Items where Author is "Hartke, Bernd"

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Number of items: 43.

Articles in a Scientific Journal - peer-reviewed


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). Open Access 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. Open Access 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.


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.


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.


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.


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


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.


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.


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


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.


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.


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.


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


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


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.


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.


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.


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.


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.

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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.

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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 https://doi.org/10.1021/jp806780w.

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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.

Conference posters


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 .

This list was generated on Sun Jun 16 17:56:31 2019 CEST.