Publications

  1. B.Hartke and J.Manz, “Do chemical reactions react along the reaction path?”, J.Am.Chem.Soc. 110 (1988) 3063.
  2. B.Hartke, R.Kosloff and S.Ruhman, “Large amplitude ground state vibrational coherence induced by impulsive absorption in CsI – a computer simulation”, Chem.Phys.Lett. 158 (1989) 238.
  3. B.Hartke, “Sensitivity of resonance Raman spectra to changes in the potential – a time dependent approach”, Chem.Phys.Lett. 160 (1989) 538.
  4. B.Hartke, J.Manz and J.Mathis, “Mode selective control of unimolecular dissociations: survey, and model simulations for HDO -> H + DO, D + HO”, Chem.Phys. 139 (1989) 123.
  5. B.Hartke and J.Manz, “A new quantum isotope effect – extreme local mode selectivity in unimolecular dissociations imposed by antagonism between dynamic propensities of educts and zero point energies of products”, J.Chem.Phys. 92 (1990) 220.
  6. B.Hartke, “Quantum simulation of femtosecond population control in iodine”, Chem.Phys.Lett. 175 (1990) 322.
  7. B.Hartke, E.Kolba, J.Manz and H.H.R.Schor, “Model calculations on laser induced dissociation of bromine with control of electronic product excitation”, Ber.Bunsenges.Phys.Chem. 94 (1990) 1312.
  8. M.Ganz, B.Hartke, W.Kiefer, E.Kolba and J.Manz, “Continuum resonance Raman scattering in diatomic molecules – experiment and theory”, Vibr.Spectrosc. 1 (1990) 119.
  9. B.Hartke, “Continuum resonance Raman scattering in bromine – comparison of time-dependent calculations with time-independent and experimental results”, J.Raman Spectrosc. 22 (1991) 131.
  10. B.Hartke and W.Karrlein, “Connecting level statistics and reaction dynamics – mode selective decay of resonant states for HXXH-type molecules”, Chem.Phys. 154 (1991) 63.
  11. B.Hartke and E.A.Carter, “Spin eigenstate-dependent Hartree-Fock molecular dynamics”, Chem.Phys.Lett. 189 (1992) 358.
  12. B.Hartke, A.E.Janza, W.Karrlein, J.Manz and H.-J.Schreier, “Local versus hyperspherical modes of water and formaldehyde – effect of molecular complexity on mode-selective structures and dynamics”, J.Chem.Phys. 96 (1992) 3569.
  13. B.Hartke, W.Kiefer, E.Kolba, J.Manz and J.Strempel, “Scattering delay times and transition rates for continuum resonance Raman scattering – detailed derivations via the time-dependent approach and applications to bromine”, J.Chem.Phys. 96 (1992) 5636.
  14. B.Hartke and E.A.Carter, “Ab initio molecular dynamics with correlated molecular wave functions – generalized valence bond molecular dynamics and simulated annealing”, J.Chem.Phys. 97 (1992) 6569.
  15. B.Hartke, D.A.Gibson and E.A.Carter, “Multiple time scale Hartree-Fock molecular dynamics”, Int.J.Quantum Chem. 45 (1993) 59.
  16. B.Hartke, “Global geometry optimization of clusters using Genetic Algorithms”, J.Phys.Chem. 97 (1993) 9973.
  17. B.Hartke and E.A.Carter, “Ab initio molecular dynamics simulated annealing at the generalized valence bond level: Application to a small nickel cluster”, Chem.Phys.Lett. 216 (1993) 324.
  18. B.Hartke, “Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm”, Chem.Phys.Lett. 240 (1995) 560.
  19. S.K.Gregurick, M.H.Alexander and B.Hartke, “Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm”, J.Chem.Phys. 104 (1996) 2684.
  20. B.Hartke, “Global geometry optimization of clusters guided by N-dependent model potentials”, Chem.Phys.Lett. 258 (1996) 144.
  21. B.Hartke and H.-J.Werner, “Time-dependent quantum simulations of FH2 photoelectron spectra on new ab-initio potential energy surfaces for the anionic and the neutral species”, Chem.Phys.Lett. 280 (1997) 430.
  22. B.Hartke, “Global geometry optimization of small silicon clusters at the level of density functional theory”, Theor.Chem.Acc. 99 (1998) 241.
  23. J.F.Castillo, B.Hartke, H.-J.Werner, F.J.Aoiz, L.Banares and B.Martinez-Haya, “Quantum mechanical and quasi-classical simulations of molecular beam experiments for the F + H2-> HF + H reaction on two ab-initio potential energy surfaces”, J.Chem.Phys. 109 (1998) 7224.
  24. B.Hartke, M.Schütz and H.-J.Werner, “Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2”, Chem.Phys. 239 (1998) 561.
  25. D.Simah, B.Hartke and H.-J.Werner, “Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces”, J.Chem.Phys. 111 (1999) 4523.
  26. B.Hartke, “Global cluster geometry optimization by a phenotype algorithm with niches: location of elusive minima, and low-order scaling with cluster size”, J.Comput.Chem. 20 (1999) 1752.
  27. B.Hartke, “Global geometry optimization of molecular clusters: TIP4P water”, Z.Phys.Chem. 214 (2000) 1251.
  28. D.Skouteris, B.Hartke and H.-J.Werner, “Calculation of the Raman spectrum of photodissociating H2S around 195 nm”, J.Phys.Chem.A 105 (2001) 2458.
  29. B.Hartke, “Global geometry optimization of atomic and molecular clusters by genetic algorithms”, in: “GECCO-2001Proceedings of the Genetic and Evolutionary Computation Conference“, L.Spector, E.D.Goodman, A.Wu, W.B.Langdon, H.-M.Voigt, M.Gen, S.Sen, M.Dorigo, S.Pezeshk, M.H.Garzon and E.Burke (Eds.), Morgan Kaufmann, San Francisco, 2001.
    (yes, this is a fully peer-reviewed publication!, even stricter than in many other journals listed here: 47% acceptance, and double-blind)
  30. B.Hartke, H.-J.Flad and M.Dolg, “Structures of mercury clusters in a quantum-empirical hybrid model”, Phys.Chem.Chem.Phys. 3 (2001) 5121.
  31. B.Hartke, “Efficient global geometry optimization of atomic and molecular clusters”, in: “Nonconvex optimization and its applications”, Vol.85, J.D.Pinter (Ed.), Springer, New York, 2006 (submitted May 2000).
  32. B.Hartke, A.Charvat, M.Reich and B.Abel, “Experimental and theoretical investigation of microsolvation of Na+ ions in the gas phase, by high resolution mass spectrometry and global geometry optimization”, J.Chem.Phys. 116 (2002) 3588.
  33. F.Schulz and B.Hartke, “Dodecahedral clathrate structures and magic numbers in alkali cation microhydration clusters”, Chem.Phys.Chem. 3 (2002) 98.
  34. B.Hartke, “Structural transitions in clusters”, Angew.Chem. 114(9) (2002) 1534-1554 (Int.Ed. 41 (2002) 1468-1487). (invited article)
  35. B.Hartke, “Trendbericht 2001 Theoretische Chemie: Cluster”, Nachrichten aus der Chemie 50 (2002) 333. (invited article)
  36. B.Hartke, “Structural trends and transitions in water clusters”, in: “High Performance Computing in Science and Engineering 2002”, E.Krause and W.Jäger (Eds.), Springer, Berlin, 2003; p. 205. (peer reviewed and selected)
  37. B.Hartke, “Efficient global geometry optimization of clusters: method, and application to water clusters”, Eur.Phys.J. D 24 (2003) 57.
  38. B.Hartke, “Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters”, Phys.Chem.Chem.Phys. 5 (2003) 275.
  39. B.Hartke, “Application of Evolutionary Algorithms to global cluster geometry optimization”, in: “Application of Evolutionary Computation in Chemistry”, R. L. Johnston (Ed.), “Structure and Bonding” series, vol.110, Springer, Heidelberg, 2004; pp.33-53 (invited review).
  40. F.Schulz and B.Hartke, “Structural information on alkali cation microhydration clusters from infrared spectra”, Phys.Chem.Chem.Phys. 5 (2003) 5021.
  41. A.Tekin and B.Hartke, “Global geometry optimization of small silicon clusters with empirical potentials and at the DFT level”, Phys.Chem.Chem.Phys. 6 (2004) 503.
  42. H.Dreizler, H.-D.Rudolph and B.Hartke, “A contribution to the microwave spectrum and structure of phenylacetylene”, J.Molec.Struct. 698 (2004) 1.
  43. S.Schweiger, B.Hartke and G.Rauhut, “Analysis and dynamics of unusual double proton transfer reactions based on the reaction path Hamiltonian”, Phys.Chem.Chem.Phys. 6 (2004) 3341.
  44. R.Palangsuntikul, R.Polly and B.Hartke, “Global optimization of auxiliary basis sets for Coulomb-fitting MP2 calculations”, Phys.Chem.Chem.Phys. 6 (2004) 5456.
  45. S.Schweiger, B.Hartke and G.Rauhut, “Double proton transfer reactions at the transition from a concerted to a stepwise mechanism – a comparative ab-initio study”, Phys.Chem.Chem.Phys. 7 (2005) 493.
  46. F.Koskowski and B.Hartke, “Towards protein folding with evolutionary techniques”, J.Comput.Chem. 26 (2005) 1169.
  47. A.Tekin and B.Hartke, “Global geometry optimization, DFT and MP2 calculations of silicon clusters below, at, and beyond the shape transition region”, J.Theor.Comput.Chem. 4 (2005) 1119.
  48. F.Schulz and B.Hartke, “A new proposal for the reason for magic numbers in alkali cation microhydration clusters, based on global geometry optimization and molecular dynamics”, Theor.Chem.Acc. 114 (2005) 357.
  49. R.Palangsuntikul, R.Polly and B.Hartke, “Global and local optimization of auxiliary basis sets for RI-HF calculations”, Phys.Chem.Chem.Phys., submitted (Dec 2005).
  50. B.Bandow and B.Hartke, “Larger water clusters with edges and corners on their way to ice: structural trends elucidated with an improved parallel evolutionary algorithm”, J.Phys.Chem.A 110 (2006) 5809.
  51. B.Hartke, “Propagation with distributed Gaussians as a sparse, adaptive basis for higher-dimensional quantum dynamics”, Phys.Chem.Chem.Phys. 8 (2006) 3627.
  52. H.F. von Horsten, G.Rauhut and B.Hartke, “Fingerprints of delocalized transition states in quantum dynamics”, J.Phys.Chem.A 110 (2006) 13014.
  53. H.Dreizler, B.Hartke and H.-D.Rudolph, “A contribution to the structure of the van-der-Waals complex phenylacetylene-argon by microwave spectroscopy and quantum chemistry”, J.Molec.Struct. 825 (2006) 1.
  54. H.F. von Horsten and B.Hartke, “Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions”, Chem.Phys. 338 (2007) 160.
  55. B.Hartke, “Morphing Lennard-Jones clusters to TIP4P water clusters: Why do water clusters look like they do?”, Chem.Phys. 346 (2008) 286.
  56. M.Eriksson, T.K.Lindhorst and B.Hartke, “Differential effects of oligosaccharides on the hydration of simple cations”, J.Chem.Phys. 128 (2008) 105105.
  57. J. Sielk, H.F. von Horsten, F. Krüger, R. Schneider and B. Hartke, “Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation”, Phys.Chem.Chem.Phys. 11 (2009) 463.
  58. S.T.Bromley, B.Bandow and B.Hartke, “Structural correspondences between the low energy nanoclusters of silica and water”, J.Phys.Chem.C 112 (2008) 18417.
  59. B.Hartke, “Methane-water clusters under pressure: Are clathrate cages optimal clusters?”, J.Chem.Phys. 130 (2009) 024905.
  60. J.B.Schönborn, R.Herges and B.Hartke, “Brownian Molecular Rotors: Theoretical Design Principles and Predicted Realizations”, J.Chem.Phys. 130 (2009) 234906.
  61. G.Rauhut and B.Hartke, “Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces – application to vibrational spectra”, J.Chem.Phys. 131 (2009) 014108.
  62. J.M.Dieterich and B.Hartke, “OGOLEM: Global Cluster Structure Optimization for Arbitrary Mixtures of Flexible Molecules — A Multiscaling, Object-Oriented Approach”, Mol.Phys. 108 (2010) 279.
  63. J.B.Schönborn, J.Sielk and B.Hartke, “Photochemical ring opening of cyclohexadiene: Quantum wavepacket dynamics on a global ab initio potential energy surface”, J.Phys.Chem. A 114 (2010) 4036.
  64. J.Sielk, H.F.von Horsten, B.Hartke and G.Rauhut, “Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: principles and example applications”, Chem.Phys. 380 (2011) 1, DOI: 10.1016/j.chemphys.2010.06.018
  65. O.Carstensen, J.Sielk, J.Schönborn, G.Granucci and B.Hartke, “Unusual photochemical dynamics of a bridged azobenzene derivative”, J.Chem.Phys. 133 (2010) 124305.
  66. N.O.Carstensen, J.M.Dieterich and B.Hartke, “Design of optimally switchable molecules by genetic algorithms”, Phys.Chem.Chem.Phys. 13 (2011) 2903; DOI:10.1039/C0CP01065K.
  67. J.M.Dieterich, U.Gerstel, J.-M.Schröder and B.Hartke, “Aggregation of Kanamycin A: dimer formation with physiological cations”, J.Mol.Mod. 17 (2011) 3195; DOI: 10.1007/s00894-011-0983-x
  68. R.Siewertsen, J.B.Schönborn, B.Hartke, F.Renth and F.Temps, “Superior photoswitching dynamics of dihydrodibenzodiazocine, a bridged azobenzene”, Phys.Chem.Chem.Phys. 13 (2011) 1054.
  69. J.M.Dieterich and B.Hartke, “Composition-induced structural transitions in mixed LJ clusters: global reparametrization and optimization”, J.Comput.Chem. 32 (2011) 1377-1385; DOI: 10.1002/jcc.21721
  70. B.Hartke, “Global Optimization”, in: “Computational Molecular Science”, P.R.Schreiner, W.D.Allen, M.Orozco, W.Thiel and P.Willett (Eds.), Wiley Interdisciplinary Reviews, WIREs Comput.Mol.Sci. 1 (2011) 879-887, DOI: 10.1002/wcms.70. (invited review, peer-reviewed)
  71. J.B.Schönborn, A.Koslowski, W.Thiel and B.Hartke, “Photochemical dynamics of E-iPr-Furylfulgide”, Phys.Chem.Chem.Phys. 14 (2012) 12193-12201, DOI:10.1039/C2CP41817G.
  72. J.M.Dieterich and B.Hartke, “Empirical review of standard benchmark functions using evolutionary global optimization”, Appl.Math. 3 (2012) 1552-1564, DOI:10.4236/am.2012.330215, arXiv:1207.4318v1.
  73. T.Raeker, N.O.Carstensen and B.Hartke, “Simulating a molecular machine in action”, J.Phys.Chem.A 116 (2012) 11241-11248, DOI:10.1021/jp305258b.
  74. J.Bahrenburg, C.Sievers, J.B.Schönborn, B.Hartke, F.Renth, C.Näther, F.Sönnichsen and F.Temps, “Photochemical properties of multi-azobenzene compounds”, Photochem.Photobiol.Sci. 12 (2013) 511-518, DOI:10.1039/C2PP25291K.
  75. H.R.Larsson and B.Hartke, “Fitting reactive force fields using genetic algorithms”, Comput.Meth.Mater.Sci. 13 (2013) 120.
  76. J.B.Schönborn and B.Hartke, “Importance of a low-lying nπ*-state in the photo-isomerisation reaction of Z-methylfurylfulgide”, J.Photochem.Photobiol. A 263 (2013) 34, DOI:10.1016/j.jphotochem.2013.04.014.
  77. Y.Li and B.Hartke, “Assessing solvation effects on chemical reactions with globally optimized solvent clusters”, Chem.Phys.Chem. 14 (2013) 2678-2686, DOI:10.1002/cphc.201300323.
  78. H.R.Larsson, A.C.T.van Duin and B.Hartke, “Global optimization of parameters in the reactive force field ReaxFF for SiOH”, J.Comput.Chem. 34 (2013) 2178-2189, DOI:10.1002/jcc.23382.
  79. Y.Li and B.Hartke, “Approximate photochemical dynamics of azobenzene with reactive force fields”, J.Chem.Phys. 139 (2013) 224303, DOI:10.1063/1.4837237.
  80. J.B.Schönborn and B.Hartke, “Photochemical dynamics of E-methylfurylfulgide — Kinematic effects in photorelaxation dynamics of furylfulgides”, Phys.Chem.Chem.Phys. 16 (2014) 2483-2490, DOI:10.1039/C3CP53495B.
  81. L.-H.Schilling, F.Niekiel, N.Stock and B.Hartke, “Computer-assisted synthesis optimisation of inorganic-organic hybrid compounds using the local optimisation algorithm BOBYQA”, ChemPlusChem. 79 (2014) 863, DOI:10.1002/cplu.201300407.
  82. U.Buck, C.C.Pradzynski, T.Zeuch, J.M.Dieterich and B.Hartke, “A size-resolved perspective of large water clusters”, Phys.Chem.Chem.Phys. 16 (2014) 6859-6871, DOI:10.1039/c3cp55185g.
  83. J.M.Dieterich and B.Hartke, “A graph-based short-cut to low-energy structures”, J.Comput.Chem. 35 (2014) 1618, DOI:10.1002/jcc.23669.
  84. D.Schütze, K.Holz, J.Müller, M.K.Beyer, U.Lüning and B.Hartke, “Pinpointing mechanochemical bond dissociation by embedding the mechanophore in a macrocycle”, Angew.Chem. 127 (2015) 2587–2590, DOI:10.1002/ange.201409691; Int.Ed. 54 (2015) 2556–2559, DOI:10.1002/anie.201409691.
  85. M.Dittner, J.Müller, H.M.Aktulga and B.Hartke, “Efficient global optimization of ReaxFF parameters”, J.Comput.Chem. 36 (2015) 1550-1561, DOI: 10.1002/jcc.23966.
  86. T.Raeker and B.Hartke, “Indandiazocines: Unidirectional molecular switches”, ScienceOpen Research (2015), published online 29.Jan.2015, DOI: 10.14293/S2199-1006.1.SOR-CHEM.ARDTLN.v1 .
  87. B.Hartke and S.Grimme, “Reactive force fields made simple”, Phys.Chem.Chem.Phys. 17 (2015) 16715-16718, DOI: 10.1039/c5cp02580j.
  88. J.M.Dieterich and B.Hartke, “Observable-targeting global cluster structure optimization”, Phys.Chem.Chem.Phys. 17 (2015) 11958-11961, DOI: 10.1039/C5CP01910A.
  89. J.Müller and B.Hartke, “A ReaxFF reactive force field for disulfide mechanochemistry, fitted to multireference ab-initio data”, J.Chem.Theory Comput. 12 (2016) 3913-3925, DOI: 10.1021/acs.jctc.6b00461.
  90. H.R.Larsson, B.Hartke and D.J.Tannor, “Efficient molecular quantum dynamics in coordinate and phase space using pruned bases”, J.Chem.Phys. 145 (2016) 204108, DOI: 10.1063/1.4967432, arXiv:1606.04004v1
  91. J.M.Dieterich and B.Hartke, “An Error-safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability”, J.Chem.Theory Comput. 12 (2016) 5226, DOI: 10.1021/acs.jctc.6b00716.
  92. M.Dittner and B.Hartke, “Conquering the hard cases of Lennard-Jones clusters with simple recipes”, Comp.Theor.Chem. 1107 (2017) 7–13; DOI: 10.1016/j.comptc.2016.09.032.
  93. J.Steffen and B.Hartke, “Cheap but accurate calculation of chemical reaction rate constants from ab-initio data, via system-specific, black-box force fields”, J.Chem.Phys. 147 (2017) 161701; DOI: 10.1063/1.4979712.
  94. T.Raeker and B.Hartke, “Full-dimensional excited-state intramolecular proton transfer dynamics of salicylic acid”, J.Phys.Chem.A 121 (2017) 5967–5977; DOI: 10.1021/acs.jpca.7b03261.
  95. S.Wang, S.Schatz, M.C.Stuhldreier, H.Böhnke, T.Raeker, B.Hartke, J.Keppler, K.Schwarz, F.Renth and F.Temps, “Ultrafast UV-induced dynamics of trans- and cis-ferulic acid in aqueous solutions”, Phys.Chem.Chem.Phys., submitted, 4-Aug-2017.
  96. J.M.Dieterich and B.Hartke, “Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses”, Inorganics, submitted, 10-Sep-2017.

group member papers w/o B.Hartke as co-author

  1. N.O.Carstensen, “QM/MM surface-hopping dynamics of a bridged azobenzene derivative”, Phys.Chem.Chem.Phys. 15 (2013) 15017, DOI:10.1039/C3CP50606A.
  2. H.R.Larsson, S.Bauch and M.Bonitz, “Correlation effects in strong-field ionization of heteronuclear diatomic molecules”, Phys.Rev.A 93 (2016) 013426; DOI:10.1103/PhysRevA.93.013426; arXiv:1507.04107v1.
  3. A.Köhntopp, M.Dittner and F.Temps, “Femtosecond Time-Resolved Dynamics of trans-Azobenzene on Gold Nanoparticles”, J. Phys. Chem. Lett. 7 (2016) 1088;
    DOI: 10.1021/acs.jpclett.6b00102.
  4. S.Machnes, E.Assemat, H.R.Larsson and D.J.Tannor, “Quantum dynamics in phase space using projected von Neumann bases”, J.Phys.Chem. A 120 (2016) 3296.
  5. Melanie Hammerich, Christian Schütt, Cosima Stähler, Pascal Lentes, Fynn Röhricht, Ronja Höppner and Rainer Herges, “Heterodiazocines: Synthesis and Photochromic Properties, Trans to Cis Switching within the Bio-optical Window”, J. Am. Chem. Soc. 138 (2016) 13111, DOI: 10.1021/jacs.6b05846
  6. H.R.Larsson and D.J.Tannor, “Dynamical pruning of the multiconfiguration time-dependent Hartree method (DP-MCTDH): An efficient approach for multidimensional quantum dynamics”, arXiv:1705.02769v1, 9-May-2017.

Last updated on 10-Sep-2017 17:51:29