검색결과 : 16건
| No. | Article |
|---|---|
| 1 |
Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide Evers J, Krumm B, Axthammer QJ, Martens J, Blaha P, Steemann FX, Reith T, Mayer P, Klapotke TM Journal of Physical Chemistry A, 122(12), 3287, 2018 |
| 2 |
Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory Tran F, Blaha P Journal of Physical Chemistry A, 121(17), 3318, 2017 |
| 3 |
Reproducibility in density functional theory calculations of solids Lejaeghere K, Bihlmayer G, Bjorkman T, Blaha P, Blugel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, Dulak M, Eriksson O, Flores-Livas JA, Garrity KF, Genovese L, Giannozzi P, Giantomassi M, Goedecker S, Gonze X, Granas O, Gross EKU, Gulans A, Gygi F, Hamann DR, Hasnip PJ, Holzwarth NAW, Iusan D, Jochym DB, Jollet F, Jones D, Kresse G, Koepernik K, Kucukbenli E, Kvashnin YO, Locht ILM, Lubeck S, Marsman M, Marzari N, Nitzsche U, Nordstrom L, Ozaki T, Paulatto L, Pickard CJ, Poelmans W, Probert MIJ, Refson K, Richter M, Rignanese GM, Saha S, Scheffler M, Schlipf M, Schwarz K, Sharma S, Tavazza F, Thunstrom P, Tkatchenko A, Torrent M, Vanderbilt D, van Setten MJ, Van Speybroeck V, Wills JM, Yates JR, Zhang GX, Cottenier S Science, 351(6280), 1415, 2016 |
| 4 |
Electrocoloration of donor-doped lead zirconate titanate under DC field stress Ossmer H, Slouka C, Andrejs L, Blaha P, Friedbacher G, Fleig J Solid State Ionics, 281, 49, 2015 |
| 5 |
Subsurface cation vacancy stabilization of the magnetite (001) surface Bliem R, McDermott E, Ferstl P, Setvin M, Gamba O, Pavelec J, Schneider MA, Schmid M, Diebold U, Blaha P, Hammer L, Parkinson GS Science, 346(6214), 1215, 2014 |
| 6 |
Carbon monoxide-induced adatom sintering in a Pd-Fe3O4 model catalyst Parkinson GS, Novotny Z, Argentero G, Schmid M, Pavelec J, Kosak R, Blaha P, Diebold U Nature Materials, 12(8), 724, 2013 |
| 7 |
Advances in structural analysis of fluoroaluminates using DFT calculations of Al-27 electric field gradients Body M, Legein C, Buzare JY, Silly G, Blaha P, Martineau C, Calvayrac F Journal of Physical Chemistry A, 111(46), 11873, 2007 |
| 8 |
Al-27 NMR experiments and quadrupolar parameter ab initio calculations: Crystallographic structure refinement of beta-Ba3AlF9 Body M, Silly G, Legein C, Buzare JY, Calvayrac F, Blaha P Chemical Physics Letters, 424(4-6), 321, 2006 |
| 9 |
Structure-property relationships in the nonlinear optical crystal KTiOPO4 investigated using NMR and a initio DFT calculations Thomas PA, Baldwin A, Dupree R, Blaha P, Schwarz K, Samoson A, Gan ZH Journal of Physical Chemistry B, 108(14), 4324, 2004 |
| 10 |
On the existence of non-nuclear maxima in simple metals Madsen GKH, Blaha P, Schwarz K Journal of Chemical Physics, 117(17), 8030, 2002 |