Publications

Author:
Year:

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"Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains"
Gruening,M. and Gritsenko,O. and Baerends. and, 2002

"On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies"
Gruening,M. and Gritsenko,O. and van Gisbergen,S. and Baerends,E and, 2002

"The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+"
Gruening,M. and Gritsenko,O. and van Gisbergen,S. and Baerends,E. and, 2002

"Accurate and efficient many-body potential for hydrogen bonding - Application to water."
Ballone,P. and Akola,J. and Jones,R.O., August 2002

"Silicon segregation from SiO (2-X) sub-oxides: Dynamical Monte Carlo study."
Ballone,P. and Jones,R.O., August 2002

"On the relevance of tunneling for the isotope effect in KDP"
Koval,S. and Kohanoff,J. and Migoni,R.L., 2002

"Simulation studies of solvation in imidazolium ionic liquids."
Lynden-Bell,R.M. and Hanke,C., August 2002

"Electronic structure and chemical potentials of molecules in spc/e water."
Lynden-Bell,R.M. and Murdock,S., August 2002

"Breather Scattering in the Dissipative Driven Frenkel-Kontorova Model"
Meister,M., June 2002

"Solvation effects on equilibria: Triazoles and N-methyl piperidinol"
Murdock,S.E. and Lynden-Bell,R.M. and Kohanoff,J. and Margulis,C.J. and Sexton,G.J., 2002

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