검색결과 : 43건
| No. | Article |
|---|---|
| 1 |
Random Structure Searching with Orbital-Free Density Functional Theory Witt WC, Shires BWB, Tan CW, Jankowski WJ, Pickard CJ Journal of Physical Chemistry A, 125(7), 1650, 2021 |
| 2 |
Weak Intermolecular CH center dot center dot center dot N Hydrogen Bonding: Determination of (CH)-C-13-N-15 Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First-Principles Calculations Webber AL, Yates JR, Zilka M, Sturniolo S, Uldry AC, Corlett EK, Pickard CJ, Perez-Torralba M, Garcia MA, Santa Maria D, Claramunt RM, Brown SP Journal of Physical Chemistry A, 124(3), 560, 2020 |
| 3 |
Evidence for supercritical behaviour of high-pressure liquid hydrogen Cheng BQ, Mazzola G, Pickard CJ, Ceriotti M Nature, 585(7824), 217, 2020 |
| 4 |
Evidence for supercritical behaviour of high-pressure liquid hydrogen Cheng BQ, Mazzola G, Pickard CJ, Ceriotti M Nature, 585(7824), 217, 2020 |
| 5 |
A Picture of Disorder in Hydrous Wadsleyite-Under the Combined Microscope of Solid-State NMR Spectroscopy and Ab Initio Random Structure Searching McKay D, Moran RF, Dawson DM, Griffin JM, Sturniolo S, Pickard CJ, Berry AJ, Ashbrook SE Journal of the American Chemical Society, 141(7), 3024, 2019 |
| 6 |
High-Pressure Polymorphs of LaHO with Anion Coordination Reversal Broux T, Ubukata H, Pickard CJ, Takeiri F, Kobayashi G, Kawaguchi S, Yonemura M, Goto Y, Tassel C, Kageyama H Journal of the American Chemical Society, 141(22), 8717, 2019 |
| 7 |
X-rays glimpse solid hydrogen's structure Monserrat B, Pickard CJ Nature, 573(7775), 504, 2019 |
| 8 |
Covalency is Frustrating: La2Sn2O7 and the Nature of Bonding in Pyrochlores under High Pressure-Temperature Conditions Childs C, Lawler KV, Hector AL, Petitgirard S, Noked O, Smith JS, Daisenberger D, Bezacier L, Jura M, Pickard CJ, Salamat A Inorganic Chemistry, 57(24), 15051, 2018 |
| 9 |
Pressure-Stabilized Cubic Perovskite Oxyhydride BaScO2H Goto Y, Tassel C, Noda Y, Hernandez O, Pickard CJ, Green MA, Sakaebe H, Taguchi N, Uchimoto Y, Kobayashi Y, Kageyama H Inorganic Chemistry, 56(9), 4840, 2017 |
| 10 |
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach Stratford JM, Mayo M, Allan PK, Pecher O, Borkiewicz OJ, Wiaderek KM, Chapman KW, Pickard CJ, Morris AJ, Grey CP Journal of the American Chemical Society, 139(21), 7273, 2017 |