검색결과 : 9건
| No. | Article |
|---|---|
| 1 |
Advanced Potential Energy Surfaces for Molecular Simulation Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao YZ, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao YH, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T Journal of Physical Chemistry B, 120(37), 9811, 2016 |
| 2 |
PHYSICS A benchmark for materials simulation Skylaris CK Science, 351(6280), 1394, 2016 |
| 3 |
Acid-base dissociation mechanisms and energetics at the silica-water interface: An activationless process Lowe BM, Skylaris CK, Green NG Journal of Colloid and Interface Science, 451, 231, 2015 |
| 4 |
A "Stepping Stone" Approach for Obtaining Quantum Free Energies of Hydration Sampson C, Fox T, Tautermann CS, Woods C, Skylaris CK Journal of Physical Chemistry B, 119(23), 7030, 2015 |
| 5 |
Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ Haynes PD, Skylaris CK, Mostofi AA, Payne MC Chemical Physics Letters, 422(4-6), 345, 2006 |
| 6 |
Torsional anharmonicity in the conformational analysis of beta-D-galactose Sturdy YK, Skylaris CK, Clary DC Journal of Physical Chemistry B, 110(8), 3485, 2006 |
| 7 |
Preconditioned iterative minimization for linear-scaling electronic structure calculations Mostofi AA, Haynes PD, Skylaris CK, Payne MC Journal of Chemical Physics, 119(17), 8842, 2003 |
| 8 |
Hydration of UO22+ and PuO22+ Spencer S, Gagliardi L, Handy NC, Ioannou AG, Skylaris CK, Willetts A, Simper AM Journal of Physical Chemistry A, 103(12), 1831, 1999 |
| 9 |
A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species Gagliardi L, Willetts A, Skylaris CK, Handy NC, Spencer S, Ioannou AG, Simper AM Journal of the American Chemical Society, 120(45), 11727, 1998 |