-
1
-
-
80054123268
-
Rapid aqueous release of fission products from high burn-up LWR fuel: Experimental results and correlations with fission gas release
-
Johnson, L.; Günther-Leopold, I.; Kobler Waldis, J.; Linder, H. P.; Low, J.; Cui, D.; Ekeroth, E.; Spahiu, K.; Evins, L. S. Rapid aqueous release of fission products from high burn-up LWR fuel: Experimental results and correlations with fission gas release J. Nucl. Mater. 2012, 420 (1-3) 54-62
-
(2012)
J. Nucl. Mater.
, vol.420
, Issue.1-3
, pp. 54-62
-
-
Johnson, L.1
Günther-Leopold, I.2
Kobler Waldis, J.3
Linder, H.P.4
Low, J.5
Cui, D.6
Ekeroth, E.7
Spahiu, K.8
Evins, L.S.9
-
2
-
-
77953698580
-
Modeling experimental results of diffusion of alkaline solutions through a compacted bentonite barrier
-
Fernandez, R.; Cuevas, J.; Mäder, U. K. Modeling experimental results of diffusion of alkaline solutions through a compacted bentonite barrier Cem. Concr. Res. 2010, 40 (8) 1255-1264
-
(2010)
Cem. Concr. Res.
, vol.40
, Issue.8
, pp. 1255-1264
-
-
Fernandez, R.1
Cuevas, J.2
Mäder, U.K.3
-
3
-
-
33748858856
-
Structural aspects of layered double hydroxides
-
Duan, X. Evans, D. G. Ed. Springer-Verlag: Berlin, 2006
-
Evans, D. G.; Slade, R. C. T. Structural aspects of layered double hydroxides. In Layered Double Hydroxides; Duan, X.; Evans, D. G., Ed. Springer-Verlag: Berlin, 2005, 2006; Vol. 119, pp 1-87.
-
(2005)
Layered Double Hydroxides
, vol.119
, pp. 1-87
-
-
Evans, D.G.1
Slade, R.C.T.2
-
4
-
-
0011302736
-
Crystal structure and X-ray identification of layered double hydroxides
-
Rives, V. Nova Science Publishers Inc. New York
-
Drits, V. A.; Bookin, A. S. Crystal structure and X-ray identification of layered double hydroxides. In Layered Double Hydroxides: Present and Future; Rives, V., Ed.; Nova Science Publishers Inc.: New York, 2001; 439 pp.
-
(2001)
Layered Double Hydroxides: Present and Future
, pp. 439
-
-
Drits, V.A.1
Bookin, A.S.2
-
5
-
-
0037877706
-
The principles determining the structure of complex ionic crystals
-
Pauling, L. The principles determining the structure of complex ionic crystals J. Am. Chem. Soc. 1929, 51, 1010-1026
-
(1929)
J. Am. Chem. Soc.
, vol.51
, pp. 1010-1026
-
-
Pauling, L.1
-
6
-
-
0001318201
-
2O using synchrotron X-ray and neutron powder diffraction
-
2O using synchrotron X-ray and neutron powder diffraction Chem. Mater. 1997, 9 (1) 241-247
-
(1997)
Chem. Mater.
, vol.9
, Issue.1
, pp. 241-247
-
-
Besserguenev, A.V.1
Fogg, A.M.2
Francis, R.J.3
Price, S.J.4
Ohare, D.5
Isupov, V.P.6
Tolochko, B.P.7
-
9
-
-
0242669194
-
Structure of the Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis
-
Simon, L.; Francois, M.; Refait, P.; Renaudin, G.; Lelaurain, M.; Genin, J. M. R. Structure of the Fe(II-III) layered double hydroxysulphate green rust two from Rietveld analysis Solid State Sci. 2003, 5 (2) 327-334
-
(2003)
Solid State Sci.
, vol.5
, Issue.2
, pp. 327-334
-
-
Simon, L.1
Francois, M.2
Refait, P.3
Renaudin, G.4
Lelaurain, M.5
Genin, J.M.R.6
-
11
-
-
11044233593
-
Cationic ordering and second-staging structures in copper-chromium and zinc-chromium layered double hydroxides
-
Taviot-Guého, C.; Leroux, F.; Payen, C.; Besse, J. P. Cationic ordering and second-staging structures in copper-chromium and zinc-chromium layered double hydroxides Appl. Clay Sci. 2005, 28 (1-4) 111-120
-
(2005)
Appl. Clay Sci.
, vol.28
, Issue.1-4
, pp. 111-120
-
-
Taviot-Guého, C.1
Leroux, F.2
Payen, C.3
Besse, J.P.4
-
12
-
-
0031433948
-
Cation ordering in synthetic layered double hydroxides
-
Vucelic, M.; Jones, W.; Moggridge, G. D. Cation ordering in synthetic layered double hydroxides Clays Clay Miner. 1997, 45 (6) 803-813
-
(1997)
Clays Clay Miner.
, vol.45
, Issue.6
, pp. 803-813
-
-
Vucelic, M.1
Jones, W.2
Moggridge, G.D.3
-
13
-
-
46849089263
-
Mg/Al ordering in layered double hydroxides revealed by multinuclear NMR spectroscopy
-
Sideris, P. J.; Nielsen, U. G.; Gan, Z. H.; Grey, C. P. Mg/Al ordering in layered double hydroxides revealed by multinuclear NMR spectroscopy Science 2008, 321 (5885) 113-117
-
(2008)
Science
, vol.321
, Issue.5885
, pp. 113-117
-
-
Sideris, P.J.1
Nielsen, U.G.2
Gan, Z.H.3
Grey, C.P.4
-
14
-
-
79958847979
-
Identification and quantification of defects in the cation ordering in Mg/Al layered double hydroxides
-
Cadars, S.; Layrac, G.; Gerardin, C.; Deschamps, M.; Yates, J. R.; Tichit, D.; Massiot, D. Identification and quantification of defects in the cation ordering in Mg/Al layered double hydroxides Chem. Mater. 2011, 23 (11) 2821-2831
-
(2011)
Chem. Mater.
, vol.23
, Issue.11
, pp. 2821-2831
-
-
Cadars, S.1
Layrac, G.2
Gerardin, C.3
Deschamps, M.4
Yates, J.R.5
Tichit, D.6
Massiot, D.7
-
15
-
-
77954431989
-
Plane-wave density functional theory study on the structural and energetic properties of cation-disordered Mg-Al layered double hydroxides
-
Yan, H.; Wei, M.; Ma, J.; Evans, D. G.; Duan, X. Plane-wave density functional theory study on the structural and energetic properties of cation-disordered Mg-Al layered double hydroxides J. Phys. Chem. A 2010, 114 (27) 7369-7376
-
(2010)
J. Phys. Chem. A
, vol.114
, Issue.27
, pp. 7369-7376
-
-
Yan, H.1
Wei, M.2
Ma, J.3
Evans, D.G.4
Duan, X.5
-
16
-
-
0023362595
-
Interlamellar chemistry of hydrotalcites. 1. Polymerization of silicate anions
-
Schutz, A.; Biloen, P. Interlamellar chemistry of hydrotalcites. 1. Polymerization of silicate anions J. Solid State Chem. 1987, 68 (2) 360-368
-
(1987)
J. Solid State Chem.
, vol.68
, Issue.2
, pp. 360-368
-
-
Schutz, A.1
Biloen, P.2
-
18
-
-
33947505477
-
Order and disorder among the layered double hydroxides: Combined Rietveld and DIFFaX approach
-
Radha, A. V.; Kamath, P. V.; Shivakumara, C. Order and disorder among the layered double hydroxides: Combined Rietveld and DIFFaX approach Acta Crystallogr. 2007, B63, 243-250
-
(2007)
Acta Crystallogr.
, vol.63
, pp. 243-250
-
-
Radha, A.V.1
Kamath, P.V.2
Shivakumara, C.3
-
19
-
-
53349142672
-
Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide
-
Pisson, J.; Morel, J. P.; Morel-Desrosiers, N.; Taviot-Gueho, C.; Malfreyt, P. Molecular modeling of the structure and dynamics of the interlayer species of ZnAlCl layered double hydroxide J. Phys. Chem. B 2008, 112 (26) 7856-7864
-
(2008)
J. Phys. Chem. B
, vol.112
, Issue.26
, pp. 7856-7864
-
-
Pisson, J.1
Morel, J.P.2
Morel-Desrosiers, N.3
Taviot-Gueho, C.4
Malfreyt, P.5
-
20
-
-
33748757884
-
Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and nickel-aluminum layered double hydroxides containing various interlayer guest anions
-
Li, H.; Ma, J.; Evans, D. G.; Zhou, T.; Li, F.; Duan, X. Molecular dynamics modeling of the structures and binding energies of alpha-nickel hydroxides and nickel-aluminum layered double hydroxides containing various interlayer guest anions Chem. Mater. 2006, 18 (18) 4405-4414
-
(2006)
Chem. Mater.
, vol.18
, Issue.18
, pp. 4405-4414
-
-
Li, H.1
Ma, J.2
Evans, D.G.3
Zhou, T.4
Li, F.5
Duan, X.6
-
21
-
-
77957606201
-
Inorganic-organic hybrid materials: Layered zinc hydroxide salts with intercalated porphyrin sensitizers
-
Demel, J.; Kubat, P.; Jirka, I.; Kovar, P.; Pospisil, M.; Lang, K. Inorganic-organic hybrid materials: Layered zinc hydroxide salts with intercalated porphyrin sensitizers J. Phys. Chem. C 2010, 114 (39) 16321-16328
-
(2010)
J. Phys. Chem. C
, vol.114
, Issue.39
, pp. 16321-16328
-
-
Demel, J.1
Kubat, P.2
Jirka, I.3
Kovar, P.4
Pospisil, M.5
Lang, K.6
-
22
-
-
77953014211
-
Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids
-
Kalinichev, A. G.; Kumar, P. P.; Kirkpatrick, R. J. Molecular dynamics computer simulations of the effects of hydrogen bonding on the properties of layered double hydroxides intercalated with organic acids Philos. Mag. 2010, 90 (17-18) 2475-2488
-
(2010)
Philos. Mag.
, vol.90
, Issue.17-18
, pp. 2475-2488
-
-
Kalinichev, A.G.1
Kumar, P.P.2
Kirkpatrick, R.J.3
-
23
-
-
64849096665
-
Molecular models and simulations of layered materials
-
Cygan, R. T.; Greathouse, J. A.; Heinz, H.; Kalinichev, A. G. Molecular models and simulations of layered materials J. Mater. Chem. 2009, 19 (17) 2470-2481
-
(2009)
J. Mater. Chem.
, vol.19
, Issue.17
, pp. 2470-2481
-
-
Cygan, R.T.1
Greathouse, J.A.2
Heinz, H.3
Kalinichev, A.G.4
-
24
-
-
34748875370
-
Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids
-
Kumar, P. P.; Kalinichev, A. G.; Kirkpatrick, R. J. Molecular dynamics simulation of the energetics and structure of layered double hydroxides intercalated with carboxylic acids J. Phys. Chem. C 2007, 111 (36) 13517-13523
-
(2007)
J. Phys. Chem. C
, vol.111
, Issue.36
, pp. 13517-13523
-
-
Kumar, P.P.1
Kalinichev, A.G.2
Kirkpatrick, R.J.3
-
25
-
-
0000938854
-
Interlayer arrangement of hydrated MgAl layered double hydroxides containing guest terephthalate anions: Comparison of simulation and measurement
-
Newman, S. P.; Williams, S. J.; Coveney, P. V.; Jones, W. Interlayer arrangement of hydrated MgAl layered double hydroxides containing guest terephthalate anions: Comparison of simulation and measurement J. Phys. Chem. B 1998, 102 (35) 6710-6719
-
(1998)
J. Phys. Chem. B
, vol.102
, Issue.35
, pp. 6710-6719
-
-
Newman, S.P.1
Williams, S.J.2
Coveney, P.V.3
Jones, W.4
-
26
-
-
0031145573
-
Simulation of layered double hydroxide intercalates
-
Aicken, A. M.; Bell, I. S.; Coveney, P. V.; Jones, W. Simulation of layered double hydroxide intercalates. Adv. Mater. 1997, 9, (6), 496 -&.
-
(1997)
Adv. Mater.
, vol.9
, Issue.6
, pp. 496
-
-
Aicken, A.M.1
Bell, I.S.2
Coveney, P.V.3
Jones, W.4
-
27
-
-
77955308072
-
DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple
-
Fraccarollo, A.; Cossi, M.; Marchese, L. DFT simulation of Mg/Al hydrotalcite with different intercalated anions: Periodic structure and solvating effects on the iodide/triiodide redox couple Chem. Phys. Lett. 2010, 494 (4-6) 274-278
-
(2010)
Chem. Phys. Lett.
, vol.494
, Issue.4-6
, pp. 274-278
-
-
Fraccarollo, A.1
Cossi, M.2
Marchese, L.3
-
28
-
-
77649232303
-
Interlayer structure of iodide intercalated layered double hydroxides (LDHs)
-
Prasanna, S. V.; Kamath, P. V.; Shivakumara, C. Interlayer structure of iodide intercalated layered double hydroxides (LDHs) J. Colloid Interface Sci. 2010, 344 (2) 508-512
-
(2010)
J. Colloid Interface Sci.
, vol.344
, Issue.2
, pp. 508-512
-
-
Prasanna, S.V.1
Kamath, P.V.2
Shivakumara, C.3
-
29
-
-
65549115597
-
Bromide-ion distribution in the interlayer of the layered double hydroxides of Zn and Al: Observation of positional disorder
-
Prasanna, S. V.; Radha, A. V.; Kamath, P. V.; Kannan, S. Bromide-ion distribution in the interlayer of the layered double hydroxides of Zn and Al: Observation of positional disorder Clays Clay Miner. 2009, 57 (1) 82-92
-
(2009)
Clays Clay Miner.
, vol.57
, Issue.1
, pp. 82-92
-
-
Prasanna, S.V.1
Radha, A.V.2
Kamath, P.V.3
Kannan, S.4
-
30
-
-
64049083705
-
X-ray absorption in atomic iodine in the K-edge region
-
Gomilsek, J. P.; Arcon, I.; de Panfilis, S.; Kodre, A. X-ray absorption in atomic iodine in the K-edge region Phys. Rev. A 2009, 79 (3) 032514
-
(2009)
Phys. Rev. A
, vol.79
, Issue.3
, pp. 032514
-
-
Gomilsek, J.P.1
Arcon, I.2
De Panfilis, S.3
Kodre, A.4
-
31
-
-
77957838440
-
Probing the hydration structure of polarizable halides: A multiedge XAFS and molecular dynamics study of the iodide anion
-
Fulton, J. L.; Schenter, G. K.; Baer, M. D.; Mundy, C. J.; Dang, L. X.; Balasubramanian, M. Probing the hydration structure of polarizable halides: A multiedge XAFS and molecular dynamics study of the iodide anion J. Phys. Chem. B 2010, 114 (40) 12926-12937
-
(2010)
J. Phys. Chem. B
, vol.114
, Issue.40
, pp. 12926-12937
-
-
Fulton, J.L.1
Schenter, G.K.2
Baer, M.D.3
Mundy, C.J.4
Dang, L.X.5
Balasubramanian, M.6
-
32
-
-
0034517145
-
Dependence of EXAFS (extended X-ray absorption fine structure) parameters of iodide anions in various solvents upon a solvent parameter
-
Tanida, H.; Watanabe, I. Dependence of EXAFS (extended X-ray absorption fine structure) parameters of iodide anions in various solvents upon a solvent parameter Bull. Chem. Soc. Jpn. 2000, 73 (12) 2747-2752
-
(2000)
Bull. Chem. Soc. Jpn.
, vol.73
, Issue.12
, pp. 2747-2752
-
-
Tanida, H.1
Watanabe, I.2
-
34
-
-
1942537134
-
Local atomic structure around iodine in ZnSe: I
-
Lezama-Pacheco, J.; de Leon, J. M.; Espinosa, F. J.; Rabago, F.; Conradson, S. Local atomic structure around iodine in ZnSe: I Sol. Energy Mater. Sol. Cells 2004, 82 (1-2) 151-157
-
(2004)
Sol. Energy Mater. Sol. Cells
, vol.82
, Issue.1-2
, pp. 151-157
-
-
Lezama-Pacheco, J.1
De Leon, J.M.2
Espinosa, F.J.3
Rabago, F.4
Conradson, S.5
-
35
-
-
55149122044
-
Measurement of x-ray multielectron photoexcitations at the i K-edge
-
D'Angelo, P.; Zitolo, A.; Migliorati, V.; Pavel, N. V. Measurement of x-ray multielectron photoexcitations at the I K-edge Phys. Rev. B 2008, 78 (14) 144105
-
(2008)
Phys. Rev. B
, vol.78
, Issue.14
, pp. 144105
-
-
D'Angelo, P.1
Zitolo, A.2
Migliorati, V.3
Pavel, N.V.4
-
36
-
-
33646894500
-
EXAFS investigations of iodine-doped carbon nanotubes
-
Michel, T.; Alvarez, L.; Sauvajol, J. L.; Almairac, R.; Aznar, R.; Bantignies, J. L.; Mathon, O. EXAFS investigations of iodine-doped carbon nanotubes Phys. Rev. B 2006, 73 (19) 195419
-
(2006)
Phys. Rev. B
, vol.73
, Issue.19
, pp. 195419
-
-
Michel, T.1
Alvarez, L.2
Sauvajol, J.L.3
Almairac, R.4
Aznar, R.5
Bantignies, J.L.6
Mathon, O.7
-
37
-
-
22044443437
-
X-ray absorption spectroscopic studies on model compounds for biological iodine and bromine
-
Feiters, M. C.; Kupper, F. C.; Meyer-Klaucke, W. X-ray absorption spectroscopic studies on model compounds for biological iodine and bromine J. Synchrotron Radiat. 2005, 12, 85-93
-
(2005)
J. Synchrotron Radiat.
, vol.12
, pp. 85-93
-
-
Feiters, M.C.1
Kupper, F.C.2
Meyer-Klaucke, W.3
-
39
-
-
0021027165
-
Anion-exchange properties of hydrotalcite-like compounds
-
Miyata, S. Anion-exchange properties of hydrotalcite-like compounds Clays Clay Miner. 1983, 31 (4) 305-311
-
(1983)
Clays Clay Miner.
, vol.31
, Issue.4
, pp. 305-311
-
-
Miyata, S.1
-
40
-
-
33846820258
-
Dehydrochlorination behavior of a chloride ion-intercalated hydrotalcite-like compound during thermal decomposition
-
Kameda, T.; Yoshioka, T.; Watanabe, K.; Uchida, M.; Okuwaki, A. Dehydrochlorination behavior of a chloride ion-intercalated hydrotalcite-like compound during thermal decomposition Appl. Clay Sci. 2007, 35 (3-4) 173-179
-
(2007)
Appl. Clay Sci.
, vol.35
, Issue.3-4
, pp. 173-179
-
-
Kameda, T.1
Yoshioka, T.2
Watanabe, K.3
Uchida, M.4
Okuwaki, A.5
-
41
-
-
32544442190
-
Uptake of chloride ion from aqueous solution by calcined layered double hydroxides: Equilibrium and kinetic studies
-
Lv, L. A.; He, J.; Wei, M.; Evans, D. G.; Duan, X. Uptake of chloride ion from aqueous solution by calcined layered double hydroxides: Equilibrium and kinetic studies Water Res. 2006, 40 (4) 735-743
-
(2006)
Water Res.
, vol.40
, Issue.4
, pp. 735-743
-
-
Lv, L.A.1
He, J.2
Wei, M.3
Evans, D.G.4
Duan, X.5
-
42
-
-
0027677473
-
Recent advances in magnetic-structure determination by neutron powder diffraction
-
Rodriguez-Carvajal, J. Recent advances in magnetic-structure determination by neutron powder diffraction Physica B 1993, 192 (1-2) 55-69
-
(1993)
Physica B
, vol.192
, Issue.1-2
, pp. 55-69
-
-
Rodriguez-Carvajal, J.1
-
43
-
-
0002539886
-
WinPLOTR: A Windows tool for powder diffraction patterns analysis
-
Dehlez, R. Moittenmeijer, E. J. Material Science Forum
-
Roisnel, T.; Rodriguez-Carvajal, J. WinPLOTR: A Windows tool for powder diffraction patterns analysis. Proceedings of the Seventh European Powder Diffraction Conference (EPDIC 7), 2000; Dehlez, R.; Moittenmeijer, E. J., Eds.; Material Science Forum: 2000; pp 118-123.
-
(2000)
Proceedings of the Seventh European Powder Diffraction Conference (EPDIC 7), 2000
, pp. 118-123
-
-
Roisnel, T.1
Rodriguez-Carvajal, J.2
-
45
-
-
0027644246
-
Application of symmetrized harmonics expansion to correction of the preferred orientation effect
-
Jarvinen, M. Application of symmetrized harmonics expansion to correction of the preferred orientation effect J. Appl. Crystallogr. 1993, 26, 525-531
-
(1993)
J. Appl. Crystallogr.
, vol.26
, pp. 525-531
-
-
Jarvinen, M.1
-
46
-
-
0001884442
-
Diffraction line-profiles and Scherrer constants for materials with cylindrical crystallites
-
Feb
-
Langford, J. I.; Louer, D. Diffraction line-profiles and Scherrer constants for materials with cylindrical crystallites J. Appl. Crystallogr. 1982, 15 (Feb) 20-26
-
(1982)
J. Appl. Crystallogr.
, vol.15
, pp. 20-26
-
-
Langford, J.I.1
Louer, D.2
-
47
-
-
0001436539
-
Phenomenological model of anisotropic peak broadening in powder diffraction
-
Stephens, P. W. Phenomenological model of anisotropic peak broadening in powder diffraction J. Appl. Crystallogr. 1999, 32, 281-289
-
(1999)
J. Appl. Crystallogr.
, vol.32
, pp. 281-289
-
-
Stephens, P.W.1
-
48
-
-
52649163377
-
Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle
-
Billinge, S. J. L. Nanoscale structural order from the atomic pair distribution function (PDF): There's plenty of room in the middle J. Solid State Chem. 2008, 181 (7) 1695-1700
-
(2008)
J. Solid State Chem.
, vol.181
, Issue.7
, pp. 1695-1700
-
-
Billinge, S.J.L.1
-
49
-
-
68749105834
-
PDFgetX2: A GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data
-
Qiu, X.; Thompson, J. W.; Billinge, S. J. L. PDFgetX2: A GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data J. Appl. Crystallogr. 2004, 37, 678
-
(2004)
J. Appl. Crystallogr.
, vol.37
, pp. 678
-
-
Qiu, X.1
Thompson, J.W.2
Billinge, S.J.L.3
-
50
-
-
0000998690
-
PDFFIT, a program for full profile structural refinement of the atomic pair distribution function
-
Proffen, T.; Billinge, S. J. L. PDFFIT, a program for full profile structural refinement of the atomic pair distribution function J. Appl. Crystallogr. 1999, 32, 572-575
-
(1999)
J. Appl. Crystallogr.
, vol.32
, pp. 572-575
-
-
Proffen, T.1
Billinge, S.J.L.2
-
52
-
-
79960823195
-
SNBL, a dedicated beamline for combined in situ X-ray diffraction, X-ray absorption and Raman scattering experiments
-
van Beek, W.; Safonova, O. V.; Wiker, G.; Emerich, H. SNBL, a dedicated beamline for combined in situ X-ray diffraction, X-ray absorption and Raman scattering experiments Phase Transitions 2011, 84 (8) 726-732
-
(2011)
Phase Transitions
, vol.84
, Issue.8
, pp. 726-732
-
-
Van Beek, W.1
Safonova, O.V.2
Wiker, G.3
Emerich, H.4
-
53
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. B 1964, 136, (3B), B864 -&.
-
(1964)
Phys. Rev. B
, vol.136
, Issue.3
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
54
-
-
15344345714
-
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach Comput. Phys. Commun. 2005, 167 (2) 103-128
-
(2005)
Comput. Phys. Commun.
, vol.167
, Issue.2
, pp. 103-128
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
55
-
-
0000160164
-
Separable dual-space Gaussian pseudopotentials
-
Goedecker, S.; Teter, M.; Hutter, J. Separable dual-space Gaussian pseudopotentials Phys. Rev. B 1996, 54 (3) 1703-1710
-
(1996)
Phys. Rev. B
, vol.54
, Issue.3
, pp. 1703-1710
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
56
-
-
34648843516
-
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
-
VandeVondele, J.; Hutter, J., Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 2007, 127, (11).
-
(2007)
J. Chem. Phys.
, vol.127
, Issue.11
-
-
Vandevondele, J.1
Hutter, J.2
-
57
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
58
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27 (15) 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, Issue.15
, pp. 1787-1799
-
-
Grimme, S.1
-
59
-
-
80054909624
-
Is iodate a strongly hydrated cation?
-
Baer, M. D.; Pham, V.-T.; Fulton, J. L.; Schenter, G. K.; Balasubramanian, M.; Mundy, C. J. Is iodate a strongly hydrated cation? J. Phys. Chem. Lett. 2011, 2 (20) 2650-2654
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, Issue.20
, pp. 2650-2654
-
-
Baer, M.D.1
Pham, V.-T.2
Fulton, J.L.3
Schenter, G.K.4
Balasubramanian, M.5
Mundy, C.J.6
-
60
-
-
0032375406
-
The Dutch-Belgian beamline at the ESRF
-
Borsboom, M.; Bras, W.; Cerjak, I.; Detollenaere, D.; van Loon, D. G.; Goedtkindt, P.; Konijnenburg, M.; Lassing, P.; Levine, Y. K.; Munneke, B.; Oversluizen, M.; van Tol, R.; Vlieg, E. The Dutch-Belgian beamline at the ESRF Journal of Synchrotron Radiation 1998, 5, 518-520
-
(1998)
Journal of Synchrotron Radiation
, vol.5
, pp. 518-520
-
-
Borsboom, M.1
Bras, W.2
Cerjak, I.3
Detollenaere, D.4
Van Loon, D.G.5
Goedtkindt, P.6
Konijnenburg, M.7
Lassing, P.8
Levine, Y.K.9
Munneke, B.10
Oversluizen, M.11
Van Tol, R.12
Vlieg, E.13
-
61
-
-
0035288601
-
IFEFFIT: Interactive XAFS analysis and FEFF fitting
-
Newville, M. IFEFFIT: Interactive XAFS analysis and FEFF fitting J. Synchrotron Radiat. 2001, 8, 322-324
-
(2001)
J. Synchrotron Radiat.
, vol.8
, pp. 322-324
-
-
Newville, M.1
-
62
-
-
23844514184
-
ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT
-
Ravel, B.; Newville, M. ATHENA, ARTEMIS, HEPHAESTUS: Data analysis for X-ray absorption spectroscopy using IFEFFIT J. Synchrotron Radiat. 2005, 12, 537-541
-
(2005)
J. Synchrotron Radiat.
, vol.12
, pp. 537-541
-
-
Ravel, B.1
Newville, M.2
-
63
-
-
0031845154
-
Polarized EXAFS, distance-valence least-squares modeling (DVLS), and quantitative texture analysis approaches to the structural refinement of Garfield nontronite
-
Manceau, A.; Chateigner, D.; Gates, W. P. Polarized EXAFS, distance-valence least-squares modeling (DVLS), and quantitative texture analysis approaches to the structural refinement of Garfield nontronite Phys. Chem. Miner. 1998, 25 (5) 347-365
-
(1998)
Phys. Chem. Miner.
, vol.25
, Issue.5
, pp. 347-365
-
-
Manceau, A.1
Chateigner, D.2
Gates, W.P.3
-
64
-
-
0028766307
-
Extended X-ray-absorption fine-structure (EXAFS) analysis of disorder and multiple-scattering in complex crystalline solids
-
O'day, P. A.; Rehr, J. J.; Zabinsky, S. I.; Brown, G. E. Extended X-ray-absorption fine-structure (EXAFS) analysis of disorder and multiple-scattering in complex crystalline solids J. Am. Chem. Soc. 1994, 116 (7) 2938-2949
-
(1994)
J. Am. Chem. Soc.
, vol.116
, Issue.7
, pp. 2938-2949
-
-
O'Day, P.A.1
Rehr, J.J.2
Zabinsky, S.I.3
Brown, G.E.4
-
65
-
-
0000424864
-
Theory of solid-state contributions to the X-ray elastic scattering amplitude
-
Ankudinov, A. L.; Rehr, J. J. Theory of solid-state contributions to the X-ray elastic scattering amplitude Phys. Rev. B 2000, 62 (4) 2437-2445
-
(2000)
Phys. Rev. B
, vol.62
, Issue.4
, pp. 2437-2445
-
-
Ankudinov, A.L.1
Rehr, J.J.2
-
66
-
-
0001661950
-
Theoretical X-ray absorption fine-structure standards
-
Rehr, J. J.; Deleon, J. M.; Zabinsky, S. I.; Albers, R. C. Theoretical X-ray absorption fine-structure standards J. Am. Chem. Soc. 1991, 113 (14) 5135-5140
-
(1991)
J. Am. Chem. Soc.
, vol.113
, Issue.14
, pp. 5135-5140
-
-
Rehr, J.J.1
Deleon, J.M.2
Zabinsky, S.I.3
Albers, R.C.4
-
67
-
-
34548204767
-
A new FEFF-based wavelet for EXAFS data analysis
-
Funke, H.; Chukalina, M.; Scheinost, A. C. A new FEFF-based wavelet for EXAFS data analysis J. Synchrotron Radiat. 2007, 14, 426-432
-
(2007)
J. Synchrotron Radiat.
, vol.14
, pp. 426-432
-
-
Funke, H.1
Chukalina, M.2
Scheinost, A.C.3
-
68
-
-
84944648082
-
Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides
-
Sep1
-
Shannon, R. D. Revised effective ionic-radii and systematic studies of interatomic distances in halides and chalcogenides Acta Crystallogr. 1976, A32 (Sep1) 751-767
-
(1976)
Acta Crystallogr.
, vol.32
, pp. 751-767
-
-
Shannon, R.D.1
-
69
-
-
0030134721
-
A reexamination of hydrotalcite crystal chemistry
-
Bellotto, M.; Rebours, B.; Clause, O.; Lynch, J.; Bazin, D.; Elkaim, E. A reexamination of hydrotalcite crystal chemistry J. Phys. Chem. 1996, 100 (20) 8527-8534
-
(1996)
J. Phys. Chem.
, vol.100
, Issue.20
, pp. 8527-8534
-
-
Bellotto, M.1
Rebours, B.2
Clause, O.3
Lynch, J.4
Bazin, D.5
Elkaim, E.6
-
70
-
-
33645778567
-
Spectroscopic investigation of Ni speciation in hardened cement paste
-
Vespa, M.; Dahn, R.; Grolimund, D.; Wieland, E.; Scheidegger, A. M. Spectroscopic investigation of Ni speciation in hardened cement paste Environ. Sci. Technol. 2006, 40 (7) 2275-2282
-
(2006)
Environ. Sci. Technol.
, vol.40
, Issue.7
, pp. 2275-2282
-
-
Vespa, M.1
Dahn, R.2
Grolimund, D.3
Wieland, E.4
Scheidegger, A.M.5
-
71
-
-
52749092983
-
Formation of Zn-rich phyllosilicate, Zn-layered double hydroxide and hydrozincite in contaminated calcareous soils
-
Jacquat, O.; Voegelin, A.; Villard, A.; Marcus, M. A.; Kretzschmar, R. Formation of Zn-rich phyllosilicate, Zn-layered double hydroxide and hydrozincite in contaminated calcareous soils Geochim. Cosmochim. Acta 2008, 72 (20) 5037-5054
-
(2008)
Geochim. Cosmochim. Acta
, vol.72
, Issue.20
, pp. 5037-5054
-
-
Jacquat, O.1
Voegelin, A.2
Villard, A.3
Marcus, M.A.4
Kretzschmar, R.5
-
72
-
-
0034653505
-
Formation of layered single- and double-metal hydroxide precipitates at the mineral/water interface: A multiple-scattering XAFS analysis
-
Scheinost, A. C.; Sparks, D. L. Formation of layered single- and double-metal hydroxide precipitates at the mineral/water interface: A multiple-scattering XAFS analysis J. Colloid Interface Sci. 2000, 223 (2) 167-178
-
(2000)
J. Colloid Interface Sci.
, vol.223
, Issue.2
, pp. 167-178
-
-
Scheinost, A.C.1
Sparks, D.L.2
-
73
-
-
22344433969
-
Formation and dissolution of single and mixed Zn and Ni precipitates in soil: Evidence from column experiments and extended X-ray absorption fine structure spectroscopy
-
Voegelin, A.; Kretzschmar, R. Formation and dissolution of single and mixed Zn and Ni precipitates in soil: Evidence from column experiments and extended X-ray absorption fine structure spectroscopy Environ. Sci. Technol. 2005, 39 (14) 5311-5318
-
(2005)
Environ. Sci. Technol.
, vol.39
, Issue.14
, pp. 5311-5318
-
-
Voegelin, A.1
Kretzschmar, R.2
-
75
-
-
0026994702
-
Crystal chemistry and atomic order in brucite-related double-layer structures
-
Hofmeister, W.; von Platen, H. Crystal chemistry and atomic order in brucite-related double-layer structures Crystallogr. Rev. 1992, 3 (1) 3-26
-
(1992)
Crystallogr. Rev.
, vol.3
, Issue.1
, pp. 3-26
-
-
Hofmeister, W.1
Von Platen, H.2
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