Selected papers

(follow this link for a complete list of papers)

B.Hartke, R.Kosloff and S.Ruhman, Chem.Phys.Lett. 158 (1989) 238:
Theoretical prediction of ground state vibrational coherence induced by a laser pulse; later experimentally verified by S.Ruhman et al.
B.Hartke, Chem.Phys.Lett. 175 (1990) 322:
Theoretical simulation of one of Ahmed Zewail’s femtochemistry experiments.
B.Hartke and E.A.Carter, J.Chem.Phys. 97 (1992) 6569.
Molecular dynamics on a GVB potential calculated on-the-fly in Car-Parrinello style.
B.Hartke, J.Phys.Chem. 97 (1993) 9973:
The first application of Genetic Algorithms to global cluster structure optimization.
B.Hartke, Chem.Phys.Lett. 258 (1996) 144:
Guiding function approach to global optimization.
B.Hartke and H.-J.Werner, Chem.Phys.Lett. 280 (1997) 430:
Theoretical “transition-state spectroscopy” of F + H2, in quantitative agreement with the experimental spectra by Neumark et al.
B.Hartke, Theor.Chem.Acc. 99 (1998) 241:
Global cluster structure optimization at the ab-initio level, using the guiding function approach.
B.Hartke, J.Comput.Chem. 20 (1999) 1752:
Cubic size scaling of global optimization in the Lennard-Jones cluster benchmark.
B.Hartke, Phys.Chem.Chem.Phys. 5 (2003) 275:
Transition from all-surface to interior-molecule structures in pure neutral water clusters; later verified with MP2 calculations by Xantheas et al.
S.Schweiger, B.Hartke and G.Rauhut, Phys.Chem.Chem.Phys. 6 (2004) 3341:
Reaction-path dynamics of a double proton transfer reaction with a plateau-shaped energy profile.
F.Koskowski and B.Hartke, J.Comput.Chem. 26 (2005) 1169:
Application of Evolutionary Algorithms to protein folding.
F.Schulz and B.Hartke, Theor.Chem.Acc. 114 (2005) 357:
Structures and dynamics of alkali cation microhydration clusters, leading to a new proposal for the reason for magic numbers in these systems