Untitled - The Future Ocean

with Prof. M.Persico (Univ. of Pisa, Italy)2004 Co-founding member of the “Center for Numerical Simulations” at the CAUMain PublicationsSchulz F, Hartke B (2005) A new proposal for the reason for magic numbers in alkali cationmicrohydration clusters, based on global geometry optimization and molecular dynamics. TheorChem Acc 114, 357.Tekin A, Hartke B (2005) Global optimization, DFT and MP2 calculations of silicon clustersbelow, at, and beyond the shape transition region. J Theor Comput Chem 4, 1119.Koskowski F, Hartke B (2005) Towards protein folding with evolutionary techniques. J ComputChem 26, 1169.Schulz F, Hartke B (2003) Structural information on alkali cation microhydration clusters frominfrared spectra. Phys Chem Chem Phys 5, 5021.Hartke B (2003) Size-dependent transition from all-surface to molecule-centered structures inneutral water clusters. Phys Chem Chem Phys 5, 275.Hartke B (2002) Structural transitions in clusters. Angew Chem 114, 1534.Schulz F, Hartke B (2002) Dodecahedral clathrate structures and magic numbers in alkali cationmicrohydration clusters. Chem Phys Chem 3, 98.Hartke B, Charvat A, Reich M, Abel B (2002) Experimental and theoretical investigation ofmicrosolvation of Na+ ions in the gas phase, by high resolution mass spectrometry and globalgeometry optimization. J Chem Phys 116, 3588.Simah D, Hartke B, Werner H-J (1999) Photodissociation of H 2 S on new coupled ab initiopotential energy surfaces. J Chem Phys 111, 4523.-Hartke B, Werner H-J (1997) Time-dependent quantum simulations of FH 2 photoelectronspectra on new ab initio potential energy surfaces for the anionic and the neutral species. ChemPhys Lett 280, 430.A39