검색결과 : 14건
| No. | Article |
|---|---|
| 1 |
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study Ayala R, Martinez JM, Pappalardo RR, Refson K, Marcos ES Journal of Physical Chemistry A, 122(7), 1905, 2018 |
| 2 |
Stabilization of 3d Transition Metal Hydrido Complexes in SrH2Mg2[Co(I)H-5], BaH2Mg5[Co(-I)H-4](2), and RbH2Mg5[Co(-I)H4Ni(0)H-4] via Easily Polarizable Hydride Ligands Fahlquist H, Moser D, Noreus D, Refson K, Parker SF Inorganic Chemistry, 55(7), 3576, 2016 |
| 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 |
How the Surface Structure Determines the Properties of CuH Bennett E, Wilson T, Murphy PJ, Refson K, Hannon AC, Imberti S, Callear SK, Chass GA, Parker SF Inorganic Chemistry, 54(5), 2213, 2015 |
| 5 |
Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study Parkes MA, Refson K, d'Ayezac M, Offer GJ, Brandon NP, Harrison NM Journal of Physical Chemistry A, 119(24), 6412, 2015 |
| 6 |
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Voneshen DJ, Refson K, Borissenko E, Krisch M, Bosak A, Piovano A, Cemal E, Enderle M, Gutmann MJ, Hoesch M, Roger M, Gannon L, Boothroyd AT, Uthayakumar S, Porter DG, Goff JP Nature Materials, 12(11), 1027, 2013 |
| 7 |
Assignment of Metal Ligand Modes in Pt(II) Diimine Complexes Relevant to Solar Energy Conversion Parker SF, Refson K, Bennett RD, Best J, Mel'nikov MY, Weinstein JA Inorganic Chemistry, 51(18), 9748, 2012 |
| 8 |
Spectroscopic and ab initio characterization of the [ReH9](2-) Ion Parker SF, Refson K, Williams KPJ, Braden DA, Hudson BS, Yvon K Inorganic Chemistry, 45(26), 10951, 2006 |
| 9 |
Effect of H-bond topology on the lifetimes of cagelike water clusters immersed in liquid water and the probability distribution of these lifetimes: Implications for hydrate nucleation mechanisms Guo GJ, Zhang YG, Refson K Chemical Physics Letters, 413(4-6), 415, 2005 |
| 10 |
Lifetimes of cagelike water clusters immersed in bulk liquid water: A molecular dynamics study on gas hydrate nucleation mechanisms Guo GJ, Zhang YG, Zhao YJ, Refson K, Shan GH Journal of Chemical Physics, 121(3), 1542, 2004 |