검색결과 : 25건
| No. | Article |
|---|---|
| 1 |
Large-Scale Study of Hydration Environments through Hydration Sites Irwin BWJ, Vukovic S, Payne MC, Huggins DJ Journal of Physical Chemistry B, 123(19), 4220, 2019 |
| 2 |
A combined X-ray scattering and simulation study of halothane in membranes at raised pressures McCarthy NLC, Brooks NJ, Tyler AII, ElGamacy M, Welche PRL, Payne MC, Chau PL Chemical Physics Letters, 671, 21, 2017 |
| 3 |
Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis Cole JM, Cheng X, Payne MC Inorganic Chemistry, 55(21), 10870, 2016 |
| 4 |
Isoflurane does not aggregate inside POPC bilayers at high pressure: Implications for pressure reversal of general anaesthesia Wieteska JR, Welche PRL, Tu KM, ElGamacy M, Csanyi G, Payne MC, Chaue PL Chemical Physics Letters, 638, 116, 2015 |
| 5 |
Assessing the Accuracy of Inhomogeneous Fluid Solvation Theory in Predicting Hydration Free Energies of Simple Solutes Huggins DJ, Payne MC Journal of Physical Chemistry B, 117(27), 8232, 2013 |
| 6 |
Distinguishing hydrogen bonding networks in alpha-D-galactose using NMR experiments and first principles calculations Kibalchenko M, Lee D, Shao LM, Payne MC, Titman JJ, Yates JR Chemical Physics Letters, 498(4-6), 270, 2010 |
| 7 |
Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State De Gortari I, Portella G, Salvatella X, Bajaj VS, van der Wel PCA, Yates JR, Segall MD, Pickard CJ, Payne MC, Vendruscolo M Journal of the American Chemical Society, 132(17), 5993, 2010 |
| 8 |
Evaluating Boundary Dependent Errors in QM/MM Simulations Solt I, Kulhanek P, Simon I, Winfield S, Payne MC, Csanyi G, Fuxreiter M Journal of Physical Chemistry B, 113(17), 5728, 2009 |
| 9 |
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 |
| 10 |
New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2 Lin ZS, Orlov A, Lambert RM, Payne MC Journal of Physical Chemistry B, 109(44), 20948, 2005 |