검색결과 : 7건
| No. | Article |
|---|---|
| 1 |
Band alignment of rutile and anatase TiO2 Scanlon DO, Dunnill CW, Buckeridge J, Shevlin SA, Logsdail AJ, Woodley SM, Catlow CRA, Powell MJ, Palgrave RG, Parkin IP, Watson GW, Keal TW, Sherwood P, Walsh A, Sokol AA Nature Materials, 12(9), 798, 2013 |
| 2 |
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations Kastner J, Carr JM, Keal TW, Thiel W, Wander A, Sherwood P Journal of Physical Chemistry A, 113(43), 11856, 2009 |
| 3 |
Choice of exchange-correlation functional for computing NMR indirect spin-spin coupling constants Keal TW, Helgaker T, Salek P, Tozer DJ Chemical Physics Letters, 425(1-3), 163, 2006 |
| 4 |
GIAO shielding constants and indirect spin-spin couping constants: performance of density functional methods Keal TW, Tozer DJ, Helgaker T Chemical Physics Letters, 391(4-6), 374, 2004 |
| 5 |
A semiempirical generalized gradient approximation exchange-correlation functional Keal TW, Tozer DJ Journal of Chemical Physics, 121(12), 5654, 2004 |
| 6 |
Improved NMR chemical shifts in density functional theory Allen MJ, Keal TW, Tozer DJ Chemical Physics Letters, 380(1-2), 70, 2003 |
| 7 |
The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations Keal TW, Tozer DJ Journal of Chemical Physics, 119(6), 3015, 2003 |