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1. JET machine operations in T&D-T

Author

The JET Operations Team (presented by D.B. King), E. Abdelrahman, A. Abdul Hamid, N. Abid, K. Abraham, O. Adabonyan, C. Adlam, M. Afzal, M. Akhtar, V. Aldred, S. Aldworth, S. Aleiferis, M. Ali, R. Alie, R. Allan, H. Allen, E. Alli, M. Allinson, P. Almond, J. Angus, K. Antcliffe, I. Antoniou, L. Appel, C. Appelbee, C. Aramunde, N. Archer, S. Aria, H. Arkuszynski, M. Arshad, G. Artaserse, A. Ash, C. Ashe, T. Aue, D. Auld, B. Austin, Y. Austin, C. Ayres, R.B. Morales, S. Baker, S. Bakes, I. Balboa, C. Balshaw, N. Balshaw, J. Banks, J. Banner, A. Barnard, M. Barnard, M. Baruzzo, C. Basagiannis, S. Bathe Hariyanandan, P. Batistoni, R. Baughan, P. Beaumont, D. Beckett, A. Begolli, M. Beldishevski, K. Bell, E. Belonohy, J. Bentley, J. Bernardo, M. Berry, J. Bhatt, S. Bickerton, J. Bielecki, W. Bird, D. Blackett, K. Blackman, S. Blake, P. Blatchford, A. Bleasdale, A. Boboc, J. Booth, P. Boulting, M. Bowden, C. Boyd, K. Boyd, R. Bracey, D. Brennan, A. Brett, M. Bright, M. Brix, I. Brooks, B. Brown, P. Brown, M. Brown, P. Brummitt, B. Viola, A. Buckingham, M. Buckley, J. Bumpass, M. Burford, A. Burgess, J. Burton-Sweeten, A. Busse, D. Butcher, P. Cahill, P. Camp, I. Campbell, R. Canavan, J. Cane, M. Cannon, N. Canterbury, A. Carberry, P. Card, M. Carlick, M. Carlo, P. Carman, A. Carruthers, S. Carter, I.S. Carvalho, P. Carvalho, F. Casson, D. Chalk, B. Chamberlain, P. Chauhan, A. Chow, A. Churchman, D. Ciric, M. Clark, J. Clarkson, R. Clarkson, T. Clayton, M. Cleverly, P. Coates, I. Coffey, J. Collins, S. Conroy, N.J. Conway, R. Conway, J. Cook, M. Cooke, D. Coombs, P. Cooper, S. Cooper, G. Corrigan, R. Cotterell, A. Coulson, M. Cox, S. Cox, S. Cramp, D. Craven, R. Craven, M. Crick, D. Croft, T. Cronin, Z. Cui, A. Cullen, R. Cumming, C. Cummings, A. Dal Molin, P. Dalgliesh, S. Dalley, A. Danquah, S. Davies, G. Davis, H. Dawson, K. Dawson, S. Dawson, I. Day, L. de Caires, E. de la Luna, K. Deakin, J. Deane, M. Dearing, A. Dennett, T. Dickson, J. Dobrashian, T. Dochnal, S. Dorling, D. Douai, S. Dowson, J. Drewitt, G. Drummond, P. Dumortier, R. Eade, R. Eastham, K. Eden, J. Edmond, J. Edwards, P. Edwards, H. Elamin, S. Elford, H. El-Haroun, P. Ellis, C. Elsmore, S. Emery, G. Evans, S. Evans, D. Fagan, T. Farmer, I. Farquhar, R. Felton, F. Ferner, J. Fessey, P. Finburg, G. Fishpool, L. Fittill, J. Flanagan, K. Flinders, S. Foley, M. Fontana, M. Fortune, J. Foster, C. Fowler, P. Fox, O. Franklin, R. Franklin, R. Fraser, S. French, M. Furseman, A. Gabbidon, L. Garcia, J. Garcia, M. Gardener, D. Gear, T. Gedling, S. Gee, P. Gell, R. George, S. Gerasimov, M. Gethins, Z. Ghani, L. Giacomelli, C. Gibson, V. Gilsenan, C. Giroud, R. Glen, J. Goff, C. Goodman, A. Goodyear, A. Gordon, S. Gore, S. Gosden, N. Gotts, E. Gow, W. Graham, G. Graham, M. Green, R. Gregory, R. Griffiths, T. Griffiths, F. Griph, C. Grundy, T. Grundy, D. Guard, D. Guest, C. Gurl, S. Hacquin, A. Hakola, K. Hammond, H. Harmer, P. Harper, S. Harris, D. Hart, D. Hattan, A. Haupt, J. Hawes, N. Hawkes, J. Hawkins, P. Hawkins, S. Hayes, S. Hazael, D. Heads, P. Heesterman, O. Hemming, R.B. Henriques, G. Hermon, G. Hewson, T. Hibberd, M. Hill, J. Hillesheim, I. Hirb, K. Ho, C. Hogben, A. Hollingsworth, S. Hollis, M. Hook, D. Hopley, N. Horsten, A. Horton, L.D. Horton, L. Horvath, S. Hotchin, Z. Huang, E. Hubenov, V. Huber, A. Huber, C. Huddart, T. Huddleston, T. Hunter, Y. Husain, A. Hynes, J. Ingleby, S. Ives, E. Ivings, S. Jackson, T. Jackson, P. Jacquet, N. Jayasekera, I. Jepu, D. Jezzard, E. Joffrin, R. Johnson, J. Johnston, C. Jones, E. Jones, G. Jones, L. Jones, S. Jones, T. Jones, M. Jones, A. Joyce, M. Juvonen, A. Kantor, A. Kappatou, G. Karajgikar, J. Karhunen, I. Karnowska-Paterski, E. Karsakos, G. Kaveney, G. Kay, D. Keeling, T. Keenan, R. Kelly, W. Kelly, D. Kennedy, R. Kennedy, O. Kent, K. Khan, D. King, D. Kinna, V. Kiptily, K. Kirov, G. Kneale, M. Knight, P. Knight, J. Knipe, R. Knipe, S. Knipe, P. Kochanski, D. Kos, M. Kovari, E. Kowalska-Strzęciwilk, N. Kraus, M. Kresina, B. Labit, A. Laing, V. Laksharam, N. Lam, B. Lane, C. Lane, T. Lavender, A. Lawson, K. Lawson, G. Learoyd, T. Leeson, X. Lefebvre, J. Lehmann, M. Lennholm, K. Lennon, E. Lerche, S. Lesnoj, E. Letellier, L. Lewin, J. Lewis, J. Li, G. Liddiard, E. Litherland-Smith, F. Liu, R. Lobel, J. Logan, P. Lomas, C. Long, U. Losada, C. Loveridge, T. Lowe, C. Lowry, R. Lucock, G. Lyons, J. Macdonald, P. Macheta, T. Madden, J. Maddock, C.F. Maggi, J. Mailloux, A. Manning, C. Manning, N. Mantel, A. Manzanares, S. Marsden, J. Marsh, R. Marshall, A. Martin, M. Maslov, G. Matthews, N. Mayfield, M. Mayoral, R. McAdams, L. McCafferty, P. McCullen, D. McDonald, A. McDonnell, D. McGuckin, T. McIver, V. McKay, R. McKean, L. McNamee, A. McShee, R. Meadows, D. Mederick, M. Medland, K. Meghani, A. Meigs, S. Menmuir, I. Merrigan, S. Mianowski, P. Middleton, C. Miles, J. Milnes, A. Milocco, J. Mitchell, P. Mitchell, P. Monaghan, I. Monakhov, P. Moody, R. Mooney, C. Moore, N. Mooring, L. Morgan, R. Morgan, J. Morris, O. Morton, S. Morton, P. Mulvana, S. Munot, R. Munro-Smith, K. Musgrave, R. Naish, N. Neethiraj, J. Neilson, A. Newman, S. Ng, M. Nicassio, K. Nicholls, M. Nightingale, C. Noble, R. Normington, C. Nygaard, J. O’Callaghan, R. Olney, B. O’Meara, M. O’Mullane, C. O’Neill, C. Opara, K. O’Rourke, J. Ottley, K. Otu, A. Owen, N. Pace, K. Palamartchouk, D. Paley, J. Palgrave, G. Papadopoulos, V. Parail, A. Parrott, A. Parsloe, L. Parsons, R. Parsons, A. Patel, J. Patel, A. Peacock, M. Pearce, T. Pearce, I. Pearson, J. Penzo, A. Perdas, T. Pereira, C. Perez Von Thun, D. Perry, N. Petrella, M. Peyman, N. Platt, M. Poradzinski, M. Porter, M. Porton, C. Powell, J. Pozzi, M. Price, L. Price, P. Puglia, D. Pulley, K. Purahoo, M. Rainford, A. Raj, S. Randhawa, S. Rapa, K. Ravisankar, C. Rayner, A. Read, C. Reux, S. Reynolds, V. Riccardo, L. Richiusa, D. Rigamonti, F. Rimini, J. Roberts, R. Robins, S. Robinson, T. Robinson, D. Robson, S. Romanelli, F. Rose, C. Rose-Innes, D. Rouse, S. Rowe, N. Rowland, D. Rowlands, M. Rubel, K. Sabin, R. Salmon, H. Salter, A. Sanders, E. Sanders, I. Sanders, D. Sandiford, F. Sanni, R. Sarwar, R. Sayles, C. Scaysbrook, G. Scott, D. Scraggs, S. Scully, R. Sealey, E. Searle, M. Segato, M. Sertoli, C. Shanks, R. Sharma, A. Shaw, K. Sheahan, H. Sheikh, D. Shrestha, R. Siddiqui, S. Silburn, J. Silva, D. Simfukwe, J. Simpson, M. Sinclair, A. Sips, P. Sirén, S. Skeats, N. Skinner, B. Slade, J. Slater, T. Smart, G. Smith, J. Smith, N. Smith, P. Smith, T. Smith, F. P. Smith, J. Snell, K. Snelling, K. Soare, E. Solano, A. Spelzini, C. Srinivasan, Z. Stancar, P.A. Staniec, M. Stead, R. Steadman, L. Steel, D. Steele, A. Stephen, J. Stephens, L. Stevenson, P. Stevenson, C. Steventon, L. Sticklen, M. Stojanov, S. Strikwerda, C. Stuart, G. Stubbs, N. Studd, W. Studholme, H. Sun, S. Surendran, G. Szepesi, M. Szoke, H. Tan, A. Taylor, D. Taylor, K. Taylor, A. Thingore, B. Thomas, J. Thomas, A. Thorman, A. Tilley, A. Tipton, N. Tipton, H. Todd, P. Tonner, A. Tookey, M. Towndrow, M. Tsang, E. Tsitrone, I. Turner, M. Turner, G. Tvalashvili, S. Tyrrell, A. Vadgama, D. Valcarcel, Q. Van Der Westhuizen, J. Verdon, N. Vianello, A. Vittal, Z. Vizvary, B. Wakeling, M. Walker, R. Walker, T. Wall, M. Walsh, T. Walsh, J. Walters, J. Walton, R. Walton, S. Warder, F. Warren, R. Warren, J. Waterhouse, T. Webster, G. Wells, C. Wellstood, A. West, M. Wheatley, S. Whiffin, A. Whitehead, C. Whitehead, D. Whittaker, A. Widdowson, J. Wilcox, D. Wilkins, R. Wilkins, J. Williams, M. Williams, D. Willoughby, A. Wilson, I. Wilson, T. Wilson, M. Wischmeier, P. Wise, G. Withenshaw, A. Withycombe, D. Witts, J. Witts, R. Wood, L. Woodham, C. Woodley, J. Woodley, R. Woodley, B. Woods, S. Wray, T. Xu, I. Young, R. Young, K-D. Zastrow, Y. Zayachuk, and M. Zerbini

Subjects
JET, tritium, operations, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798
Abstract

JET, the world’s largest operating tokamak with unique Be/W wall and tritium handling capability, completed a Deuterium-Tritium (D-T) campaign in 2021 (Maggi et al 29th Fusion Energy Conf. ) following a decade of preparatory experiments, dedicated enhancements, technical rehearsals and training (Horton et al 2016 Fusion Eng. Des. 109–111 925). Operation with tritium raises significant technical, safety and scientific challenges not encountered in standard protium or deuterium operation. This contribution describes the tritium operational requirements, pulses and technical preparations, new operating procedures, lessons learned and details on the achieved operational availability and performance. The preparation and execution of the recent JET tritium experiments benefitted from the previous experience in 1991 (Preliminary Tritium Experiment), 1997 (DTE1 campaign) and 2003 (Trace Tritium Campaigns) and consisted of the following five phases: technical rehearsals and scenario preparation, tritium commissioning, 100% tritium campaign, D-T campaign (DTE2), tritium clean-up. Following the clean-up JET resumed normal operation and is currently undertaking a further D-T campaign (DTE3).

Published
2024
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3. Decoding Energy Decomposition Analysis: Machine-Learned Insights on the Impact of the Density Functional on the Bonding Analysis

Author

Oestereich, Toni, Tonner-Zech, Ralf, and Westermayr, Julia

Subjects
Physics - Computational Physics
Abstract

The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the theoretical approach and the specific method utilized. This study aims to investigate the effect of choosing different density functionals on the interpretation of bonding achieved through energy decomposition analysis (EDA). To achieve this goal, a data set was created, representing four bonding groups and various combinations of functionals and dispersion correction schemes. The calculations showed significant variation among the different functionals for the EDA terms, with the dispersion correction terms exhibiting the highest variability. More information was extracted by using unsupervised learning in combination with dimensionality reduction on the data set. Results indicate that, despite the differences in the EDA terms obtained from different functionals, the functional has the least significant impact, suggesting minimal influence on the bonding interpretation., Comment: 34 pages, 11 figures

Published
2023
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4. Global scaling of the heat transport in fusion plasmas

Author

Sara Moradi, Johan Anderson, Michele Romanelli, Hyun-Tae Kim, JET contributors, X. Litaudon, S. Abduallev, M. Abhangi, P. Abreu, M. Afzal, K. M. Aggarwal, T. Ahlgren, J. H. Ahn, L. Aho-Mantila, N. Aiba, M. Airila, R. Albanese, V. Aldred, D. Alegre, E. Alessi, P. Aleynikov, A. Alfier, A. Alkseev, M. Allinson, B. Alper, E. Alves, G. Ambrosino, R. Ambrosino, L. Amicucci, V. Amosov, E. Andersson Sundén, M. Angelone, M. Anghel, C. Angioni, L. Appel, C. Appelbee, P. Arena, M. Ariola, H. Arnichand, S. Arshad, A. Ash, N. Ashikawa, V. Aslanyan, O. Asunta, F. Auriemma, Y. Austin, L. Avotina, M. D. Axton, C. Ayres, M. Bacharis, A. Baciero, D. Baião, S. Bailey, A. Baker, I. Balboa, M. Balden, N. Balshaw, R. Bament, J. W. Banks, Y. F. Baranov, M. A. Barnard, D. Barnes, M. Barnes, R. Barnsley, A. Baron Wiechec, L. Barrera Orte, M. Baruzzo, V. Basiuk, M. Bassan, R. Bastow, A. Batista, P. Batistoni, R. Baughan, B. Bauvir, L. Baylor, B. Bazylev, J. Beal, P. S. Beaumont, M. Beckers, B. Beckett, A. Becoulet, N. Bekris, M. Beldishevski, K. Bell, F. Belli, M. Bellinger, É. Belonohy, N. Ben Ayed, N. A. Benterman, H. Bergsȧker, J. Bernardo, M. Bernert, M. Berry, L. Bertalot, C. Besliu, M. Beurskens, B. Bieg, J. Bielecki, T. Biewer, M. Bigi, P. Bìlkovà, F. Binda, A. Bisoffi, J. P. S. Bizarro, C. Björkas, J. Blackburn, K. Blackman, T. R. Blackman, P. Blanchard, P. Blatchford, V. Bobkov, A. Boboc, G. Bodnàr, O. Bogar, I. Bolshakova, T. Bolzonella, N. Bonanomi, F. Bonelli, J. Boom, J. Booth, D. Borba, D. Borodin, I. Borodkina, A. Botrugno, C. Bottereau, P. Boulting, C. Bourdelle, M. Bowden, C. Bower, C. Bowman, T. Boyce, C. Boyd, H. J. Boyer, J. M. A. Bradshaw, V. Braic, R. Bravanec, B. Breizman, S. Bremond, P. D. Brennan, S. Breton, A. Brett, S. Brezinsek, M. D. J. Bright, M. Brix, W. Broeckx, M. Brombin, A. Brosawski, D. P. D. Brown, M. Brown, E. Bruno, J. Bucalossi, J. Buch, J. Buchanan, M. A. Buckley, R. Budny, H. Bufferand, M. Bulman, N. Bulmer, P. Bunting, P. Buratti, A. Burckhart, A. Buscarino, A. Busse, N. K. Butler, I. Bykov, J. Byrne, P. Cahyna, G. Calabrò, I. Calvo, Y. Camenen, P. Camp, D. C. Campling, J. Cane, B. Cannas, A. J. Capel, P. J. Card, A. Cardinali, P. Carman, M. Carr, D. Carralero, L. Carraro, B. B. Carvalho, I. Carvalho, P. Carvalho, F. J. Casson, C. Castaldo, N. Catarino, J. Caumont, F. Causa, R. Cavazzana, K. Cave-Ayland, M. Cavinato, M. Cecconello, S. Ceccuzzi, E. Cecil, A. Cenedese, R. Cesario, C. D. Challis, M. Chandler, D. Chandra, C. S. Chang, A. Chankin, I. T. Chapman, S. C. Chapman, M. Chernyshova, G. Chitarin, G. Ciraolo, D. Ciric, J. Citrin, F. Clairet, E. Clark, M. Clark, R. Clarkson, D. Clatworthy, C. Clements, M. Cleverly, J. P. Coad, P. A. Coates, A. Cobalt, V. Coccorese, V. Cocilovo, S. Coda, R. Coelho, J. W. Coenen, I. Coffey, L. Colas, S. Collins, D. Conka, S. Conroy, N. Conway, D. Coombs, D. Cooper, S. R. Cooper, C. Corradino, Y. Corre, G. Corrigan, S. Cortes, D. Coster, A. S. Couchman, M. P. Cox, T. Craciunescu, S. Cramp, R. Craven, F. Crisanti, G. Croci, D. Croft, K. Crombé, R. Crowe, N. Cruz, G. Cseh, A. Cufar, A. Cullen, M. Curuia, A. Czarnecka, H. Dabirikhah, P. Dalgliesh, S. Dalley, J. Dankowski, D. Darrow, O. Davies, W. Davis, C. Day, I. E. Day, M. De Bock, A. de Castro, E. de la Cal, E. de la Luna, G. De Masi, J. L. de Pablos, G. De Temmerman, G. De Tommasi, P. de Vries, K. Deakin, J. Deane, F. Degli Agostini, R. Dejarnac, E. Delabie, N. den Harder, R. O. Dendy, J. Denis, P. Denner, S. Devaux, P. Devynck, F. Di Maio, A. Di Siena, C. Di Troia, P. Dinca, R. Dinca, B. Ding, T. Dittmar, H. Doerk, R. P. Doerner, T. Donné, S. E. Dorling, S. Dormido-Canto, S. Doswon, D. Douai, P. T. Doyle, A. Drenik, P. Drewelow, P. Drews, Ph. Duckworth, R. Dumont, P. Dumortier, D. Dunai, M. Dunne, I. Duran, F. Durodié, P. Dutta, B. P. Duval, R. Dux, K. Dylst, N. Dzysiuk, P. V. Edappala, J. Edmond, A. M. Edwards, J. Edwards, Th. Eich, A. Ekedahl, R. El-Jorf, C. G. Elsmore, M. Enachescu, G. Ericsson, F. Eriksson, J. Eriksson, L. G. Eriksson, B. Esposito, S. Esquembri, H. G. Esser, D. Esteve, B. Evans, G. E. Evans, G. Evison, G. D. Ewart, D. Fagan, M. Faitsch, D. Falie, A. Fanni, A. Fasoli, J. M. Faustin, N. Fawlk, L. Fazendeiro, N. Fedorczak, R. C. Felton, K. Fenton, A. Fernades, H. Fernandes, J. Ferreira, J. A. Fessey, O. Février, O. Ficker, A. Field, S. Fietz, A. Figueiredo, J. Figueiredo, A. Fil, P. Finburg, M. Firdaouss, U. Fischer, L. Fittill, M. Fitzgerald, D. Flammini, J. Flanagan, C. Fleming, K. Flinders, N. Fonnesu, J. M. Fontdecaba, A. Formisano, L. Forsythe, L. Fortuna, E. Fortuna-Zalesna, M. Fortune, S. Foster, T. Franke, T. Franklin, M. Frasca, L. Frassinetti, M. Freisinger, R. Fresa, D. Frigione, V. Fuchs, D. Fuller, S. Futatani, J. Fyvie, K. Gàl, D. Galassi, K. Galazka, J. Galdon-Quiroga, J. Gallagher, D. Gallart, R. Galvão, X. Gao, Y. Gao, J. Garcia, A. Garcia-Carrasco, M. Garca-Munoz, J.-L. Gardarein, L. Garzotti, P. Gaudio, E. Gauthier, D. F. Gear, S. J. Gee, B. Geiger, M. Gelfusa, S. Gerasimov, G. Gervasini, M. Gethins, Z. Ghani, M. Ghate, M. Gherendi, J. C. Giacalone, L. Giacomelli, C. S. Gibson, T. Giegerich, C. Gil, L. Gil, S. Gilligan, D. Gin, E. Giovannozzi, J. B. Girardo, C. Giroud, G. Giruzzi, S. Glöggler, J. Godwin, J. Goff, P. Gohil, V. Goloborod'ko, R. Gomes, B. Goncalves, M. Goniche, M. Goodliffe, A. Goodyear, G. Gorini, M. Gosk, R. Goulding, A. Goussarov, R. Gowland, B. Graham, M. E. Graham, J. P. Graves, N. Grazier, P. Grazier, N. R. Green, H. Greuner, B. Grierson, F. S. Griph, C. Grisolia, D. Grist, M. Groth, R. Grove, C. N. Grundy, J. Grzonka, D. Guard, C. Guérard, C. Guillemaut, R. Guirlet, C. Gurl, H. H. Utoh, L. J. Hackett, S. Hacquin, A. Hagar, R. Hager, A. Hakola, M. Halitovs, S. J. Hall, S. P. Hallworth Cook, C. Hamlyn-Harris, K. Hammond, C. Harrington, J. Harrison, D. Harting, F. Hasenbeck, Y. Hatano, D. R. Hatch, T. D. V. Haupt, J. Hawes, N. C. Hawkes, J. Hawkins, P. Hawkins, P. W. Haydon, N. Hayter, S. Hazel, P. J. L. Heesterman, K. Heinola, C. Hellesen, T. Hellsten, W. Helou, O. N. Hemming, T. C. Hender, M. Henderson, S. S. Henderson, R. Henriques, D. Hepple, G. Hermon, P. Hertout, C. Hidalgo, E. G. Highcock, M. Hill, J. Hillairet, J. Hillesheim, D. Hillis, K. Hizanidis, A. Hjalmarsson, J. Hobirk, E. Hodille, C. H. A. Hogben, G. M. D. Hogeweij, A. Hollingsworth, S. Hollis, D. A. Homfray, J. Horàcek, G. Hornung, A. R. Horton, L. D. Horton, L. Horvath, S. P. Hotchin, M. R. Hough, P. J. Howarth, A. Hubbard, A. Huber, V. Huber, T. M. Huddleston, M. Hughes, G. T. A. Huijsmans, C. L. Hunter, P. Huynh, A. M. Hynes, D. Iglesias, N. Imazawa, F. Imbeaux, M. Imrìŝek, M. Incelli, P. Innocente, M. Irishkin, I. Ivanova-Stanik, S. Jachmich, A. S. Jacobsen, P. Jacquet, J. Jansons, A. Jardin, A. Järvinen, F. Jaulmes, S. Jednoróq, I. Jenkins, C. Jeong, I. Jepu, E. Joffrin, R. Johnson, T. Johnson, Jane Johnston, L. Joita, G. Jones, T. T. C. Jones, K. K. Hoshino, A. Kallenbach, K. Kamiya, J. Kaniewski, A. Kantor, A. Kappatou, J. Karhunen, D. Karkinsky, I. Karnowska, M. Kaufman, G. Kaveney, Y. Kazakov, V. Kazantzidis, D. L. Keeling, T. Keenan, J. Keep, M. Kempenaars, C. Kennedy, D. Kenny, J. Kent, O. N. Kent, E. Khilkevich, H. T. Kim, H. S. Kim, A. Kinch, C. King, D. King, R. F. King, D. J. Kinna, V. Kiptily, A. Kirk, K. Kirov, A. Kirschner, G. Kizane, C. Klepper, A. Klix, P. Knight, S. J. Knipe, S. Knott, T. Kobuchi, F. Köchl, G. Kocsis, I. Kodeli, L. Kogan, D. Kogut, S. Koivuranta, Y. Kominis, M. Köppen, B. Kos, T. Koskela, H. R. Koslowski, M. Koubiti, M. Kovari, E. Kowalska-Strzeciwilk, A. Krasilnikov, V. Krasilnikov, N. Krawczyk, M. Kresina, K. Krieger, A. Krivska, U. Kruezi, I. Ksiazek, A. Kukushkin, A. Kundu, T. Kurki-Suonio, S. Kwak, R. Kwiatkowski, O. J. Kwon, L. Laguardia, A. Lahtinen, A. Laing, N. Lam, H. T. Lambertz, C. Lane, P. T. Lang, S. Lanthaler, J. Lapins, A. Lasa, J. R. Last, E. Laszynska, R. Lawless, A. Lawson, K. D. Lawson, A. Lazaros, E. Lazzaro, J. Leddy, S. Lee, X. Lefebvre, H. J. Leggate, J. Lehmann, M. Lehnen, D. Leichtle, P. Leichuer, F. Leipold, I. Lengar, M. Lennholm, E. Lerche, A. Lescinskis, S. Lesnoj, E. Letellier, M. Leyland, W. Leysen, L. Li, Y. Liang, J. Likonen, J. Linke, Ch. Linsmeier, B. Lipschultz, G. Liu, Y. Liu, V. P. Lo Schiavo, T. Loarer, A. Loarte, R. C. Lobel, B. Lomanowski, P. J. Lomas, J. Lönnroth, J. M. López, J. López-Razola, R. Lorenzini, U. Losada, J. J. Lovell, A. B. Loving, C. Lowry, T. Luce, R. M. A. Lucock, A. Lukin, C. Luna, M. Lungaroni, C. P. Lungu, M. Lungu, A. Lunniss, I. Lupelli, A. Lyssoivan, N. Macdonald, P. Macheta, K. Maczewa, B. Magesh, P. Maget, C. Maggi, H. Maier, J. Mailloux, T. Makkonen, R. Makwana, A. Malaquias, A. Malizia, P. Manas, A. Manning, M. E. Manso, P. Mantica, M. Mantsinen, A. Manzanares, Ph. Maquet, Y. Marandet, N. Marcenko, C. Marchetto, O. Marchuk, M. Marinelli, M. Marinucci, T. Markovic, D. Marocco, L. Marot, C. A. Marren, R. Marshal, A. Martin, Y. Martin, A. Martín de Aguilera, F. J. Martínez, J. R. Martín-Solís, Y. Martynova, S. Maruyama, A. Masiello, M. Maslov, S. Matejcik, M. Mattei, G. F. Matthews, F. Maviglia, M. Mayer, M. L. Mayoral, T. May-Smith, D. Mazon, C. Mazzotta, R. McAdams, P. J. McCarthy, K. G. McClements, O. McCormack, P. A. McCullen, D. McDonald, S. McIntosh, R. McKean, J. McKehon, R. C. Meadows, A. Meakins, F. Medina, M. Medland, S. Medley, S. Meigh, A. G. Meigs, G. Meisl, S. Meitner, L. Meneses, S. Menmuir, K. Mergia, I. R. Merrigan, Ph. Mertens, S. Meshchaninov, A. Messiaen, H. Meyer, S. Mianowski, R. Michling, D. Middleton-Gear, J. Miettunen, F. Militello, E. Militello-Asp, G. Miloshevsky, F. Mink, S. Minucci, Y. Miyoshi, J. Mlynàr, D. Molina, I. Monakhov, M. Moneti, R. Mooney, S. Moradi, S. Mordijck, L. Moreira, R. Moreno, F. Moro, A. W. Morris, J. Morris, L. Moser, S. Mosher, D. Moulton, A. Murari, A. Muraro, S. Murphy, N. N. Asakura, Y. S. Na, F. Nabais, R. Naish, T. Nakano, E. Nardon, V. Naulin, M. F. F. Nave, I. Nedzelski, G. Nemtsev, F. Nespoli, A. Neto, R. Neu, V. S. Neverov, M. Newman, K. J. Nicholls, T. Nicolas, A. H. Nielsen, P. Nielsen, E. Nilsson, D. Nishijima, C. Noble, M. Nocente, D. Nodwell, K. Nordlund, H. Nordman, R. Nouailletas, I. Nunes, M. Oberkofler, T. Odupitan, M. T. Ogawa, T. O'Gorman, M. Okabayashi, R. Olney, O. Omolayo, M. O'Mullane, J. Ongena, F. Orsitto, J. Orszagh, B. I. Oswuigwe, R. Otin, A. Owen, R. Paccagnella, N. Pace, D. Pacella, L. W. Packer, A. Page, E. Pajuste, S. Palazzo, S. Pamela, S. Panja, P. Papp, R. Paprok, V. Parail, M. Park, F. Parra Diaz, M. Parsons, R. Pasqualotto, A. Patel, S. Pathak, D. Paton, H. Patten, A. Pau, E. Pawelec, C. Paz Soldan, A. Peackoc, I. J. Pearson, S.-P. Pehkonen, E. Peluso, C. Penot, A. Pereira, R. Pereira, P. P. Pereira Puglia, C. Perez von Thun, S. Peruzzo, S. Peschanyi, M. Peterka, P. Petersson, G. Petravich, A. Petre, N. Petrella, V. Petrzilka, Y. Peysson, D. Pfefferlé, V. Philipps, M. Pillon, G. Pintsuk, P. Piovesan, A. Pires dos Reis, L. Piron, A. Pironti, F. Pisano, R. Pitts, F. Pizzo, V. Plyusnin, N. Pomaro, O. G. Pompilian, P. J. Pool, S. Popovichev, M. T. Porfiri, C. Porosnicu, M. Porton, G. Possnert, S. Potzel, T. Powell, J. Pozzi, V. Prajapati, R. Prakash, G. Prestopino, D. Price, M. Price, R. Price, P. Prior, R. Proudfoot, G. Pucella, P. Puglia, M. E. Puiatti, D. Pulley, K. Purahoo, Th. Pütterich, E. Rachlew, M. Rack, R. Ragona, M. S. J. Rainford, A. Rakha, G. Ramogida, S. Ranjan, C. J. Rapson, J. J. Rasmussen, K. Rathod, G. Rattà, S. Ratynskaia, G. Ravera, C. Rayner, M. Rebai, D. Reece, A. Reed, D. Réfy, B. Regan, J. Regana, M. Reich, N. Reid, F. Reimold, M. Reinhart, M. Reinke, D. Reiser, D. Rendell, C. Reux, S. D. A. Reyes Cortes, S. Reynolds, V. Riccardo, N. Richardson, K. Riddle, D. Rigamonti, F. G. Rimini, J. Risner, M. Riva, C. Roach, R. J. Robins, S. A. Robinson, T. Robinson, D. W. Robson, R. Roccella, R. Rodionov, P. Rodrigues, J. Rodriguez, V. Rohde, F. Romanelli, M. Romanelli, S. Romanelli, J. Romazanov, S. Rowe, M. Rubel, G. Rubinacci, G. Rubino, L. Ruchko, M. Ruiz, C. Ruset, J. Rzadkiewicz, S. Saarelma, R. Sabot, E. Safi, P. Sagar, G. Saibene, F. Saint-Laurent, M. Salewski, A. Salmi, R. Salmon, F. Salzedas, D. Samaddar, U. Samm, D. Sandiford, P. Santa, M. I. K. Santala, B. Santos, A. Santucci, F. Sartori, R. Sartori, O. Sauter, R. Scannell, T. Schlummer, K. Schmid, V. Schmidt, S. Schmuck, M. Schneider, K. Schöpf, D. Schwörer, S. D. Scott, G. Sergienko, M. Sertoli, A. Shabbir, S. E. Sharapov, A. Shaw, R. Shaw, H. Sheikh, A. Shepherd, A. Shevelev, A. Shumack, G. Sias, M. Sibbald, B. Sieglin, S. Silburn, A. Silva, C. Silva, P. A. Simmons, J. Simpson, J. Simpson-Hutchinson, A. Sinha, S. K. Sipilä, A. C. C. Sips, P. Sirén, A. Sirinelli, H. Sjöstrand, M. Skiba, R. Skilton, K. Slabkowska, B. Slade, N. Smith, P. G. Smith, R. Smith, T. J. Smith, M. Smithies, L. Snoj, S. Soare, E. R. Solano, A. Somers, C. Sommariva, P. Sonato, A. Sopplesa, J. Sousa, C. Sozzi, S. Spagnolo, T. Spelzini, F. Spineanu, G. Stables, I. Stamatelatos, M. F. Stamp, P. Staniec, G. Stankunas, C. Stan-Sion, M. J. Stead, E. Stefanikova, I. Stepanov, A. V. Stephen, M. Stephen, A. Stevens, B. D. Stevens, J. Strachan, P. Strand, H. R. Strauss, P. Ström, G. Stubbs, W. Studholme, F. Subba, H. P. Summers, J. Svensson, L. Swiderski, T. Szabolics, M. Szawlowski, G. Szepesi, T. T. Suzuki, B. Tàl, T. Tala, A. R. Talbot, S. Talebzadeh, C. Taliercio, P. Tamain, C. Tame, W. Tang, M. Tardocchi, L. Taroni, D. Taylor, K. A. Taylor, D. Tegnered, G. Telesca, N. Teplova, D. Terranova, D. Testa, E. Tholerus, J. Thomas, J. D. Thomas, P. Thomas, A. Thompson, C.-A. Thompson, V. K. Thompson, L. Thorne, A. Thornton, A. S. Thrysoe, P. A. Tigwell, N. Tipton, I. Tiseanu, H. Tojo, M. Tokitani, P. Tolias, M. Tomes, P. Tonner, M. Towndrow, P. Trimble, M. Tripsky, M. Tsalas, P. Tsavalas, D. Tskhakaya jun, I. Turner, M. M. Turner, M. Turnyanskiy, G. Tvalashvili, S. G. J. Tyrrell, A. Uccello, Z. Ul-Abidin, J. Uljanovs, D. Ulyatt, H. Urano, I. Uytdenhouwen, A. P. Vadgama, D. Valcarcel, M. Valentinuzzi, M. Valisa, P. Vallejos Olivares, M. Valovic, M. Van De Mortel, D. Van Eester, W. Van Renterghem, G. J. van Rooij, J. Varje, S. Varoutis, S. Vartanian, K. Vasava, T. Vasilopoulou, J. Vega, G. Verdoolaege, R. Verhoeven, C. Verona, G. Verona Rinati, E. Veshchev, N. Vianello, J. Vicente, E. Viezzer, S. Villari, F. Villone, P. Vincenzi, I. Vinyar, B. Viola, A. Vitins, Z. Vizvary, M. Vlad, I. Voitsekhovitch, P. Vondràcek, N. Vora, T. Vu, W. W. Pires de Sa, B. Wakeling, C. W. F. Waldon, N. Walkden, M. Walker, R. Walker, M. Walsh, E. Wang, N. Wang, S. Warder, R. J. Warren, J. Waterhouse, N. W. Watkins, C. Watts, T. Wauters, A. Weckmann, J. Weiland, H. Weisen, M. Weiszflog, C. Wellstood, A. T. West, M. R. Wheatley, S. Whetham, A. M. Whitehead, B. D. Whitehead, A. M. Widdowson, S. Wiesen, J. Wilkinson, J. Williams, M. Williams, A. R. Wilson, D. J. Wilson, H. R. Wilson, J. Wilson, M. Wischmeier, G. Withenshaw, A. Withycombe, D. M. Witts, D. Wood, R. Wood, C. Woodley, S. Wray, J. Wright, J. C. Wright, J. Wu, S. Wukitch, A. Wynn, T. Xu, D. Yadikin, W. Yanling, L. Yao, V. Yavorskij, M. G. Yoo, C. Young, D. Young, I. D. Young, R. Young, J. Zacks, R. Zagorski, F. S. Zaitsev, R. Zanino, A. Zarins, K. D. Zastrow, M. Zerbini, W. Zhang, Y. Zhou, E. Zilli, V. Zoita, S. Zoletnik, and I. Zychor

Subjects
Physics, QC1-999
Abstract

A global heat flux model based on a fractional derivative of plasma pressure is proposed for the heat transport in fusion plasmas. The degree of the fractional derivative of the heat flux, α, is defined through the power balance analysis of the steady state. The model was used to obtain the experimental values of α for a large database of the Joint European Torus (JET) carbon-wall as well as ITER like-wall plasmas. The fractional degrees of the electron heat flux are found to be α

Published
2020
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6. Machine learning for accelerated bandgap prediction in strain-engineered quaternary III-V semiconductors

Author

Mondal, Badal, Westermayr, Julia, and Tonner-Zech, Ralf

Subjects
Condensed Matter - Materials Science
Abstract

Quaternary III-V semiconductors are one of the major promising material classes in optoelectronics. The bandgap and its character, direct or indirect, are the most important fundamental properties determining the performance and characteristics of optoelectronic devices. Experimental approaches screening a large range of possible combinations of III- and V-elements with variations in composition and strain are impractical for every target application. We present a combination of accurate first-principles calculations and machine learning based approaches to predict the properties of the bandgap for quaternary III-V semiconductors. By learning bandgap magnitudes and their nature at density functional theory accuracy based solely on the composition and strain features of the materials as an input, we develop a computationally efficient yet highly accurate machine learning approach that can be applied to a large number of compositions and strain values. This allows for a computationally efficient prediction of a vast range of materials under different strains, offering the possibility for virtual screening of multinary III-V materials for optoelectronic applications.

Published
2023
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7. Accurate first-principle bandgap predictions in strain-engineered ternary III-V semiconductors

Author

Mondal, Badal, Kröner, Marcel, Hepp, Thilo, Volz, Kerstin, and Tonner-Zech, Ralf

Subjects
Condensed Matter - Materials Science
Abstract

Tuning the bandgap in ternary III-V semiconductors via modification of the composition or the strain in the material is a major approach for the design of optoelectronic materials. Experimental approaches screening a large range of possible target structures are hampered by the tremendous effort to optimize the material synthesis for every target structure. We present an approach based on density functional theory efficiently capable of providing the bandgap as a function of composition and strain. Using a specific density functional designed for accurate bandgap computation (TB09) together with a band unfolding procedure and special quasirandom structures, we develop a computational protocol efficiently able to predict bandgaps. The approach's accuracy is validated by comparison to selected experimental data. We thus map the phase space of composition and strain (we call this the ``bandgap phase diagram'') for several important III-V compound semiconductors: GaAsP, GaAsN, GaPSb, GaAsSb, GaPBi, and GaAsBi. We show the application of these diagrams for identifying the most promising materials for device design. Furthermore, our computational protocol can easily be generalized to explore the vast chemical space of III-V materials with all other possible combinations of III- and V-elements., Comment: 13 pages, 7 figures, GitHub (https://bmondal94.github.io/Bandgap-Phase-Diagram/)

Published
2023
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8. Systematic strain-induced bandgap tuning in binary III-V semiconductors from density functional theory

Author

Mondal, Badal and Tonner-Zech, Ralf

Subjects
Condensed Matter - Materials Science
Abstract

The modification of the nature and size of bandgaps for III-V semiconductors is of strong interest for optoelectronic applications. Strain can be used to systematically tune the bandgap over a wide range of values and induce indirect-to-direct (IDT), direct-to-indirect (DIT), and other changes in bandgap nature. Here, we establish a predictive ab initio approach, based on density functional theory, to analyze the effect of uniaxial, biaxial, and isotropic strain on the bandgap. We show that systematic variation is possible. For GaAs, DITs were observed at 1.52% isotropic compressive strain and 3.52% tensile strain, while for GaP an IDT was found at 2.63% isotropic tensile strain. We additionally propose a strategy for the realization of direct-indirect transition by combining biaxial strain with uniaxial strain. Further transition points were identified for strained GaSb, InP, InAs, and InSb and compared to the elemental semiconductor silicon. Our analyses thus provide a systematic and predictive approach to strain-induced bandgap tuning in binary III-V semiconductors.

Published
2022
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9. Interpersonal violence and painful bladder symptoms in community-dwelling midlife to older women.

Author

Raphael, Eva, Van Den Eeden, Stephen K, Gibson, Carolyn J, Tonner, Chris, Thom, David H, Subak, Leslee, and Huang, Alison J

Subjects
Humans, Cystitis, Interstitial, Prevalence, Cross-Sectional Studies, Stress Disorders, Post-Traumatic, Violence, Adult, Aged, Aged, 80 and over, Middle Aged, Female, Patient Acuity, Intimate Partner Violence, bladder pain, interpersonal violence, posttraumatic stress disorder, urinary tract infections, Urologic Diseases, Aging, Pain Research, Chronic Pain, 2.1 Biological and endogenous factors, Aetiology, Mental Health, Clinical Research, Violence Research, Physical Injury - Accidents and Adverse Effects, Violence Against Women, Post-Traumatic Stress Disorder (PTSD), 2.3 Psychological, social and economic factors, Peace, Justice and Strong Institutions, Gender Equality, Paediatrics and Reproductive Medicine, Obstetrics & Reproductive Medicine
Abstract

BackgroundWomen are more likely to present with genitourinary complaints immediately after exposure to interpersonal violence, but little is known about the long-term effects of violence on women's urologic health, including their susceptibility to bladder pain and infections.ObjectiveTo determine whether lifetime interpersonal violence exposure and current posttraumatic stress disorder (PTSD) symptoms are associated with the prevalence or severity of painful bladder symptoms and a greater lifetime history of antibiotic-treated urinary tract infections in community-dwelling midlife and older women.Study designWe examined the cross-sectional data from a multiethnic cohort of community-dwelling women aged 40 to 80 years enrolled in a northern California integrated healthcare system. Women completed structured self-report questionnaires about their past exposure to physical and verbal/emotional intimate partner violence and sexual assault. The symptoms of PTSD were assessed using the PTSD checklist for the Diagnostic and Statistical Manual of Mental Disorders-Fourth Edition, Civilian version. Additional structured self-report measures assessed the current bladder pain, other lower urinary tract symptoms, and the history of antibiotic-treated urinary tract infections. Multivariable logistic regression models examined self-reported interpersonal violence exposure history and current PTSD symptoms in relation to current bladder pain and antibiotic-treated urinary tract infection history.ResultsAmong 1974 women (39% non-Latina White, 21% Black, 20% Latina, and 19% Asian), 22% reported lifetime interpersonal violence exposure, 22% reported bladder pain, and 60% reported a history of ever having an antibiotic-treated urinary tract infection. Lifetime experiences of sexual assault (odds ratio, 1.39; [95% confidence interval, 1.02-1.88]) and current PTSD symptoms (odds ratio, 1.96; [95% confidence interval, 1.45-2.65]) were associated with current bladder pain. A lifetime experience of physical intimate partner violence was associated with having a urinary tract infection at any time in life previously (odds ratio, 1.38; [95% confidence interval, 1.00-1.86]), as was emotional intimate partner violence (odds ratio, 1.88; [95% confidence interval, 1.43-2.48]), sexual assault (odds ratio, 1.44; [95% confidence interval, 1.09-1.91]), and current PTSD symptoms (odds ratio, 1.54; [95% confidence interval, 1.16-2.03]).ConclusionIn this ethnically diverse, community-based cohort, lifetime interpersonal violence exposures and current PTSD symptoms were independently associated with current bladder pain and the lifetime history of antibiotic-treated urinary tract infections in midlife to older women. The findings suggest that interpersonal violence and PTSD symptoms may be underrecognized markers of risk for urologic pain and infections in women, highlighting a need for trauma-informed care of these issues.

Published
2022

10. Click chemistry in ultra-high vacuum - tetrazine coupling with methyl enol ether covalently linked to Si(001)

Author

Glaser, T., Meinecke, J., Freund, L., Länger, C., Luy, J. -N., Tonner, R., Koert, U., and Dürr, M.

Subjects
Condensed Matter - Materials Science
Abstract

The additive-free tetrazine/enol ether click reaction was performed in ultra-high vacuum (UHV) with an enol ether group covalently linked to a silicon surface: Dimethyl 1,2,4,5-tetrazine-3,6-dicarboxylate molecules were coupled to the enol ether group of a functionalized cyclooctyne which was adsorbed on the silicon (001) surface via the strained triple bond of cyclooctyne. The reaction was observed at a surface temperature of 380 K by means of X-ray photoelectron spectroscopy (XPS). No indications for tetrazine molecules which bind directly to the Si(001) surface via the nitrogen atoms were detected. A moderate energy barrier was deduced for this click reaction in vacuum by means of density functional theory based calculations, in good agreement with the experimental results. This UHV-compatible click reaction thus opens a new, flexible route for synthesizing covalently bound organic architectures.

Published
2020

11. Authority: On the Revaluation of a Value

Author

Tonner, Philip

Abstract

This paper, while not presenting a general discussion of authority in education, attempts to uncover some of the anomalies, paradoxes and tensions in the concept. It will argue for a revaluation of authority as an educational virtue, as a form of participatory guidance that is an aid to growth. The paper intends to help provoke continued debate over our perceived educational virtues and vices. I argue that virtuous authority is authority exercised from the point of view of a "larger experience and a wider horizon." If teachers' 'pedagogical imperative' is to bridge the gap between forms of knowledge and their pupils, then their practice will involve authority. I suggest here that such authority should be repositioned as participatory, immanent and democratic. As Dewey says, 'The need for authority is…constant…[I]t is the need for principles that are both stable enough and flexible enough to give direction to the processes of living in its vicissitudes and uncertainties.' In answer to this, I suggest that teachers practice their authority in order to create stable yet flexible, open and indeterminate, but not chaotic situations that combine with pupils' experiences in such a way as to enable educational growth. Authority practised as a form of participatory guidance, to pursue this Deweyan line of argument, can be 'an aid to freedom' and not freedom's enemy. This paper will argue that authority, so revalued, ought to be cultivated in our educational thought and practice. "Eds": This paper forms part of a Special Issue titled 'Beyond Virtue and Vice: Education for a Darker Age', in which the editors invited authors to engage in exercises of 'transvaluation'. Certain apparently settled educational concepts (from agency and fulfilment to alienation and ignorance) can be reinterpreted and transvaluated (in a Nietzschean vein) such that virtues become vices, and vices, virtues. The editors encouraged authors to employ polemics and some occasional exaggeration to reimagine educational values that are all too readily accepted within contemporary educational discourses.

Published
2022
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12. Beyond Virtue and Vice: A Return to Uncertainty

Author

Kenklies, Karsten, Michael Lewin, David, and Tonner, Philip

Abstract

Education is astonishingly simple. We have all been through it, whether as children or later in life--indeed, many of us are still going through it in some form or other; we all know what works; and we are all committed to realising its individual and social potential. Such a view of the matter might dispense with the need for philosophy of education altogether as the problems of education are seen as little more than puzzles to be solved. We know (or think that we know) what we want to achieve, the challenge is how to do so most efficiently. If only the virtues of education were that perspicuous, that simple. If only the vices were so easily identified and expunged. It turns out that education is astonishingly complex. The following chapters aspire to re-introduce a certain complexity that abstains from an all-too-easy understanding. They seek not to offer solutions, but complications, disruptions and dissensions. The authors assume positions against the usual associations and evaluations regarding certain words and phrases--a revaluation that turns the virtues to vices and the vices to virtues.

Published
2022
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13. Designing over uncertain outcomes with stochastic sampling Bayesian optimization

Author

Tonner, Peter D., Samarov, Daniel V., and Kusne, A. Gilad

Subjects
Statistics - Machine Learning, Computer Science - Machine Learning
Abstract

Optimization is becoming increasingly common in scientific and engineering domains. Oftentimes, these problems involve various levels of stochasticity or uncertainty in generating proposed solutions. Therefore, optimization in these scenarios must consider this stochasticity to properly guide the design of future experiments. Here, we adapt Bayesian optimization to handle uncertain outcomes, proposing a new framework called stochastic sampling Bayesian optimization (SSBO). We show that the bounds on expected regret for an upper confidence bound search in SSBO resemble those of earlier Bayesian optimization approaches, with added penalties due to the stochastic generation of inputs. Additionally, we adapt existing batch optimization techniques to properly limit the myopic decision making that can arise when selecting multiple instances before feedback. Finally, we show that SSBO techniques properly optimize a set of standard optimization problems as well as an applied problem inspired by bioengineering.

Published
2019

14. Understanding the correlation between electronic coupling and energetic stability of molecular crystal polymorphs: The instructive case of quinacridone

Author

Winkler, Christian, Jeindl, Andreas, Mayer, Florian, Hofmann, Oliver T., Tonner, Ralf, and Zojer, Egbert

Subjects
Condensed Matter - Materials Science
Abstract

A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with its multiple, structurally fundamentally different polymorphs and their diverse intermolecular interactions an ideal test case for analyzing the correlation between the electronic coupling in a specific configuration and the configuration's energetic stability. To provide an in-depth analysis of this correlation, starting from the $\alpha$-polymorph of quinacridone, we also construct a coplanar model crystal. This allows us to systematically compare the displacement-dependence of the electronic coupling with that of the total energy. In this way, we identify the combination of Pauli repulsion and orbital rehybridization as the driving force steering the system towards a structure in which the electronic coupling is minimal (especially for the valence band and at small displacements). The general nature of these observations is supported by equivalent trends for an analogous pentacene model system. This underlines that the design of high-performance materials cannot rely on the "natural" assembly of the $\pi$-conjugated backbones of organic semiconductors into their most stable configurations. Rather, it must include the incorporation of functional groups that steer crystal packing towards more favorable structures, where aiming for short-axis displacements or realizing comparably large long-axis displacements appear as strategies worthwhile exploring., Comment: This article has been removed by arXiv administrators because the submitter did not have the rights to agree to the license at the time of submission

Published
2019
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15. Nurse Practitioners and Physician Assistants: An Underestimated Workforce for Older Adults with Cancer

Author

Coombs, Lorinda A, Max, Wendy, Kolevska, Tatjana, Tonner, Chris, and Stephens, Caroline

Subjects
Health Services and Systems, Biomedical and Clinical Sciences, Health Sciences, Cancer, Clinical Research, Health Services, Aged, Aged, 80 and over, Cross-Sectional Studies, Female, Humans, Male, Medicare, Neoplasms, Nurse Practitioners, Physician Assistants, SEER Program, United States, cancer workforce, geriatric oncology, nurse practitioners, physician assistants, Medical and Health Sciences, Geriatrics, Biomedical and clinical sciences, Health sciences, Psychology
Abstract

ObjectivesTo describe the composition of the US provider workforce for adults with cancer older than 65 years and to determine whether there were differences in patients who received care from different providers (eg, nurse practitioners [NPs], physician assistants [PAs], and specialty physicians).DesignObservational, cross-sectional study.SettingAdults within the 2013 Surveillance, Epidemiology, and End Results cancer registries linked to the Medicare claims database.ParticipantsMedicare beneficiaries who received ambulatory care for any solid or hematologic malignancies.MeasurementsInternational Classification of Diseases, Ninth Revision (ICD-9), diagnosis codes were used to identify Medicare patient claims for malignancies in older adults. Providers for those ambulatory claims were identified using taxonomy codes associated with their National Provider Identifier number.ResultsA total of 2.5 million malignancy claims were identified for 201, 237 patients, with 15, 227 providers linked to claims. NPs comprised the largest group (31.5%; n = 4,806), followed by hematology/oncology physicians (27.7%; n = 4,222), PAs (24.7%; n = 3767), medical oncologists (10.9%; n = 661), gynecological oncologists (2.6%; n = 403), and hematologists (2.4%; n = 368). Rural cancer patients were more likely to receive care from NPs (odds ratio [OR] = 1.84; 95% confidence interval [CI] = 1.65-2.05) or PAs (OR = 1.57; 95% CI = 1.40-1.77) than from physicians. Patients in the South were more likely to receive care from NPs (OR = 1.36; 95% CI = 1.24-1.49).ConclusionsA large proportion of older adults with cancer receive care from NPs and PAs, particularly those who reside in rural settings and in the southern United States. Workforce strategies need to integrate these provider groups to effectively respond to the rising need for cancer care within the older adult population.

Published
2019

16. Structure and vibrational properties of the PTCDA/Ag(111) interface: Bilayer vs. monolayer

Author

Zaitsev, N. L., Jakob, P., and Tonner, R.

Subjects
Condensed Matter - Mesoscale and Nanoscale Physics
Abstract

The structural and vibrational properties of metal-organic interfaces have been examined by means of infrared (IR) absorption spectroscopy and density functional theory (DFT) with an approach accounting for long-range dispersive interactions. We focus on a comparative study of the PTCDA monolayer and bilayer on Ag(111). The equilibrium geometry at the molecule-metal interface and the infrared spectrum of the chemisorbed monolayer of PTCDA on Ag(111) are well described by the computations. In the bilayer structure, the presence of a physisorbed adlayer on top of PTCDA/Ag(111) presents a challenge for DFT. As previously described for other systems, the polarization of the substrate is not captured correctly and results in too low energies of frontier molecular orbitals. This results in an apparent contribution from the vibrations of second-layer PTCDA to the IR spectrum from interfacial dynamical charge transfer processes. After removing these peaks with artificially strong intensity, calculated and experimental data show good agreement and the IR spectrum can be described as the sum of the spectra of the PTCDA/Ag(111) contact layer and a physisorbed PTCDA monolayer on top., Comment: 9 pages, 7 figures

Published
2018
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17. Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides

Author

Rosenow, Phil, Bannow, Lars C., Fischer, Eric W., Stolz, Wolfgang, Volz, Kerstin, Koch, Stephan W., and Tonner, Ralf

Subjects
Condensed Matter - Materials Science
Abstract

While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches. The root of this lies in the strong distortion N atoms exert on most host materials. Here, we resolve these issues by combining density functional theory calculations based on the meta-GGA functional presented by Tran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs). Exploring the requirements posed to supercells, we show that the distortion field of a single N atom must be allowed to decrease so far, that it does not overlap with its periodic images. This also prevents spurious electronic interactions between translational symmetric atoms, allowing to compute band gaps in very good agreement with experimentally derived reference values. These results open up the field of dilute nitride compound semiconductors to predictive ab initio calculations., Comment: 17 pages, 4 figures

Published
2017
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18. An ab initio based approach to optical properties of semiconductor heterostructures

Author

Bannow, L. C., Rosenow, P., Springer, P., Fischer, E. W., Hader, J., Moloney, J. V., Tonner, R., and Koch, S. W.

Subjects
Condensed Matter - Materials Science
Abstract

A procedure is presented that combines density functional theory computations of bulk semiconductor alloys with the semiconductor Bloch equations, in order to achieve an ab initio based prediction of the optical properties of semiconductor alloy heterostructures. The parameters of an eight-band kp-Hamiltonian are fitted to the effective band structure of an appropriate alloy. The envelope function approach is applied to model the quantum well using the kp-wave functions and eigenvalues as starting point for calculating the optical properties of the heterostructure. It is shown that Luttinger parameters derived from band structures computed with the TB09 density functional reproduce extrapolated values. The procedure is illustrated by computing the absorption spectra for a (AlGa)As/Ga(AsP)/(AlGa)As quantum well system with varying phosphide content in the active layer.

Published
2017
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19. Experimental and Computational Study of Isomerically Pure Soluble Aza-phthalocyanines and Azasubphthalocyanines of Varying Number of Aza Units

Author

Liebold, Martin, Sharikow, Eugen, Seikel, Elisabeth, Trombach, Lukas, Harms, Klaus, Zimčík, Petr, Nováková, Veronika, Tonner, Ralf, and Sundermeyer, Jörg

Subjects
Physics - Chemical Physics
Abstract

Herein, we present a series of isomerically pure, peripherically alkyl substituted, soluble and low aggregating azaphthalocyanines as well as their new, smaller hybrid homologues, the azasubphthalocyanines. The focus lies on the effect of the systematically increasing number of aza building blocks [-N=] replacing the non peripheral [-CH=] units and its influence on physical and photophysical properties of these chromophores. The absolute and relative HOMO-LUMO energies of azaphthalocyanines was analyzed using UV-Vis, CV and compared to density functional theory calculations (B3LYP, TD-DFT). Crystals of substituted subphthalocyanine, N2-Pc*H2 and N4-[Pc*Zn$\cdot$H2O] were obtained out of DCM. For the synthesis of the valuable tetramethyltetraline phthalocyanine building block a new highly efficient synthesis involving a nearly quantitative CoII catalyzed aerobic autoxidation step is introduced replacing inefficient KMnO4/pyridine as oxidant. The lowering of the HOMO level is revealed as the determining factor for the trend in the adsorption energies by electronic structure analysis.

Published
2016
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20. Site-specific reactivity of ethylene at distorted dangling bond configurations on Si(001)

Author

Pecher, Josua, Mette, Gerson, Dürr, Michael, and Tonner, Ralf

Subjects
Physics - Chemical Physics
Abstract

We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help to understand the influence of surface defects and precoverage on the reactivity of organic molecules on semiconductor surfaces in general. Our results show that the reactivity on surface dimers fully enclosed by hydrogen covered atoms is essentially unchanged compared to the clean surface. This is confirmed by our scanning tunnelling microscopy measurements. On the contrary, adsorption sites with partially covered surface dimers show a drastic increase in reactivity. This is due to a lowering of the reaction barrier by more than fifty percent compared to the clean surface, which is in line with previous experiments. Adsorption on dimers enclosed by molecule (ethylene) covered surface atoms is reported to have a highly decreased reactivity, a result of destabilization of the intermediate state due to steric repulsion, as quantified with the periodic energy decomposition analysis (pEDA). Furthermore, an approach for the calculation of Gibbs energies of adsorption based on statistical thermodynamics considerations is applied to the system. The results show that the loss in molecular entropy leads to a significant destabilization of adsorption states.

Published
2016
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21. Comparison of the periodic slab approach with the finite cluster ansatz for metal-organic interfaces at the example of PTCDA on Ag(110)

Author

Banerjee, Jaita, Behnle, Stefan, Galbraith, Martin C. E., Mack, Hans-Georg, Settels, Volker, Engels, Bernd, Tonner, Ralf, and Fink, Reinhold F.

Subjects
Physics - Chemical Physics
Abstract

We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with 18 to 290 Ag atoms. Fermi smearing and fixing of cluster borders are required to make the cluster calculation feasible and realistic. The considered adsorption structure and energy of a PTCDA molecule on the Ag(110) surface is not well reproduced with clusters containing only two metallic layers. However, clusters with four layers of silver atoms and sufficient lateral extension reproduce the adsorbate structure within 0.02 \AA\ and adsorption energies within 10\% of the slab result. A consideration of the computational effort shows that the cluster approach is a competitive alternative to methods using periodic boundary conditions and of particular interest for research at surface defects and other systems that do not show periodic symmetry.

Published
2016
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22. Adsorption geometry and the interface states: The relaxed and compressed phases of NTCDA/Ag(111)

Author

Jakob, P., Zaitsev, N. L., Namgalies, A., Tonner, R., Nechaev, I. A., Tautz, F. S., Höfer, U., and Sanchez-Portal, D.

Subjects
Condensed Matter - Materials Science
Abstract

The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayer) of NTCDA on Ag(111) have been investigated using two-photon-photoemission to derive precise interface state energies for these closely related systems. The experimental values are reproduced by our DFT calculations using different treatments of dispersion interactions (optB88, PBE-D3) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. This underlines the trustworthiness regarding the description of geometric and electronic properties., Comment: 10 pages, 5 figures, 3 tables

Published
2016
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24. Role of Molecular Orientation: Comparison of Nitrogenous Aromatic Small Molecule Inhibitors for Area-Selective Atomic Layer Deposition

Author

Shearer, Alexander, Pieck, Fabian, Yarbrough, Josiah, Werbrouck, Andreas, Tonner-Zech, Ralf, and Bent, Stacey F.

Abstract

Area-selective atomic layer deposition (AS-ALD) shows great potential for meeting the stringent demands of the semiconductor industry for precision nanopatterning. Small molecule inhibitors (SMIs) have recently proven to be a promising, industry-compatible means of achieving AS-ALD. In this work, we compare three nitrogenous aromatic SMIs – aniline, pyrrole, and pyridine – for their ability to block Al2O3ALD on copper with (CuOx) and without (Cu) a native oxide. We find that pyrrole and aniline perform much better as inhibitors than pyridine does. Furthermore, when redosed on copper before every ALD cycle in an ABC scheme, pyrrole and aniline provide outstanding inhibition, facilitating the selective deposition of over 11 nm of Al2O3on an SiO2growth surface in the presence of Cu with 99.9% selectivity. By combining both theory and experiment, we provide new understanding of the mechanisms by which selectivity is prolonged and lost. First, we show that whereas pyrrole and aniline adsorb in a planar bonding orientation, pyridine binds upright at the copper surface, and we propose that the upright molecular orientation is the origin of the ineffective inhibition of pyridine. Second, we find that the CuOxsurface is inherently more reactive than the Cu surface, leading to an eventual loss of selectivity, despite the redosing of the inhibitor. Finally, we observe that redosing of aniline protects the copper surface from undesired oxidation, whereas the redosing of pyridine does not. As such, we posit that a likely benefit of redosing is preventing oxidation and thus reducing reactive site formation during ALD. Through this work, we demonstrate the capability of nitrogenous aromatics to serve as SMIs for AS-ALD, and we contribute insights regarding the role of molecular orientation on inhibition and the impact of ALD process parameters on selectivity.

Published
2025
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25. Variations in Radiographic Procedure Use for Medicare Patients With Rheumatoid Arthritis

Author

Schmajuk, Gabriela, Tonner, Chris, Trupin, Laura, and Yazdany, Jinoos

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Health Sciences, Biomedical Imaging, Autoimmune Disease, Rheumatoid Arthritis, Aging, Arthritis, Inflammatory and immune system, Absorptiometry, Photon, Aged, Aged, 80 and over, Arthritis, Rheumatoid, Cross-Sectional Studies, Female, Humans, Joints, Magnetic Resonance Imaging, Male, Medical Overuse, Medicare, Radiography, Retrospective Studies, United States, Public Health and Health Services, Psychology, Clinical sciences, Allied health and rehabilitation science
Abstract

ObjectiveIn 2013, the American College of Rheumatology published its Choosing Wisely list, which identified 2 radiographic procedures (peripheral joint magnetic resonance imaging [MRI] and dual x-ray absorptiometry [DXA] scans) that were at risk for overuse.MethodsWe performed a retrospective cross-sectional cohort study to measure the use of peripheral joint MRI, peripheral joint radiographs, and DXA scans in a national cohort of Medicare patients with rheumatoid arthritis (RA) during 2008-2009, before the start of the Choosing Wisely campaign. Diagnoses were identified via International Classification of Diseases, Ninth Revision, codes; utilization was calculated using Current Procedural Terminology codes. Utilization was analyzed at the individual level and at the regional level (by hospital referral region [HRR]).ResultsThere were 8,051 patients with RA who were included: 81% were women, and the mean age was 76 years. Over a 2-year period, the mean number of peripheral joint MRIs per beneficiary was 0.3 (median 0 [range 0-50]), peripheral joint radiographs per beneficiary was 2.6 (median 1 [range 0-33]), and DXA scans per beneficiary was 0.7 (median 0 [range 0-11]). Only 6.8% of patients received >1 peripheral joint MRI, and 6% of HRRs had a mean number of peripheral joint MRIs >1.ConclusionThere is variation in the use of peripheral joint MRI, peripheral joint radiographs, and DXA scans among Medicare patients with RA, although only a small number of HRRs have consistently high utilization. Although we cannot judge the appropriateness of each procedure, variation in use across regions signals the need for investigations to examine potential overutilization.

Published
2017

26. Extent of hydrogen coverage of Si(001) under chemical vapor deposition conditions from ab initio approaches

Author

Rosenow, Phil and Tonner, Ralf

Subjects
Physics - Chemical Physics, Condensed Matter - Materials Science
Abstract

The extent of hydrogen coverage of the Si(001)c(4x2) surface in the presence of hydrogen gas has been studied with dispersion corrected density functional theory. Electronic energy contributions are well described using a hybrid functional. The temperature dependence of the coverage in thermodynamic equilibrium was studied computing the phonon spectrum in a supercell approach. As an approximation to these demanding computations, an interpolated phonon approach was found to give comparable accuracy. The simpler ab initio thermodynamic approach is not accurate enough for the system studied, even if corrections by the Einstein model for surface vibrations are considered. The on-set of H2 desorption from the fully hydrogenated surface is predicted to occur at temperatures around 750 K. Strong changes in hydrogen coverage are found between 1000 and 1200 K in good agreement with previous reflectance anisotropy spectroscopy experiments. These findings allow a rational choice for the surface state in the computational treatment of chemical reactions under typical metal organic vapor phase epitaxy conditions on Si(001).

Published
2016
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27. Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys

Author

Bannow, Lars C., Rubel, Oleg, Rosenow, Phil, Badescu, Stefan C., Hader, Jorg, Moloney, Jerome V., Tonner, Ralf, and Koch, Stephan W.

Subjects
Condensed Matter - Materials Science
Abstract

Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence of Eg has been found to be linear at low concentrations x and dominated by a valence band-defect level anticrossing between As and Bi occupied p levels. This dependence breaks down at high concentrations where empirical models accounting only for the As-Bi interaction are not applicable. Predictive models for the valence band hybridization require a first-principle understanding which can be obtained by density functional theory with the main challenges being the proper description of Eg and the spin-orbit coupling. By using an efficient method to include these effects, it is shown here that at high concentrations Eg is modified mainly by a Bi-Bi p orbital interaction and by the large Bi atom-induced strain. This points to the role of different atomic configurations obtained by varying the experimental growth conditions in engineering arsenide band gaps, in particular for telecommunication laser technology., Comment: 22 pages, 10 Figures

Published
2016
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28. Inelastic Decay of Electrons in the Shockley-type Metal-Organic Interface States

Author

Tsirkin, S. S., Zaitsev, N. L., Nechaev, I. A., Tonner, R., Hoefer, U., and Chulkov, E. V.

Subjects
Condensed Matter - Materials Science
Abstract

We present a theoretical study of lifetimes of interface states (IS) on metal-organic interfaces PTCDA/Ag(111), NTCDA/Ag(111), PFP/Ag(111), and PTCDA/Ag(100), describing and explaining the recent experimental data. By means of unfolding the band structure of one of the interfaces under study onto the Ag(111) Brillouin zone we demonstrate, that the Brillouin zone folding upon organic monolayer deposition plays a minor role in the phase space for electron decay, and hence weakly affects the resulting lifetimes. The presence of the unoccupied molecular states below the IS gives a small contribution to the IS decay rate mostly determined by the change of the phase space of bulk states upon the energy shift of the IS. The calculated lifetimes follow the experimentally observed trends. In particular, we explain the trend of the unusual increase of the IS lifetimes with rising temperature., Comment: 8 pages, 5 figures

Published
2015
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29. A new era of quality measurement in rheumatology

Author

Tonner, Chris, Schmajuk, Gabriela, and Yazdany, Jinoos

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Aging, Networking and Information Technology R&D (NITRD), Clinical Research, Arthritis, Autoimmune Disease, Bioengineering, Health Services, Generic health relevance, Good Health and Well Being, Electronic Health Records, Humans, Medical Informatics, Quality Assurance, Health Care, Registries, Reimbursement, Incentive, Retrospective Studies, Rheumatology, United States, electronic clinical quality measures, registries, quality of care, rheumatology, Arthritis & Rheumatology, Clinical sciences
Abstract

Purpose of reviewThis article reviews the evolution of quality measurement in rheumatology, highlighting new health-information technology infrastructure and standards that are enabling unprecedented innovation in this field.Recent findingsSpurred by landmark legislation that ties physician payment to value, the widespread use of electronic health records, and standards such as the Quality Data Model, quality measurement in rheumatology is rapidly evolving. Rather than relying on retrospective assessments of care gathered through administrative claims or manual chart abstraction, new electronic clinical quality measures (eCQMs) allow automated data capture from electronic health records. At the same time, qualified clinical data registries, like the American College of Rheumatology's Rheumatology Informatics System for Effectiveness registry, are enabling large-scale implementation of eCQMs across national electronic health record networks with real-time performance feedback to clinicians. Although successful examples of eCQM development and implementation in rheumatology and other fields exist, there also remain challenges, such as lack of health system data interoperability and problems with measure accuracy.SummaryQuality measurement and improvement is increasingly an essential component of rheumatology practice. Advances in health information technology are likely to continue to make implementation of eCQMs easier and measurement more clinically meaningful and accurate in coming years.

Published
2017

30. Using health-system-wide data to understand hepatitis B virus prophylaxis and reactivation outcomes in patients receiving rituximab

Author

Schmajuk, Gabriela, Tonner, Chris, Trupin, Laura, Li, Jing, Sarkar, Urmimala, Ludwig, Dana, Shiboski, Stephen, Sirota, Marina, Dudley, R Adams, Murray, Sara, and Yazdany, Jinoos

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Hepatitis, Patient Safety, Minority Health, Hepatitis - B, Health Services, Liver Disease, Digestive Diseases, Clinical Research, Chronic Liver Disease and Cirrhosis, Prevention, Infectious Diseases, 4.4 Population screening, 6.1 Pharmaceuticals, Infection, Good Health and Well Being, Adolescent, Adult, Aged, Electronic Health Records, Female, Hepatitis B, Humans, Immunologic Factors, Male, Middle Aged, Retrospective Studies, Rituximab, Secondary Prevention, Young Adult, ambulatory care, hepatitis B virus reactivation, high-risk immunosuppressive drugs, patient safety, Arthritis & Rheumatology, Biomedical and clinical sciences, Clinical sciences
Abstract

Hepatitis B virus (HBV) reactivation in the setting of rituximab use is a potentially fatal but preventable safety event. The rate of HBV screening and proportion of patients at risk who receive antiviral prophylaxis in patients initiating rituximab is unknown.We analyzed electronic health record (EHR) data from 2 health systems, a university center and a safety net health system, including diagnosis grouper codes, problem lists, medications, laboratory results, procedures codes, clinical encounter notes, and scanned documents. We identified all patients who received rituximab between 6/1/2012 and 1/1/2016. We calculated the proportion of rituximab users with inadequate screening for HBV according to the Centers for Disease Control guidelines for detecting latent HBV infection before their first rituximab infusion during the study period. We also assessed the proportion of patients with positive hepatitis B screening tests who were prescribed antiviral prophylaxis. Finally, we characterized safety failures and adverse events.We included 926 patients from the university and 132 patients from the safety net health system. Sixty-one percent of patients from the university had adequate screening for HBV compared with 90% from the safety net. Among patients at risk for reactivation based on results of HBV testing, 66% and 92% received antiviral prophylaxis at the university and safety net, respectively.We found wide variations in hepatitis B screening practices among patients receiving rituximab, resulting in unnecessary risks to patients. Interventions should be developed to improve patient safety procedures in this high-risk patient population.

Published
2017

31. Electron-Vibron Coupling at Metal-Organic Interfaces from Theory and Experiment

Author

Rosenow, Phil, Jakob, Peter, and Tonner, Ralf

Subjects
Physics - Chemical Physics, Condensed Matter - Materials Science
Abstract

We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively. We combine infrared absorption spectroscopy and dispersion-corrected density functional theory calculations to analyze dynamic dipole moments and electron-vibron coupling at the interface. We demonstrate that interfacial dynamical charge transfer is the dominant cause of infrared activity in these systems and that it correlates with results from partial charge and density of states analysis. Nuclear motion generates an additional dynamic dipole moment but represents a minor effect except for modes with significant out-of-plane amplitudes., Comment: 15 pages, 4 figures

Published
2015
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32. A periodic Energy Decomposition Analysis (pEDA) method for the Investigation of Chemical Bonding in Extended Systems

Author

Raupach, Marc and Tonner, Ralf

Subjects
Physics - Chemical Physics
Abstract

The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy between two fragments (e.g. the adsorption energy of a molecule on a surface) into several well-defined terms: preparation, electrostatic and dispersion interaction, Pauli repulsion and orbital relaxation energies. The pEDA presented here for an AO-based implementation can handle restricted and unrestricted fragments for 0D to 3D systems considering periodic boundary conditions with and without the determination of fragment occupations. For the latter case, reciprocal space sampling is enabled. The new method gives comparable results to established schemes for molecular systems and shows good convergence with respect to the basis set (TZ2P), the integration accuracy and k-space sampling. Four typical bonding scenarios for surface adsorbate complexes were chosen to highlight the performance of the method representing insulating (CO on MgO(001)), metallic (H$_2$ on M(001), M = Pd, Cu) and semiconducting (CO and C$_2$H$_2$ on Si(001)c(4x2)) substrates. These examples cover the regimes of metallic, semiconducting and insulating substrates as well as bonding scenarios ranging from weakly interacting to covalent (shared electron and donor acceptor) bonding. The results presented lend confidence, that the pEDA will be a powerful tool for the analysis of surface-adsorbate binding in the future, enabling the transfer of concepts like ionic and covalent binding, donor-acceptor interaction, steric repulsion and others to extended systems.

Published
2015
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34. Factors associated with access to rheumatologists for Medicare patients

Author

Schmajuk, Gabriela, Tonner, Chris, and Yazdany, Jinoos

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Autoimmune Disease, Arthritis, Aging, Inflammatory and immune system, Health Services Accessibility, Humans, Medicare, Rheumatic Diseases, Rheumatologists, Rheumatology, United States, Access to care, Distance, Public Health and Health Services, Arthritis & Rheumatology, Clinical sciences
Abstract

ObjectiveDespite looming rheumatologist shortages and a growing number of patients with arthritis and other rheumatic conditions, nationwide estimates of access to rheumatology care have never been reported. We aimed to measure travel times as a proxy to access to care and to determine the individual and area-level factors associated with long travel times to rheumatologists in the U.S.MethodsWe used Medicare Part B claims for the 2009 Medicare Chronic Condition Warehouse 5% rheumatoid arthritis/osteoarthritis cohort. Using Google Maps we estimated driving time from the center of a beneficiary's home ZIP code to the center of their rheumatologist's office ZIP code. We examined predictors of travel time ≥90 min in a series of generalized linear mixed models adjusting for rheumatologist supply, rurality, and individual patient characteristics including age, race, gender, and income.ResultsWe included 41,693 Medicare beneficiaries with 1 or more visits to a rheumatologist in 2009. The median estimated beneficiary travel time to a rheumatologist was 22 min [interquartile range (IQR): 12-40 min]. Overall, 7% of beneficiaries traveled 90 min or longer to visit a rheumatologist. Even after adjusting for covariates, independent predictors of long travel times included living in areas with no or low supply of rheumatologists and living in the Mountain region of the U.S.ConclusionsA small but significant proportion of patients in the U.S. traveled very long distances to visit a rheumatologist, and most of these individuals resided in areas with no or low supplies of rheumatologists. These data suggest that addressing shortages in rheumatology care for patients in low-supply areas is a key target for improving access to rheumatologists.

Published
2016

38. Interactions between patients, providers, and health systems and technical quality of care.

Author

Yelin, Edward, Yazdany, Jinoos, Tonner, Chris, Trupin, Laura, Criswell, Lindsey A, Katz, Patricia, and Schmajuk, Gabriela

Subjects
Humans, Lupus Erythematosus, Systemic, Risk Factors, Cross-Sectional Studies, Communication, Interpersonal Relations, Professional-Patient Relations, Rheumatology, Health Status, Socioeconomic Factors, Adult, Aged, Middle Aged, Continental Population Groups, Ethnic Groups, Delivery of Health Care, Quality Indicators, Health Care, San Francisco, Female, Male, Healthcare Disparities, Outcome and Process Assessment, Health Care, Ethnicity, Racial Groups, Behavioral and Social Science, Lupus, Clinical Research, Autoimmune Disease, 8.1 Organisation and delivery of services, Health and social care services research, Clinical Sciences, Public Health and Health Services, Psychology
Abstract

ObjectivePrior studies have established disparities by race/ethnicity and socioeconomic status (SES) in the kind, quantity, and technical quality of systemic lupus erythematosus (SLE) care and outcomes. In this study we evaluate whether disparities exist in assessments of interactions with health care providers and health plans and whether such interactions affect the technical quality of SLE care.MethodsData derive from the Lupus Outcomes Study (LOS). Principal data collection is an annual structured phone interview including items from the Consumer Assessment of Health Plans and Interpersonal Processes of Care Scale measuring dimensions of health care interactions. We use general estimating equations to assess whether disparities exist by race/ethnicity and SES in being in the lowest quartile of ratings of such interactions and whether ratings in the lowest quartile of interactions are associated with technical quality of care after adjustment for sociodemographic and disease characteristics.ResultsIn the 2012 LOS interview, there were 793 respondents, of whom 640 had ≥1 visit to their principal SLE provider. Nonwhite race/ethnicity and education were not associated with low ratings on any dimension of provider or system interaction; poverty was associated only with low ratings of health plan interactions. After adjustment for demographics, SLE status, and health care variables, ratings in the lowest quartile on all dimensions were associated with significantly lower technical quality of care.ConclusionRatings in the lowest quartile on all dimensions of interactions with providers and the health care system were associated with lower technical quality of care, potentially resulting in poorer SLE outcomes.

Published
2015

41. Effects of state-wide implementation of the Los Angeles Motor Scale for triage of stroke patients in clinical practice

Author

Behnke, Stefanie, Schlechtriemen, Thomas, Binder, Andreas, Bachhuber, Monika, Becker, Mark, Trauth, Benedikt, Lesmeister, Martin, Spüntrup, Elmar, Walter, Silke, Hoor, Lukas, Ragoschke-Schumm, Andreas, Merzou, Fatma, Tarantini, Luca, Bertsch, Thomas, Guldner, Jürgen, Magull-Seltenreich, Achim, Maier, Frank, Massing, Christoph, Fischer, Volkmar, Gawlitza, Michael, Donnevert, Katrin, Lamberty, Hans-Michael, Jung, Stefan, Strittmatter, Matthias, Tonner, Silke, Schuler, Johannes, Liszka, Robert, Wagenpfeil, Stefan, Grunwald, Iris Q., Reith, Wolfgang, and Fassbender, Klaus

Published
2021
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42. Receipt of Glucocorticoid Monotherapy Among Medicare Beneficiaries With Rheumatoid Arthritis

Author

Yazdany, Jinoos, Tonner, Chris, Schmajuk, Gabriela, Lin, Grace A, and Trivedi, Amal N

Subjects
Arthritis, Rheumatoid Arthritis, Autoimmune Disease, Aging, Clinical Research, Inflammatory and immune system, Age Factors, Aged, Aged, 80 and over, Antirheumatic Agents, Arthritis, Rheumatoid, Chi-Square Distribution, Drug Prescriptions, Drug Therapy, Combination, Drug Utilization Review, Eligibility Determination, Female, Glucocorticoids, Hospitalization, Humans, Insurance Benefits, Logistic Models, Male, Medicare Part D, Multivariate Analysis, Office Visits, Practice Patterns, Physicians', Quality Indicators, Health Care, Referral and Consultation, Socioeconomic Factors, Time Factors, United States, Clinical Sciences, Public Health and Health Services, Psychology
Abstract

ObjectiveUsing disease-modifying antirheumatic drugs (DMARDs) improves outcomes in rheumatoid arthritis (RA) and is a nationally endorsed quality measure. We investigated the prevalence and predictors of receiving glucocorticoids alone for the treatment of RA in a nationwide sample of Medicare beneficiaries.MethodsAmong individuals ages ≥65 years with RA enrolled in the Part D prescription drug benefit in 2009, we compared those with ≥1 DMARD claim to those receiving glucocorticoid monotherapy, defined as no DMARD claim and an annual glucocorticoid supply of ≥180 days or an annual dose of ≥900 mg of prednisone or equivalent. We fit multivariable models to determine the sociodemographic and clinical factors associated with glucocorticoid monotherapy.ResultsOf 8,125 beneficiaries treated for RA, 10.2% (n = 825) received glucocorticoids alone. Beneficiaries with low incomes were more likely to receive glucocorticoids alone (12.3%; 95% confidence interval [95% CI] 10.9-13.8% versus 9.4%; 95% CI 8.6-10.1%), as were those living in certain US regions. More physician office visits and hospitalizations were associated with glucocorticoid monotherapy. Individuals who had no contact with a rheumatologist were significantly more likely to receive glucocorticoids alone (17.5%; 95% CI 16.0-19.0% versus 8.5%; 95% CI 7.4-9.5% for those with no rheumatology visits versus 1-4 visits).ConclusionApproximately 1 in 10 Medicare beneficiaries treated for RA received glucocorticoids without DMARDs in 2009. Compared to DMARD users, glucocorticoid users were older, had lower incomes, were more likely to live in certain US regions, and were less likely to have seen a rheumatologist, suggesting persistent gaps in quality of care despite expanded drug coverage under Part D.

Published
2014

43. Predictors of Stopping and Starting Disease‐Modifying Antirheumatic Drugs for Rheumatoid Arthritis

Author

Solomon, Daniel H, Tonner, Chris, Lu, Bing, Kim, Seoyoung C, Ayanian, John Z, Brookhart, M Alan, Katz, Jeffrey N, and Yelin, Ed

Subjects
Arthritis, Autoimmune Disease, Clinical Research, Inflammatory and immune system, Adult, Age Factors, Antirheumatic Agents, Arthritis, Rheumatoid, Female, Hispanic or Latino, Humans, Male, Medication Adherence, Middle Aged, Socioeconomic Factors, Surveys and Questionnaires, Treatment Outcome, White People, Withholding Treatment, Clinical Sciences, Public Health and Health Services, Psychology
Abstract

ObjectiveDisease-modifying antirheumatic drugs (DMARDs) are the standard of care for rheumatoid arthritis (RA); however, studies have found that many patients do not receive them. We examined predictors of starting and stopping DMARDs among a longitudinal cohort of patients with RA.MethodsStudy participants came from a cohort of RA patients recruited from a random sample of rheumatologists' practices in Northern California. We examined patterns and predictors of stopping and starting nonbiologic and biologic DMARDs during 1982-2009 based on annual questionnaires. Stopping was defined as stopping all DMARDs and starting was defined as transitioning from no DMARDs to any DMARDs across 2 consecutive years.ResultsThe analysis of starting DMARDs included 471 subjects with 1,974 pairs of years with no DMARD use in the first of 2 consecutive years. From this population, subjects started DMARD use by year 2 in 313 (15.9%) of the pairs. The analysis of stopping DMARDs included 1,026 subjects with 7,595 pairs of years with DMARD use in the first of 2 consecutive years; in 423 pairs (5.6%), subjects stopped DMARD use by year 2. In models that adjusted for RA-related factors, sociodemographics, and comorbidities, significant predictors of starting DMARDs included younger age, Hispanic ethnicity, shorter disease duration, and the use of oral glucocorticoids. In separate adjusted models, predictors of stopping DMARDs included Hispanic ethnicity and low income, while younger age was associated with a reduced risk of stopping.ConclusionEfforts to improve DMARD use should focus on patient age, ethnicity, and income and RA-related factors.

Published
2014

44. English Language Proficiency, Health Literacy, and Trust in Physician Are Associated with Shared Decision Making in Rheumatoid Arthritis

Author

Barton, Jennifer L, Trupin, Laura, Tonner, Chris, Imboden, John, Katz, Patricia, Schillinger, Dean, and Yelin, Edward

Subjects
Biomedical and Clinical Sciences, Clinical Sciences, Immunology, Clinical Research, Arthritis, Rheumatoid Arthritis, Patient Safety, Autoimmune Disease, Inflammatory and immune system, Quality Education, Adult, Aged, Arthritis, Rheumatoid, Communication, Decision Making, Female, Health Literacy, Humans, Interviews as Topic, Language, Male, Middle Aged, Patient Participation, Physician-Patient Relations, Trust, RHEUMATOID ARTHRITIS, HEALTH COMMUNICATION, HEALTH LITERACY, TRUST, Public Health and Health Services, Arthritis & Rheumatology, Clinical sciences
Abstract

ObjectiveTreat-to-target guidelines promote shared decision making (SDM) in rheumatoid arthritis (RA). Also, because of high cost and potential toxicity of therapies, SDM is central to patient safety. Our objective was to examine patterns of perceived communication around decision making in 2 cohorts of adults with RA.MethodsData were derived from patients enrolled in 1 of 2 longitudinal, observational cohorts [University of California, San Francisco (UCSF) RA Cohort and RA Panel Cohort]. Subjects completed a telephone interview in their preferred language that included a measure of patient-provider communication, including items about decision making. Measures of trust in physician, education, and language proficiency were also asked. Logistic regression was performed to identify correlates of suboptimal SDM communication. Analyses were performed on each sample separately.ResultsOf 509 patients across 2 cohorts, 30% and 32% reported suboptimal SDM communication. Low trust in physician was independently associated with suboptimal SDM communication in both cohorts. Older age and limited English proficiency were independently associated with suboptimal SDM in the UCSF RA Cohort, as was limited health literacy in the RA Panel Cohort.ConclusionThis study of over 500 adults with RA from 2 demographically distinct cohorts found that nearly one-third of subjects report suboptimal SDM communication with their clinicians, regardless of cohort. Lower trust in physician was independently associated with suboptimal SDM communication in both cohorts, as was limited English language proficiency and older age in the UCSF RA Cohort and limited health literacy in the RA Panel Cohort. These findings underscore the need to examine the influence of SDM on health outcomes in RA.

Published
2014

45. Sociodemographic, Disease, Health System, and Contextual Factors Affecting the Initiation of Biologic Agents in Rheumatoid Arthritis: A Longitudinal Study

Author

Yelin, Edward, Tonner, Chris, Kim, Seoyoung C, Katz, Jeffrey N, Ayanian, John Z, Brookhart, M Alan, and Solomon, Daniel H

Subjects
Aging, Clinical Research, Arthritis, Behavioral and Social Science, Autoimmune Disease, Inflammatory and immune system, Adult, Aged, Antirheumatic Agents, Arthritis, Rheumatoid, Biological Factors, Delivery of Health Care, Female, Humans, Longitudinal Studies, Male, Middle Aged, Socioeconomic Factors, Clinical Sciences, Public Health and Health Services, Psychology
Abstract

ObjectiveTo analyze the effect of sociodemographic, disease, and health system characteristics and contextual features about the community of residence on the subsequent initiation of treatment with biologic agents for rheumatoid arthritis (RA).MethodsWe analyzed data from the University of California, San Francisco Rheumatoid Arthritis Panel Study for the years 1999-2011. Principal data collection was by a structured annual phone survey. We estimated Kaplan-Meier curves of the time until initiation of biologic agents, stratified by age and income. We also used Cox regression to estimate the effect of individual-level sociodemographic and medical factors, contextual-level socioeconomic status measures, and density of health providers in the local community on the probability of initiating therapy with biologic agents for RA.ResultsIn total, 527 persons were included in the panel in 1999, and 229 persons (44%) had initiated therapy with biologic agents by 2011. In multivariable Cox regression models, age

Published
2014

47. Differential Photoelectron Holography: A New Approach for Three-Dimensional Atomic Imaging

Author

Omori, S., Nihei, Y., Rotenberg, E., Denlinger, J. D., Marchesini, S., Kevan, S. D., Tonner, B. P., Van Hove, M. A., and Fadley, C. S.

Subjects
Condensed Matter
Abstract

We propose differential holography as a method to overcome the long-standing forward-scattering problem in photoelectron holography and related techniques for the three-dimensional imaging of atoms. Atomic images reconstructed from experimental and theoretical Cu 3p holograms from Cu(001) demonstrate that this method suppresses strong forward-scattering effects so as to yield more accurate three-dimensional images of side- and back-scattering atoms., Comment: revtex, 4 pages, 2 figures

Published
2003
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48. Changes in Use of Disease‐Modifying Antirheumatic Drugs for Rheumatoid Arthritis in the United States During 1983–2009

Author

Kim, Seoyoung C, Yelin, Ed, Tonner, Chris, and Solomon, Daniel H

Subjects
Arthritis, Rheumatoid Arthritis, Autoimmune Disease, Clinical Research, Inflammatory and immune system, Aged, Antirheumatic Agents, Arthritis, Rheumatoid, Cohort Studies, Female, Humans, Longitudinal Studies, Male, Middle Aged, United States, Clinical Sciences, Public Health and Health Services, Psychology
Abstract

ObjectiveUse of nonbiologic disease-modifying antirheumatic drugs (DMARDs) and/or biologic DMARDs is generally recommended to improve the prognosis of patients with rheumatoid arthritis (RA). The objective of this study was to describe the changing trends in DMARD use for RA over the past 2 decades.MethodsWe analyzed data from an open longitudinal cohort of RA patients recruited from rheumatologists' practices in northern California. We examined baseline demographic and clinical characteristics of the participants and their long-term DMARD use through annual comprehensive structured telephone interviews.ResultsA total of 1,507 established RA patients were recruited through 5 enrollment periods between 1983 and 2009. Between 1983 and 2009, the use of any DMARD increased from 71% of all patients to 83% (P for trend < 0.0001). In 2009, 43% received a biologic DMARD, 34% were on both nonbiologic and biologic DMARDs, and 40% were treated with only nonbiologic DMARDs. The 4 most commonly used nonbiologic DMARDs in 2009 were methotrexate (49%), hydroxychloroquine (30%), leflunomide (13%), and sulfasalazine (7%). Etanercept (20%) was the most commonly used biologic DMARD in 2009, followed by infliximab (10%), adalimumab (9%), and abatacept (6%). Use of oral steroids was common (40-50%) and remained similar throughout the study period.ConclusionThere has been a significant increase in the use of DMARDs for RA over the past 2 decades. However, 15% of the individuals with a clinical diagnosis of RA were not receiving DMARDs in 2009. Future research should focus on sociodemographic and clinical factors associated with DMARD use for RA.

Published
2013

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