Publications

Author:
Year:

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"Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si"
Gruening,M. and Shaltaf,R. and Rignanese,G-M. and, 2010

"Asprich peptides are occluded in calcite and permanently disorder biomineral crystals"
Metzler,R. and Tribello,G. and Parrinello,M. and Gilbert,P., 2010

"A self-learning algorithm for biased molecular dynamics"
Tribello,G. and Ceriotti,M. and Parrinello,M., 2010

"Phonons, Instabilities "
Colizzi,G. and Lasave,J. and Kohanoff,J.J. and Migoni,R., 2010

" Shell Model Study of Local "
Koval,S. and Lasave,J. and Kohanoff,J.J and Migoni,R., 2010

"Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction"
Bowron,D.T. and D'Agostino,C. and Gladden,L.F. and Hardacre,C. and Holbrey,J.D. and Lagunas,M.C. and McGregor,J. and Mantle,M.D. and Mullan,C.L. and Youngs,T.G.A. and, June 2010

"Modelling non-adiabatic processes using correlated electron-ion dynamics"
E. J. McEniry and Y. Wang and D. Dundas and T. N. Todorov and L. Stella and R. P. Miranda and A. J. Fisher and A. P. Horsfield and C. P. Race and D. R. Mason and W. M.C. Foulkes and A. P. Sutton, October 2010
doi:10.1140/epjb/e2010-00280-5

"Small angle neutron scattering from 1-alkyl-3-methylimidazolium hexafluorophosphate ionic liquids ([C(n)mim][PF6], n=4, 6, and 8)"
Hardacre,C. and Holbrey,J.D. and Mullan,C.L. and Youngs,T.G.A. and Bowron,D.T. and, August 2010

"Magnetism of substitutional Co impurities in graphene: Realization of singleπvacancies"
E. J. G. Santos and D. Sánchez-Portal and A. Ayuela, March 2010
doi:10.1103/physrevb.81.125433

"Microscopic Origin of Channeled Flow in Lamellar Titanium Aluminide"
Ivaylo H. Katzarov and Anthony T. Paxton, June 2010
doi:10.1103/physrevlett.104.225502

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