Publications

Author:
Year:

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"Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H2"
Gruening,M. and Gritsenko,O. and Baerends,E., 2003

"Density Functional Theory: basics, new trends and applications, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson"
Kohanoff,J. and Gidopoulos,N., 2003

"QMC computations for homogeneous and inhomogeneous jellium systems."
Ballone,P., September 2003

"Reactions and polymerization in polycarbonates - How can theory help our understanding?"
Jones,R.O. and Ballone,P. and Akola,J., March 2003

"Point defects in NiAl: The effect of lattice vibrations"
A. Y. Lozovoi and Y. Mishin, November 2003
doi:10.1103/physrevb.68.184113

"Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)"
Alexander Y. Lozovoi and Ali Alavi, December 2003
doi:10.1103/physrevb.68.245416

"Solvent-Induced Symmetry Breaking"
F. S. Zhang and R. M. Lynden-Bell, May 2003
doi:10.1103/physrevlett.90.185505

"The coordination chemistry of 1,2,4-triazinyl bipyridines with lanthanide(iii) elements – implications for the partitioning of americium(iii)"
Michael J. Hudson and Michael G. B. Drew and Mark R. StJ. Foreman and Clément Hill and Nathalie Huet and Charles Madic and Tristan G. A. Youngs, April 2003
doi:10.1039/b301178j

"Surface alloying and mixing at the Mn/Fe(001) interface: Real-time photoelectron spectroscopy and modified embedded atom simulations"
Piero Torelli and Fausto Sirotti and Pietro Ballone, November 2003
doi:10.1103/physrevb.68.205413

"Evaluation of diffusion mechanisms in NiAl by embedded-atom and first-principles calculations"
Y. Mishin and A. Y. Lozovoi and A. Alavi, January 2003
doi:10.1103/physrevb.67.014201

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