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1

Ab initio theory and calculations of X-ray spectra

John J. Rehr, Joshua J. Kas, Micah P. Prange, Adam P. Sorini, Yoshinari Takimoto, Fernando Vila

Journal:

Comptes Rendus Physique

Year:

2009

File:

PDF, 253 KB

2009

2

Relationship between electronic and crystal structure in Cu–Ni–Co–Mn–O spinels: Part B: Binding energy anomaly in Cu1+ photoemission spectrum

Dmitry A. Kukuruznyak, Jerome G. Moyer, Michael S. Prowse, Nam Nguyen, John. J. Rehr, Fumio S. Ohuchi

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2006

Language:

english

File:

PDF, 319 KB

english, 2006

3

Electronic Fingerprints of DNA Bases on Graphene

Ahmed, Towfiq, Kilina, Svetlana, Das, Tanmoy, Haraldsen, Jason T., Rehr, John J., Balatsky, Alexander V.

Journal:

Year:

2012

Language:

english

File:

PDF, 2.73 MB

english, 2012

4

Many-body aspects of the near-edge structure in x-ray absorption

Stern, Edward A., Rehr, John J.

Journal:

Physical Review B

Year:

1983

Language:

english

File:

PDF, 223 KB

english, 1983

5

Resonant Inelastic X-ray Scattering of Molybdenum Oxides and Sulfides

Thomas, Rowena, Kas, Josh, Glatzel, Pieter, Al Samarai, Mustafa, de Groot, Frank M. F., Alonso Mori, Roberto, Kavčič, Matjaž, Zitnik, Matjaz, Bucar, Klemen, Rehr, John J., Tromp, Moniek

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.40 MB

english, 2015

6

Prospective evaluation of medication-related clinical decision support over-rides in the intensive care unit

Wong, Adrian, Amato, Mary G, Seger, Diane L, Rehr, Christine, Wright, Adam, Slight, Sarah P, Beeler, Patrick E, Orav, E. John, Bates, David W

Journal:

BMJ Quality & Safety

Year:

2018

Language:

english

File:

PDF, 262 KB

english, 2018

7

Refinement of a Model for the Nitrogenase MoFe Cluster Using Single-Crystal Mo and Fe EXAFS

Prof. Stephen P. Cramer, Jie Chen, Jason Christiansen, Nino Campobasso, Jeffrey T. Bolin, Roland C. Tittsworth, Brian J. Hales, John J. Rehr

Journal:

Angewandte Chemie International Edition

Year:

1993

Language:

english

File:

PDF, 714 KB

english, 1993

8

Preface

Jose Mustre de León, Edward A. Stern, Dale E. Sayers, Yanjun Ma, John J. Rehr

Journal:

Physica B: Condensed Matter

Year:

1989

Language:

english

File:

PDF, 151 KB

english, 1989

9

Resonance anomalous surface X-ray scattering

Andreas Menzel, Kee-Chul Chang, Vladimir Komanicky, Hoydoo You, Yong S. Chu, Yuriy V. Tolmachev, John J. Rehr

Journal:

Radiation Physics and Chemistry

Year:

2006

Language:

english

File:

PDF, 570 KB

english, 2006

10

Regression of Perianeurysmal Fibrosis and Ureteral Dilation following Endovascular Repair of Inflammatory Abdominal Aortic Aneurysm

Thomas F. Rehring, David C. Brewster, John A. Kaufman, Chien-Min Fan, Stuart C. Geller

Journal:

Annals of Vascular Surgery

Year:

2001

Language:

english

File:

PDF, 354 KB

english, 2001

11

Materials science: Nanostructures in a new league

Journal:

Year:

2006

Language:

english

File:

PDF, 168 KB

english, 2006

12

Basis set effects on the hyperpolarizability of CHCl[sub 3]: Gaussian-type orbitals, numerical basis sets and real-space grids

Vila, Fernando D., Strubbe, David A., Takimoto, Yoshinari, Andrade, Xavier, Rubio, Angel, Louie, Steven G., Rehr, John J.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.32 MB

english, 2010

13

L-edge XANES analysis of photoexcited metal complexes in solution

van der Veen, Renske M., Kas, Joshua J., Milne, Christopher J., Pham, Van-Thai, Nahhas, Amal El, Lima, Frederico A., Vithanage, Dimali A., Rehr, John J., Abela, Rafael, Chergui, Majed

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.85 MB

english, 2010

14

Coordination chemistry of Ti(IV) in silicate glasses and melts: I. XAFS study of titanium coordination in oxide model compounds

François Farges, Gordon E. Brown Jr., John J. Rehr

Journal:

Geochimica et Cosmochimica Acta

Year:

1996

Language:

english

File:

PDF, 1.79 MB

english, 1996

15

Coordination chemistry of Ti(IV) in silicate glasses and melts: II. Glasses at ambient temperature and pressure

François Farges, Gordon E. Brown Jr., Alexandra Navrotsky, Hao Gan, John J. Rehr

Journal:

Geochimica et Cosmochimica Acta

Year:

1996

Language:

english

File:

PDF, 1.60 MB

english, 1996

16

Coordination chemistry of Ti(IV) in silicate glasses and melts: III. Glasses and melts from ambient to high temperatures

François Farges, Gordon E. Brown Jr., Alexandra Navrotsky, Hao Gan, John R. Rehr

Journal:

Geochimica et Cosmochimica Acta

Year:

1996

Language:

english

File:

PDF, 1.13 MB

english, 1996

17

Parameter-free calculations of X-ray spectra with FEFF9

Rehr, John J., Kas, Joshua J., Vila, Fernando D., Prange, Micah P., Jorissen, Kevin

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.45 MB

english, 2010

18

Sensitivity of Pt x-ray absorption near edge structure to the morphology of small Pt clusters

Ankudinov, A. L., Rehr, J. J., Low, John J., Bare, Simon R.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 388 KB

english, 2002

19

Scientific Computing in the Cloud

Rehr, John, Vila, Fernando, Gardner, Jeffrey, Svec, Lukas, Prange, Micah

Journal:

Computing in Science & Engineering

Year:

2011

Language:

english

File:

PDF, 2.12 MB

english, 2011

20

Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites

Guzzo, Matteo, Lani, Giovanna, Sottile, Francesco, Romaniello, Pina, Gatti, Matteo, Kas, Joshua J., Rehr, John J., Silly, Mathieu G., Sirotti, Fausto, Reining, Lucia

Journal:

Physical Review Letters

Year:

2011

Language:

english

File:

PDF, 221 KB

english, 2011

21

Effect of Hydrogen Adsorption on the X-Ray Absorption Spectra of Small Pt Clusters

Ankudinov, A. L., Rehr, J. J., Low, John, Bare, Simon R.

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 81 KB

english, 2001

22

Operando Effects on the Structure and Dynamics of Pt n Sn m /γ-Al 2 O 3 from Ab Initio Molecular Dynamics and X-ray Absorption Spectra

Vila, Fernando D., Rehr, John J., Kelly, Shelly D., Bare, Simon R.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 3.40 MB

english, 2013

23

Experimental (XAS, STEM, TPR, and XPS) and Theoretical (DFT) Characterization of Supported Rhenium Catalysts

Bare, Simon R., Kelly, Shelly D., D.Vila, Fernando, Boldingh, Edwin, Karapetrova, E., Kas, Josh, Mickelson, George E., Modica, Frank S., Yang, Ning, Rehr, John J.

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.68 MB

english, 2011

24

Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO – ) in Aqueous Solutions

Brown, Matthew A., Vila, Fernando, Sterrer, Martin, Thürmer, Stephan, Winter, Bernd, Ammann, Markus, Rehr, John J., van Bokhoven, Jeroen A.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 305 KB

english, 2012

25

Critical review: Effects of complex interactions on structure and dynamics of supported metal catalysts

Frenkel, Anatoly I., Cason, Michael W., Elsen, Annika, Jung, Ulrich, Small, Matthew W., Nuzzo, Ralph G., Vila, Fernando D., Rehr, John J., Stach, Eric A., Yang, Judith C.

Journal:

Journal of Vacuum Science & Technology A Vacuum Surfaces and Films

Year:

2014

Language:

english

File:

PDF, 4.66 MB

english, 2014

26

Atherosclerotic risk factor control in patients with peripheral arterial disease

Rehring, Thomas F., Sandhoff, Brian G., Stolcpart, Ryan S., Merenich, John A., Hollis, H. Whitton

Journal:

Journal of Vascular Surgery

Year:

2005

Language:

english

File:

PDF, 148 KB

english, 2005

27

Effect of a clinical pharmacy service on lipid control in patients with peripheral arterial disease

Rehring, Thomas F., Stolcpart, Ryan S., Sandhoff, Brian G., Merenich, John A., Hollis, H. Whitton

Journal:

Journal of Vascular Surgery

Year:

2006

Language:

english

File:

PDF, 90 KB

english, 2006

28

Utility and reliability of endovascular aortouniiliac with femorofemoral crossover graft for aortoiliac aneurysmal disease

Rehring, Thomas F, Brewster, David C, Cambria, Richard P, Kaufman, John A, Geller, Stuart C, Fan, Chieh-Min, Gertler, Jonathan P, LaMuraglia, Glenn M, Abbott, William M

Journal:

Journal of Vascular Surgery

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

29

Multiple satellites in materials with complex plasmon spectra: From graphite to graphene

Guzzo, Matteo, Kas, Joshua J., Sponza, Lorenzo, Giorgetti, Christine, Sottile, Francesco, Pierucci, Debora, Silly, Mathieu G., Sirotti, Fausto, Rehr, John J., Reining, Lucia

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 802 KB

english, 2014

30

Importance of Multiple-Scattering Phenomena in XAS Structural Determinations of [Ni(CN) 4 ] 2- in Condensed Phases

Muñoz-Páez, Adela, Díaz-Moreno, Sofía, Sánchez Marcos, Enrique, Rehr, John J.

Journal:

Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 115 KB

english, 2000

31

X-ray Emission Spectroscopy of Nitrogen-Rich Compounds

Vila, Fernando D., Jach, Terrence, Elam, W. T., Rehr, John J., Denlinger, J. D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.88 MB

english, 2011

32

Theoretical chemical contribution to the simulation of the LIII X-ray absorption edges of uranyl, neptunyl and osmyl hydrates and hydroxides

Den Auwer, Christophe, Guillaumont, Dominique, Guilbaud, Philippe, Conradson, Steven D., Rehr, John J., Ankudinov, Alexi, Simoni, Eric

Journal:

New Journal of Chemistry

Year:

2004

Language:

english

File:

PDF, 424 KB

english, 2004

33

[IEEE 2012 IEEE 8th International Conference on E-Science (e-Science) - Chicago, IL, USA (2012.10.8-2012.10.12)] 2012 IEEE 8th International Conference on E-Science - High-performance computing without commitment: SC2IT: A cloud computing interface that makes computational science available to non-specialists

Jorissen, Kevin, Johnson, William, Vila, Fernando D., Rehr, John J.

Year:

2012

Language:

english

File:

PDF, 571 KB

english, 2012

34

Real space calculation of optical constants from optical to x-ray frequencies

Prange, M. P., Rehr, J. J., Rivas, G., Kas, J. J., Lawson, John W.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 420 KB

english, 2009

35

Analysis of experimental extended x-ray-absorption fine-structure (EXAFS) data using calculated curved-wave, multiple-scattering EXAFS spectra

Mustre, Jose, Yacoby, Yizhak, Stern, Edward A., Rehr, John J.

Journal:

Physical Review B

Year:

1990

Language:

english

File:

PDF, 525 KB

english, 1990

36

(100) interface

McCarthy, Maureen I., Schenter, Gregory K., Chacon-Taylor, Monique R., Rehr, John J., Brown, Gordon E.

Journal:

Physical Review B

Year:

1997

Language:

english

File:

PDF, 425 KB

english, 1997

37

Polarization Dependent High Energy Resolution X-ray Absorption Study of Dicesium Uranyl Tetrachloride

Vitova, Tonya, Green, Jennifer C., Denning, Robert G., Löble, Matthias, Kvashnina, Kristina, Kas, Joshua J., Jorissen, Kevin, Rehr, John J., Malcherek, Thomas, Denecke, Melissa A.

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.54 MB

english, 2015

38

New Developments in FEFF: FEFF9 and JFEFF

Jorissen, Kevin, Rehr, John J

Journal:

Journal of Physics Conference Series

Year:

2013

Language:

english

File:

PDF, 996 KB

english, 2013

39

Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations

Fister, Timothy T., Nagle, Kenneth P., Vila, Fernando D., Seidler, Gerald T., Hamner, Christopher, Cross, Julie O., Rehr, John J.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 342 KB

english, 2009

40

Effects of Adsorbate Coverage and Bond-Length Disorder on the d-Band Center of Carbon-Supported Pt Catalysts

Small, Matthew W., Kas, Joshua J., Kvashnina, Kristina O., Rehr, John J., Nuzzo, Ralph G., Tromp, Moniek, Frenkel, Anatoly I.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

41

Correlation dynamics and enhanced signals for the identification of serial biomolecules and DNA bases

Ahmed, Towfiq, Haraldsen, Jason T, Rehr, John J, Di Ventra, Massimiliano, Schuller, Ivan, Balatsky, Alexander V

Journal:

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

42

Modeling the Optical Behavior of Complex Organic Media: From Molecules to Materials

Sullivan, Philip A., Rommel, Harrison L., Takimoto, Yoshinari, Hammond, Scott R., Bale, Denise H., Olbricht, Benjamin C., Liao, Yi, Rehr, John, Eichinger, Bruce E., Jen, Alex K.-Y., Reid, Philip J., D

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.42 MB

english, 2009

43

Intensity oscillations in the carbon 1s ionization cross sections of 2-butyne

Carroll, Thomas X., Zahl, Maria G., Bo̸rve, Knut J., Sæthre, Leif J., Decleva, Piero, Ponzi, Aurora, Kas, Joshua J., Vila, Fernando D., Rehr, John J., Thomas, T. Darrah

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 602 KB

english, 2013

44

Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts

Elsen, Annika, Jung, Ulrich, Vila, Fernando D., Li, Yuanyuan, Safonova, Olga, Thomas, Rowena, Tromp, Moniek, Rehr, John J., Nuzzo, Ralph G, Frenkel, Anatoly I

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

45

Efficient implementation of core-excitation Bethe–Salpeter equation calculations

Gilmore, K., Vinson, John, Shirley, E.L., Prendergast, D., Pemmaraju, C.D., Kas, J.J., Vila, F.D., Rehr, J.J.

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 484 KB

english, 2015

46

Practical and Sustainable Water Supply: Making the Most of What You Have

Rehring, John, DiNatale, Kelly, Witter, Steve, Borchert, Claudia

Journal:

Proceedings of the Water Environment Federation

Year:

2008

Language:

english

File:

PDF, 1.21 MB

english, 2008

47

Real-space multiple-scattering Hubbard model calculations for d - and f -state materials

Vorwerk, Christian, Jorissen, Kevin, Rehr, John, Ahmed, Towfiq

Journal:

Journal of Synchrotron Radiation

Year:

2015

Language:

english

File:

PDF, 1004 KB

english, 2015

48

Utility and reliability of endovascular aortouniiliac with femorofemoral crossover graft for aortoiliac aneurysmal disease

Rehring, Thomas F., Brewster, David C., Cambria, Richard P., Kaufman, John A., Geller, Stuart C., Fan, Chieh-Min, Gertler, Jonathan P., LaMuraglia, Glenn M., Abbott, William M.

Journal:

Journal of Vascular Surgery

Year:

2000

Language:

english

File:

PDF, 104 KB

english, 2000

49

Improvements in modeling EXAFS with many-pole self-energy and FEFF 8.5

Newville, Matthew, Kas, Josh J, Rehr, John J

Journal:

Journal of Physics Conference Series

Year:

2009

Language:

english

File:

PDF, 588 KB

english, 2009

50

Full-Spectrum Calculations of EELS, XAS and Optical Constants

Journal:

Microscopy and Microanalysis

Year:

2004

Language:

english

File:

PDF, 169 KB

english, 2004

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