget, Paul, Hawkins, Gregory D., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry B

Année:

2000

Langue:

english

Fichier:

PDF, 92 KB

english, 2000

16

Parametrization of a Universal Solvation Model for Molecules Containing Silicon

Winget, Paul, Thompson, Jason D., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 82 KB

english, 2002

17

Tuning the electronic and photophysical properties of heteroleptic iridium(iii) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective

Li, Huifang, Winget, Paul, Risko, Chad, Sears, John S., Brédas, Jean-Luc

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.89 MB

english, 2013

18

Electronic-Structure Theory of Organic Semiconductors: Charge-Transport Parameters and Metal/Organic Interfaces

Coropceanu, Veaceslav, Li, Hong, Winget, Paul, Zhu, Lingyun, Brédas, Jean-Luc

Journal:

Annual Review of Materials Research

Année:

2013

Langue:

english

Fichier:

PDF, 1.69 MB

english, 2013

19

Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

Winget, Paul, Weber, Eric J., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 145 KB

english, 2000

20

Transparent Conducting Oxides of Relevance to Organic Electronics: Electronic Structures of Their Interfaces with Organic Layers

Li, Hong, Winget, Paul, Brédas, Jean-Luc

Journal:

Chemistry of Materials

Année:

2014

Langue:

english

Fichier:

PDF, 4.53 MB

english, 2014

21

Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange

Winget, Paul, Thompson, Jason D., Xidos, James D., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Année:

2002

Langue:

english

Fichier:

PDF, 105 KB

english, 2002

22

A density functional theory investigation of the electronic structure and spin moments of magnetite

Noh, Junghyun, Osman, Osman I, Aziz, Saadullah G, Winget, Paul, Brédas, Jean-Luc

Journal:

Science and Technology of Advanced Materials

Année:

2014

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2014

23

RADIUS CONSTRAINTS FROM HIGH-SPEED PHOTOMETRY OF 20 LOW-MASS WHITE DWARF BINARIES

Hermes, J. J., Brown, Warren R., Kilic, Mukremin, Gianninas, A., Chote, Paul, Sullivan, D. J., Winget, D. E., Bell, Keaton J., Falcon, R. E., Winget, K. I., Mason, Paul A., Harrold, Samuel T., Montgom

Journal:

The Astrophysical Journal

Année:

2014

Langue:

english

Fichier:

PDF, 2.33 MB

english, 2014

24

Biradical and Zwitterionic Cyclizations of Oxy-Substituted Enyne-Allenes

Cramer, Christopher J., Kormos, Bethany L., Seierstad, Mark, Sherer, Edward C., Winget, Paul

Journal:

Organic Letters

Année:

2001

Langue:

english

Fichier:

PDF, 75 KB

english, 2001

25

Prediction of Soil Sorption Coefficients Using a Universal Solvation Model

Winget, Paul, Cramer, Christopher J., Truhlar, Donald G.

Journal:

Environmental Science & Technology

Année:

2000

Langue:

english

Fichier:

PDF, 97 KB

english, 2000

26

Reductive Dechlorination of 1,1,2,2-Tetrachloroethane

Arnold, William A., Winget, Paul, Cramer, Christopher J.

Journal:

Environmental Science & Technology

Année:

2002

Langue:

english

Fichier:

PDF, 116 KB

english, 2002

27

Reductive Dechlorination of 1,1,2,2-Tetrachloroethane

Arnold, William A., Winget, Paul, Cramer, Christopher J.

Journal:

Environmental Science & Technology

Année:

2002

Fichier:

PDF, 13 KB

2002

28

Binding Modes of Fluorinated Benzylphosphonic Acids on the Polar ZnO Surface and Impact on Work Function

Wood, Christopher, Li, Hong, Winget, Paul, Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 1.39 MB

english, 2012

29

Tailoring Electron-Transfer Barriers for Zinc Oxide/C 60 Fullerene Interfaces

Schulz, Philip, Kelly, Leah L., Winget, Paul, Li, Hong, Kim, Hyungchul, Ndione, Paul F., Sigdel, Ajaya K., Berry, Joseph J., Graham, Samuel, Brédas, Jean-Luc, Kahn, Antoine, Monti, Oliver L. A.

Journal:

Advanced Functional Materials

Année:

2014

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2014

30

Reduction of Nitrosobenzenes and N -Hydroxylanilines by Fe(II) Species: Elucidation of the Reaction Mechanism

Colón, Dalizza, Weber, Eric J., Anderson, James L., Winget, Paul, Suárez, Luis A.

Journal:

Environmental Science & Technology

Année:

2006

Langue:

english

Fichier:

PDF, 155 KB

english, 2006

31

Comments on the Paper Entitled “Density-Functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment” by Riahi et al. (Anal. Lett, 40: 2574–2588, 2007)

Journal:

Analytical Letters

Année:

2012

Langue:

english

Fichier:

PDF, 88 KB

english, 2012

32

MIDIX basis set for the lithium atom: Accurate geometries and atomic partial charges for lithium compounds with minimal computational cost

D. Thompson, Jason, Winget, Paul, G. Truhlar, Donald

Journal:

Année:

2001

Langue:

english

Fichier:

PDF, 116 KB

english, 2001

33

Defect-Driven Interfacial Electronic Structures at an Organic/Metal-Oxide Semiconductor Heterojunction

Winget, Paul, Schirra, Laura K., Cornil, David, Li, Hong, Coropceanu, Veaceslav, Ndione, Paul F., Sigdel, Ajaya K., Ginley, David S., Berry, Joseph J., Shim, Jaewon, Kim, Hyungchui, Kippelen, Bernard,

Journal:

Advanced Materials

Année:

2014

Langue:

english

Fichier:

PDF, 771 KB

english, 2014

34

Integer Charge Transfer and Hybridization at an Organic Semiconductor/Conductive Oxide Interface

Gruenewald, Marco, Schirra, Laura K., Winget, Paul, Kozlik, Michael, Ndione, Paul F., Sigdel, Ajaya K., Berry, Joseph J., Forker, Roman, Brédas, Jean-Luc, Fritz, Torsten, Monti, Oliver L. A.

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2015

35

COMMENTS ON THE PAPER ENTITLED DETERMINATION OF THE OXIDATION POTENTIALS OF PYROGALLOL AND SOME OF ITS DERIVATIVES: THEORY AND EXPERIMENT by Riahi et al. [J Theoret Comput Chem 6(2):331, 2007]

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 81 KB

english, 2011

36

SPIE Proceedings [SPIE SPIE Organic Photonics + Electronics - San Diego, California, United States (Sunday 17 August 2014)] Organic Light Emitting Materials and Devices XVIII - Theoretical investigation of the degradation mechanisms in host and guest molecules used in OLED active layers

So, Franky, Adachi, Chihaya, Winget, Paul, Hong, Minki, Brédas, Jean-Luc

Année:

2014

Langue:

english

Fichier:

PDF, 342 KB

english, 2014

37

Electronic Structure of the Perylene–Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

Li, Jingrui, Li, Hong, Winget, Paul, Brédas, Jean-Luc

Journal:

The Journal of Physical Chemistry C

Année:

2015

Langue:

english

Fichier:

PDF, 2.38 MB

english, 2015

38

Spectroscopy and control of near-surface defects in conductive thin film ZnO

Kelly, Leah L, Racke, David A, Schulz, Philip, Li, Hong, Winget, Paul, Kim, Hyungchul, Ndione, Paul, Sigdel, Ajaya K, Brédas, Jean-Luc, Berry, Joseph J, Graham, Samuel, Monti, Oliver L A

Journal:

Journal of Physics Condensed Matter

Année:

2016

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2016

39

In-Situ Leaching of Crownpoint, New Mexico, Uranium Ore: Part 6-Section 9 Pilot Test

Vogt, Thomas C., Strom, E. Thomas, Venuto, Paul B., Winget, James E., Scoggins, M.W.

Journal:

Journal of Petroleum Technology

Année:

1984

Langue:

english

Fichier:

PDF, 860 KB

english, 1984

40

Evolutionary Timescale of the Pulsating White Dwarf G117-B15A: The Most Stable Optical Clock Known

Kepler, S. O., Mukadam, Anjum, Winget, D. E., Nather, R. E., Metcalfe, T. S., Reed, M. D., Kawaler, S. D., Bradley, Paul A.

Journal:

The Astrophysical Journal

Année:

2000

Langue:

english

Fichier:

PDF, 57 KB

english, 2000

41

Effect of Substituents on the Electronic Structure and Degradation Process in Carbazole Derivatives for Blue OLED Host Materials

Hong, Minki, Ravva, Mahesh Kumar, Winget, Paul, Brédas, Jean-Luc

Journal:

Chemistry of Materials

Année:

2016

Langue:

english

Fichier:

PDF, 1.29 MB

english, 2016

42

Work function reduction by a redox-active organometallic sandwich complex

Hyla, Alexander S., Winget, Paul, Li, Hong, Risko, Chad, Brédas, Jean-Luc

Journal:

Organic Electronics

Année:

2016

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2016

43

HST AND OPTICAL DATA REVEAL WHITE DWARF COOLING, SPIN, AND PERIODICITIES IN GW LIBRAE 3-4 YEARS AFTER OUTBURST

Szkody, Paula, Mukadam, Anjum S., Gänsicke, Boris T., Henden, Arne, Sion, Edward M., Townsley, Dean, Chote, Paul, Harmer, Diane, Harpe, Eric J., Hermes, J. J., Sullivan, Denis J., Winget, D. E.

Journal:

The Astrophysical Journal

Année:

2012

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2012

44

Reduction of the Work Function of Gold by N-Heterocyclic Carbenes

Kim, Hye Kyung, Hyla, Alexander S., Winget, Paul, Li, Hong, Wyss, Chelsea M., Jordan, Abraham J., Larrain, Felipe A., Sadighi, Joseph P., Fuentes-Hernandez, Canek, Kippelen, Bernard, Brédas, Jean-Luc,

Journal:

Chemistry of Materials

Année:

2017

Langue:

english

Fichier:

PDF, 1.94 MB

english, 2017

45

Impact of Hydroxylation and Hydration on the Reactivity of α-Fe 2 O 3 (0001) and (11¯02) Surfaces under Environmental and Electrochemical Conditions

Noh, Junghyun, Li, Hong, Osman, Osman I., Aziz, Saadullah G., Winget, Paul, Brédas, Jean-Luc

Journal:

Advanced Energy Materials

Année:

2018

Langue:

english

Fichier:

PDF, 2.69 MB

english, 2018