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51

Semiconducting layered technetium dichalcogenides: insights from first-principles

Weck, Philippe F., Kim, Eunja, Czerwinski, Kenneth R.

Journal:

Dalton Transactions

Year:

2013

Language:

english

File:

PDF, 1.96 MB

english, 2013

52

Structural evolution and properties of subnanometer Tcn (n = 2–15) clusters

Weck, Philippe F., Kim, Eunja, Poineau, Frédéric, Czerwinski, Kenneth R.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

53

Diperoxo Pertechnetic Acid Characterized by Spectroscopic and Quantum Chemical Studies

Poineau, Frederic, Weck, Philippe F., Burton-Pye, Benjamin P., Kim, Eunja, Francesconi, Lynn C., Sattelberger, Alfred P., German, Konstantin E., Czerwinski, Kenneth R.

Journal:

European Journal of Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 664 KB

english, 2013

54

Mechanism of fullerene hydrogenation by polyamines: Ab initio density functional calculations

Kim, Eunja, Weck, Philippe F., Berber, Savas, Tománek, David

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 389 KB

english, 2008

55

endohedral metalofullerenes: First-principles predictions

Weck, Philippe F., Kim, Eunja, Czerwinski, Kenneth R., Tománek, David

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 365 KB

english, 2010

56

Nuclear forward scattering and first-principles studies of the iron oxide phase

Kothapalli, Karunakar, Kim, Eunja, Kolodziej, Tomasz, Weck, Philippe F., Alp, Ercan E., Xiao, Yuming, Chow, Paul, Kenney-Benson, C., Meng, Yue, Tkachev, Sergey, Kozlowski, Andrzej, Lavina, Barbara, Zh

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 643 KB

english, 2014

57

Speciation of technetium peroxo complexes in sulfuric acid revisited

Poineau, Frederic, German, Konstantin E., Burton-Pye, Benjamin P., Weck, Philippe F., Kim, Eunja, Kriyzhovets, Olga, Safonov, Aleksey, Ilin, Viktor, Francesconi, Lynn C., Sattelberger, Alfred P., Czer

Journal:

Journal of Radioanalytical and Nuclear Chemistry

Year:

2015

Language:

english

File:

PDF, 403 KB

english, 2015

58

Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO 2 surfaces

Weck, Philippe F., Kim, Eunja, Biedermann, Grant W.

Journal:

Year:

2015

Language:

english

File:

PDF, 2.53 MB

english, 2015

59

Density Functional Analysis of the Trigonal Uranyl Equatorial Coordination in Hexahomotrioxacalix[3]arene-based Macrocyclic Complexes

Weck, Philippe F., Kim, Eunja, Masci, Bernardo, Thuéry, Pierre, Czerwinski, Kenneth R.

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 3.93 MB

english, 2010

60

Electron- and proton-induced ionization of pyrimidine

Champion, Christophe, Quinto, Michele A., Weck, Philippe F.

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2015

Language:

english

File:

PDF, 283 KB

english, 2015

61

Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis

Weck, Philippe F., Kim, Eunja

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 1.57 MB

english, 2015

62

Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory

Weck, Philippe F., Kim, Eunja, Jové-Colón, Carlos F.

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 1.88 MB

english, 2015

63

Low energy electrons and swift ion track structure in PADC

Fromm, Michel, Quinto, Michele A., Weck, Philippe F., Champion, Christophe

Journal:

Radiation Physics and Chemistry

Year:

2015

Language:

english

File:

PDF, 1.49 MB

english, 2015

64

On the mechanical stability of uranyl peroxide hydrates: implications for nuclear fuel degradation

Weck, Philippe F, Kim, Eunja, Buck, Edgar C

Journal:

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

65

Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory

Weck, Philippe F., Kim, Eunja, Tikare, Veena, Mitchell, John A.

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 708 KB

english, 2015

66

Discovery of the recoverable high-pressure iron oxide Fe₄O₅

Barbara Lavina, Przemyslaw Dera, Eunja Kim, Yue Meng, Robert T. Downs, Philippe F. Weck, Stephen R. Sutton and Yusheng Zhao

Journal:

Proceedings of the National Academy of Sciences

Year:

2011

Language:

english

File:

PDF, 1009 KB

english, 2011

67

Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form

Johnson, Timothy J., Sweet, Lucas E., Meier, David E., Mausolf, Edward J., Kim, Eunja, Weck, Philippe F., Buck, Edgar C., McNamara, Bruce K.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.79 MB

english, 2015

68

CT-based intravenous thrombolysis 3-4·5 hours after acute ischemic stroke in clinical practice

Sarikaya, Hakan, Fischer, Andrea, Valko, Philipp O, Weck, Anja, Braun, Julia, Georgiadis, Dimitrios, Baumgartner, Ralf W

Journal:

Neurological Research

Year:

2011

Language:

english

File:

PDF, 127 KB

english, 2011

69

Van der Waals forces and Confinement in Carbon Nanopores: Interaction between CH4, COOH, NH3, OH, SH and Single-Walled Carbon Nanotubes

Weck, Philippe F., Kim, Eunja, Wang, Yifeng

Journal:

Chemical Physics Letters

Year:

2016

Language:

english

File:

PDF, 1.35 MB

english, 2016

70

Powder X-ray diffraction of Metastudtite, (UO2)O2(H2O)2

Rodriguez, Mark A., Weck, Philippe E., Sugar, Joshua D., Kulp, Thomas J.

Journal:

Powder Diffraction

Year:

2016

Language:

english

File:

PDF, 94 KB

english, 2016

71

Characterization of pentavalent and hexavalent americium complexes in nitric acid using X-ray absorption fine structure spectroscopy and first-principles modeling

Riddle, Catherine, Czerwinski, Kenneth, Kim, Eunja, Paviet, Patricia, Weck, Philippe, Poineau, Frederic, Conradson, Steven

Journal:

Journal of Radioanalytical and Nuclear Chemistry

Year:

2016

Language:

english

File:

PDF, 990 KB

english, 2016

72

Ionization and capture in water: a multi-differential cross sections study

Champion, Christophe, Galassi, Mariel E, Weck, Philippe F, Fojón, Omar, Hanssen, Jocelyn, Rivarola, Roberto D

Journal:

Journal of Physics Conference Series

Year:

2012

Language:

english

File:

PDF, 360 KB

english, 2012

73

ChemInform Abstract: X-Ray Crystallographic and First-Principles Theoretical Studies of K 2 [TcOCl 5 ] and UV/Vis Investigation of the [TcOCl 5 ] 2- and [TcOCl 4 ] - Ions.

Johnstone, Erik V., Weck, Philippe F., Poineau, Frederic, Kim, Eunja, Forster, Paul M., Sattelberger, Alfred P., Czerwinski, Kenneth R.

Journal:

Year:

2013

Language:

english

File:

PDF, 20 KB

english, 2013

74

SPIE Proceedings [SPIE Saratov Fall Meeting 2000 - Saratov, Russia (Thursday 18 January 2001)] Saratov Fall Meeting 2000: Laser Physics and Photonics; and Spectroscopy and Molecular Modeling - Vibrational effects in the (e,2e) ionization of diatomic targets by fast electron impact

Joulakian, Boghos B., Weck, Philippe, Derbov, Vladimir L., Melnikov, Leonid A., Babkov, Lev M.

Year:

2001

Language:

english

File:

PDF, 409 KB

english, 2001

75

Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO2 and Ce2O3

Weck, Philippe F, Kim, Eunja

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 6.74 MB

english, 2016

76

Uncloaking the Thermodynamics of the Studtite to Metastudtite Shear-Induced Transformation

Weck, Philippe F., Kim, Eunja

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 1.86 MB

english, 2016

77

Technetium incorporation in scheelite: insights from first-principles

Ackerman, Matthew, Kim, Eunja, Weck, Philippe F., Chernesky, Wendy, Czerwinski, Kenneth R.

Journal:

Dalton Transactions

Year:

2016

Language:

english

File:

PDF, 2.42 MB

english, 2016

78

Energetics of Sn2+ isomorphic substitution into hydroxylapatite: First-principles Predictions

Weck, Philippe F, Kim, Eunja

Journal:

Year:

2016

Language:

english

File:

PDF, 1.53 MB

english, 2016

79

Raman spectroscopic study of cyclopentane at high pressure

Tkachev, Sergey N., Pravica, Michael, Kim, Eunja, Weck, Philippe F.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 760 KB

english, 2009

80

Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: A first-principles study

Chang, Kiseok, Kim, Eunja, Weck, Philippe F., Tománek, David

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 641 KB

english, 2011

81

Density Functional Analysis of Fluorite-Structured (Ce, Zr)O 2 /CeO 2 Interfaces

Weck, Philippe F., Juan, Pierre-Alexandre, Dingreville, Rémi, Kim, Eunja

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 3.56 MB

english, 2017

82

Monte Carlo simulation of proton track structure in biological matter

Michele A. Quinto,Juan M. Monti,Philippe F. Weck…

Journal:

The European Physical Journal D / Atomic, Molecular, Optical and Plasma Physics

Year:

2017

Language:

english

File:

PDF, 605 KB

english, 2017

83

Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements

Weck, Philippe F., Kim, Eunja, Wang, Yifeng, Kruichak, Jessica N., Mills, Melissa M., Matteo, Edward N., Pellenq, Roland J.-M.

Journal:

Scientific Reports

Year:

2017

Language:

english

File:

PDF, 1.77 MB

english, 2017

84

Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion

Kim, Eunja, Weck, Philippe F., Borjas, Rosendo, Poineau, Frederic

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 968 KB

english, 2018

85

Phosphorus Dimerization in Gallium Phosphide at High Pressure

Lavina, Barbara, Kim, Eunja, Cynn, Hyunchae, Weck, Philippe F., Seaborg, Kelly, Siska, Emily, Meng, Yue, Evans, William

Journal:

Inorganic Chemistry

Year:

2018

Language:

english

File:

PDF, 1.40 MB

english, 2018

86

Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide

Weck, Philippe F., Cochrane, Kyle R., Root, Seth, Lane, J. Matthew D., Shulenburger, Luke, Carpenter, John H., Sjostrom, Travis, Mattsson, Thomas R., Vogler, Tracy J.

Journal:

Physical Review B

Year:

2018

Language:

english

File:

PDF, 1.51 MB

english, 2018

87

: A density functional perturbation theory study

Weck, Philippe F., Kim, Eunja, Greathouse, Jeffery A., Gordon, Margaret E., Bryan, Charles R.

Journal:

Chemical Physics Letters

Year:

2018

Language:

english

File:

PDF, 818 KB

english, 2018

88

High-pressure-assisted X-ray-induced damage as a new route for chemical and structural synthesis

Evlyukhin, Egor, Kim, Eunja, Goldberger, David, Cifligu, Petrika, Schyck, Sarah, Weck, Philippe F., Pravica, Michael

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.35 MB

english, 2018

89

Infrared and Raman spectroscopy of α-ZrW 2 O 8 : A comprehensive density functional perturbation theory and experimental study

Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, Kim, Eunja

Journal:

Journal of Raman Spectroscopy

Year:

2018

Language:

english

File:

PDF, 984 KB

english, 2018

90

Zirconium tetrachloride revisited

Borjas Nevarez, Rosendo, Balasekaran, Samundeeswari Mariappan, Kim, Eunja, Weck, Philippe, Poineau, Frederic

Journal:

Acta Crystallographica Section C Structural Chemistry

Year:

2018

Language:

english

File:

PDF, 318 KB

english, 2018

91

Cover Image

Weck, Philippe F., Gordon, Margaret E., Greathouse, Jeffery A., Bryan, Charles R., Meserole, Stephen P., Rodriguez, Mark A., Payne, Clay, Kim, Eunja

Journal:

Journal of Raman Spectroscopy

Year:

2018

File:

PDF, 278 KB

2018

92

First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr 2 (WO 4 )(PO 4 ) 2

Weck, Philippe F., Kim, Eunja, Gordon, Margaret E., Greathouse, Jeffery A., Dingreville, Rémi, Bryan, Charles R.

Journal:

Year:

2018

Language:

english

File:

PDF, 1.82 MB

english, 2018

93

Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations

Borjas Nevarez, Rosendo, Kim, Eunja, Childs, Bradley C., Braband, Henrik, Bigler, Laurent, Stalder, Urs, Alberto, Roger, Weck, Philippe F., Poineau, Frederic

Journal:

SN Applied Sciences

Year:

2019

File:

PDF, 1.24 MB

2019

94

Auger electron emission in proton-induced interactions in living matter: A TILDA-V Monte Carlo tracking

Quinto, Michele Arcangelo, Monti, Juan Manuel, Alcocer Avila, Mario Enrique, Weck, Philippe F., Fojón, Omar Ariel, Rivarola, Roberto Daniel, Champion, Christophe

Journal:

X-Ray Spectrometry

Year:

2019

Language:

english

File:

PDF, 528 KB

english, 2019

95

Elucidating Structure-Spectral Properties Relationships of Negative Thermal Expansion Zr 2 (WO 4 )(PO 4 ) 2 : A First-Principles Study with Experimental Validation

Weck, Philippe F., Kim, Eunja, Gordon, Margaret E., Greathouse, Jeffery A., Meserole, Stephen P, Bryan, Charles R.

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 2.75 MB

english, 2019

96

Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface

Greathouse, Jeffery A, Weck, Philippe F, Gordon, Margaret E, Kim, Eunja, Bryan, Charles R

Journal:

Journal of Physics Condensed Matter

Year:

2020

File:

PDF, 3.50 MB

2020

97

Structure–thermodynamics relationship of schoepite from first-principles

Weck, Philippe F., Jové-Colón, Carlos F., Kim, Eunja

Journal:

Physical Chemistry Chemical Physics

Year:

2019

File:

PDF, 3.90 MB

2019

98

-Zr(WO4)2: A density functional theory study

Kim, Eunja, Weck, Philippe F., Greathouse, Jeffery A., Gordon, Margaret E., Bryan, Charles R.

Journal:

Chemical Physics Letters

Year:

2020

File:

PDF, 1.35 MB

2020

99

: A structural analog of

Duwal, Sakun, McCoy, Chad A., Weck, Philippe F., Kalita, Patricia, Hanshaw, Heath L., Cochrane, Kyle, Ao, Tommy, Root, Seth

Journal:

Physical Review B

Year:

2020

File:

PDF, 1.69 MB

2020

100

Crystal and Electronic Structures of A 2 NaIO 6 Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization

OâSullivan, Sarah E., Montoya, Eduardo, Sun, Shi-Kuan, George, Jonathan, Kirk, Cameron, Dixon Wilkins, Malin C., Weck, Philippe F., Kim, Eunja, Knight, Kevin S., Hyatt, Neil C.

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 2.68 MB

2020

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