Items where Author is "Hartke, Bernd"

OceanRep

Items where Author is "Hartke, Bernd"

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Number of items: 46.

Freibert, A., Dieterich, J. M. and Hartke, B. (2019) Exploring self‐organization of molecular tether molecules on a gold surface by global structure optimization. Journal of Computational Chemistry, 40 (22). pp. 1978-1989. DOI 10.1002/jcc.25853.

Spenke, F., Balzer, K., Frick, S., Hartke, B. and Dieterich, J. M. (2019) Malleable parallelism with minimal effort for maximal throughput and maximal hardware load. Computational and Theoretical Chemistry, 1151 . pp. 72-77. DOI 10.1016/j.comptc.2019.02.002.

Dittner, M. and Hartke, B. (2018) Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration. Journal of Chemical Theory and Computation, 14 (7). pp. 3547-3564. DOI 10.1021/acs.jctc.8b00151.

Larsson, H. R., Riedel, J., Wei, J., Temps, F. and Hartke, B. (2018) Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR).

The Journal of Chemical Physics, 148 (20). p. 204309. DOI 10.1063/1.5026459.

Larsson, H. R., Riedel, J., Wei, J., Temps, F. and Hartke, B. (2018) Resonance dynamics of DCO (X̃ A′2) simulated with the dynamically pruned discrete variable representation (DP-DVR). The Journal of Chemical Physics, 148 (20). p. 204309. DOI 10.1063/1.5026459.

Raeker, T., Jansen, B., Behrens, D. and Hartke, B. (2018) Simulations of optically switchable molecular machines for particle transport. Journal of Computational Chemistry, 39 . DOI 10.1002/jcc.25212.

Schmidt, D., Rodat, T., Heintze, L., Weber, J., Horbert, R., Girreser, U., Raeker, T., Bußmann, L., Kriegs, M., Hartke, B. and Peifer, C. (2018) Axitinib: A Photoswitchable Approved Tyrosine Kinase Inhibitor.

ChemMedChem, 13 (22). pp. 2415-2426. DOI 10.1002/cmdc.201800531.

Witt, C., Dieterich, J. M. and Hartke, B. (2018) Cluster structures influenced by interaction with a surface. Physical Chemistry Chemical Physics, 20 (23). pp. 15661-15670. DOI 10.1039/C8CP02694G.

Dieterich, J. and Hartke, B. (2017) Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses. Inorganics, 5 (4). p. 64. DOI 10.3390/inorganics5040064.

Dittner, M. and Hartke, B. (2017) Conquering the hard cases of Lennard-Jones clusters with simple recipes. Computational and Theoretical Chemistry, 1107 . pp. 7-13. DOI 10.1016/j.comptc.2016.09.032.

Raeker, T. and Hartke, B. (2017) Full-Dimensional Excited-State Intramolecular Proton Transfer Dynamics of Salicylic Acid. The Journal of Physical Chemistry A, 121 (32). pp. 5967-5977. DOI 10.1021/acs.jpca.7b03261.

Steffen, J. and Hartke, B. (2017) Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields. The Journal of Chemical Physics, 147 (16). p. 161701. DOI 10.1063/1.4979712.

Voyiatzis, E., Hartke, B. and Friedrichs, G. (2017) Molecular modelling of organic nanolayer effects on air-sea mass flux. [Poster] In: Frontiers in ocean-atmosphere exchange (Workshop on Air sea interface and fluxes of mass and energy). , May 2017, Cargèse, Corsica, France .

Wang, S., Schatz, S., Stuhldreier, M. C., Böhnke, H., Wiese, J., Schröder, C., Raeker, T., Hartke, B., Keppler, J. K., Schwarz, K., Renth, F. and Temps, F. (2017) Ultrafast dynamics of UV-excited trans- and cis-ferulic acid in aqueous solutions. Physical Chemistry Chemical Physics, 19 (45). pp. 30683-30694. DOI 10.1039/C7CP05301K.

Dieterich, J. M. and Hartke, B. (2016) Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability. Journal of Chemical Theory and Computation, 12 (10). pp. 5226-5233. DOI 10.1021/acs.jctc.6b00716.

Larsson, H. R., Hartke, B. and Tannor, D. J. (2016) Efficient molecular quantum dynamics in coordinate and phase space using pruned bases. The Journal of Chemical Physics, 145 (20). DOI 10.1063/1.4967432.

Müller, J. and Hartke, B. (2016) REAXFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data. Journal of Chemical Theory and Computation, 12 (8). pp. 3913-3925. DOI 10.1021/acs.jctc.6b00461.

Dieterich, J. M. and Hartke, B. (2015) Observable-targeting global cluster structure optimization. Physical Chemistry Chemical Physics, 17 (18). pp. 11958-11961. DOI 10.1039/c5cp01910a.

Dittner, M., Mueller, J., Aktulga, H. M. and Hartke, B. (2015) Efficient global optimization of reactive force-field parameters. Journal of Computational Chemistry, 36 (20). pp. 1550-1561. DOI 10.1002/jcc.23966.

Hartke, B. and Grimme, S. (2015) Reactive force fields made simple. Physical Chemistry Chemical Physics, 17 (26). pp. 16715-16718. DOI 10.1039/c5cp02580j.

Schuetze, D., Holz, K., Mueller, J., Beyer, M. K., Luening, U. and Hartke, B. (2015) Pinpointing Mechanochemical Bond Rupture by Embedding the Mechanophore into a Macrocycle. Angewandte Chemie International Edition, 54 (8). pp. 2556-2559. DOI doi.org/10.1002/anie.201409691.

Buck, U., Pradzynski, C. C., Zeuch, T., Dieterich, J. M. and Hartke, B. (2014) A size resolved investigation of large water clusters. Physical Chemistry Chemical Physics, 16 (15). pp. 6859-6871. DOI 10.1039/c3cp55185g.

Dieterich, J. M. and Hartke, B. (2014) A Graph-Based Short-Cut to Low-Energy Structures. Journal of Computational Chemistry, 35 (22). pp. 1618-1620. DOI 10.1002/jcc.23669.

[thumbnail of Schilling_et_al-2014-ChemPlusChem.pdf]

Schilling, L. H., Niekiel, F., Stock, N. and Hartke, B. (2014) Computer-Assisted Synthesis Optimisation of Inorganic-Organic Hybrid Compounds Using the Local Optimisation Algorithm BOBYQA. Chempluschem, 79 (6). pp. 863-871. DOI 10.1002/cplu.201300407.

Schoenborn, J. B. and Hartke, B. (2014) Photochemical dynamics of E-methylfurylfulgide-kinematic effects on photorelaxation dynamics of furylfulgides. Physical Chemistry Chemical Physics, 16 (6). pp. 2483-2490. DOI 10.1039/c3cp53495b.

Bahrenburg, J., Sievers, C. M., Schonborn, J. B., Hartke, B., Renth, F., Temps, F., Nather, C. and Sönnichsen, F. D. (2013) Photochemical properties of multi-azobenzene compounds. Photochemical & Photobiological Sciences, 12 (3). pp. 511-518. DOI 10.1039/c2pp25291k.

Larsson, H. R., van Duin, A. C. T. and Hartke, B. (2013) Global optimization of parameters in the reactive force field ReaxFF for SiOH. Journal of Computational Chemistry, 34 (25). pp. 2178-2189. DOI 10.1002/jcc.23382.

Li, Y. and Hartke, B. (2013) Approximate photochemical dynamics of azobenzene with reactive force fields. The Journal of Chemical Physics, 139 (22). DOI 10.1063/1.4837237.

Li, Y. and Hartke, B. (2013) Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters. Chemphyschem, 14 (12). pp. 2678-2686. DOI 10.1002/cphc.201300323.

Schonborn, J. B. and Hartke, B. (2013) Importance of a low-lying n pi*-state in the photo-isomerisation reaction of Z-methylfurylfulgide. Journal of Photochemistry and Photobiology A: Chemistry, 263 . pp. 34-40. DOI 10.1016/j.jphotochem.2013.04.014.

Raeker, T., Carstensen, N. O. and Hartke, B. (2012) Simulating a Molecular Machine in Action. Journal of Physical Chemistry A, 116 (46). pp. 11241-11248. DOI 10.1021/jp305258b.

Schoenborn, J. B., Koslowski, A., Thiel, W. and Hartke, B. (2012) Photochemical dynamics of E-iPr-furylfulgide. Physical Chemistry Chemical Physics, 14 (35). pp. 12193-12201. DOI 10.1039/c2cp41817g.

Carstensen, N. O., Dieterich, J. M. and Hartke, B. (2011) Design of optimally switchable molecules by genetic algorithms. Physical Chemistry Chemical Physics, 13 (7). pp. 2903-2910. DOI 10.1039/c0cp01065k.

Dieterich, J. M. and Hartke, B. (2011) Composition-Induced Structural Transitions in Mixed Lennard-Jones Clusters: Global Reparametrization and Optimization. Journal of Computational Chemistry, 32 (7). pp. 1377-1385. DOI 10.1002/jcc.21721.

Dieterich, J. M., Gerstel, U., Schroder, J. M. and Hartke, B. (2011) Aggregation of Kanamycin A: dimer formation with physiological cations. J Mol Model . DOI 10.1007/s00894-011-0983-x.

Hartke, B. (2011) Global optimization. Wiley Interdisciplinary Reviews-Computational Molecular Science, 1 (6). pp. 879-887. DOI 10.1002/wcms.70.

Sielk, J., von Horsten, H. F., Hartke, B. and Rauhut, G. (2011) Towards automated multi-dimensional quantum dynamical investigations of double-minimum potentials: Principles and example applications. Chemical Physics, 380 (1-3). pp. 1-8. DOI 10.1016/j.chemphys.2010.06.018.

Siewertsen, R., Schonborn, J. B., Hartke, B., Renth, F. and Temps, F. (2011) Superior Z -> E and E -> Z photoswitching dynamics of dihydrodibenzodiazocine, a bridged azobenzene, by S(1)(n pi*) excitation at lambda=387 and 490 nm. Physical Chemistry Chemical Physics, 13 (3). pp. 1054-1063. DOI 10.1039/c0cp01148g.

Siewertsen, R., Schonborn, J. B., Hartke, B., Renth, F. and Temps, F. (2011) Superior Z-->E and E-->Z photoswitching dynamics of dihydrodibenzodiazocine, a bridged azobenzene, by S1(npi*) excitation at lambda = 387 and 490 nm. Phys Chem Chem Phys, 13 (3). pp. 1054-63. DOI 10.1039/c0cp01148g.

Hartke, B. (2009) Methane-water clusters under pressure: Are clathrate cages optimal clusters?. Journal of Chemical Physics, 130 (2). 024905. DOI 10.1063/1.3058479.

Rauhut, G. and Hartke, B. (2009) Modeling of high-order many-mode terms in the expansion of multidimensional potential energy surfaces: Application to vibrational spectra. Journal of Chemical Physics, 131 (1). DOI 10.1063/1.3160668.

Schonborn, J. B., Herges, R. and Hartke, B. (2009) Brownian molecular rotors: Theoretical design principles and predicted realizations. Journal of Chemical Physics, 130 (23). DOI 10.1063/1.3148223.

Sielk, J., von Horsten, H. F., Kruger, F., Schneider, R. and Hartke, B. (2009) Quantum-mechanical wavepacket propagation in a sparse, adaptive basis of interpolating Gaussians with collocation. Physical Chemistry Chemical Physics, 11 (3). pp. 463-475. DOI 10.1039/b814315c.

Bromley, S. T., Bandow, B. and Hartke, B. (2008) Structural Correspondences between the Low-Energy Nanoclusters of Silica and Water. Journal of Physical Chemistry C, 112 (47). pp. 18417-18425. DOI 10.1021/jp806780w.

Eriksson, M., Lindhorst, T. K. and Hartke, B. (2008) Differential effects of oligosaccharides on the hydration of simple cations. Journal of Chemical Physics, 128 (10). pp. 105105-1. DOI 10.1063/1.2873147.

Hartke, B. (2008) Morphing Lennard-Jones clusters to TIP4P water clusters: Why do water clusters look like they do?. Chemical Physics, 346 (1-3). pp. 286-294. DOI 10.1016/j.chemphys.2008.01.027.

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