Publications
- B.Hartke and J.Manz, “Do chemical reactions react along the reaction path?”, J.Am.Chem.Soc. 110 (1988) 3063.
- 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.
- B.Hartke, “Sensitivity of resonance Raman spectra to changes in the potential – a time dependent approach”, Chem.Phys.Lett. 160 (1989) 538.
- 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.
- 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.
- B.Hartke, “Quantum simulation of femtosecond population control in iodine”, Chem.Phys.Lett. 175 (1990) 322.
- 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.
- 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.
- 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.
- 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.
- B.Hartke and E.A.Carter, “Spin eigenstate-dependent Hartree-Fock molecular dynamics”, Chem.Phys.Lett. 189 (1992) 358.
- 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.
- 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.
- 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.
- B.Hartke, D.A.Gibson and E.A.Carter, “Multiple time scale Hartree-Fock molecular dynamics”, Int.J.Quantum Chem. 45 (1993) 59.
- B.Hartke, “Global geometry optimization of clusters using Genetic Algorithms”, J.Phys.Chem. 97 (1993) 9973; DOI: 10.1021/j100141a013.
- 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.
- B.Hartke, “Global geometry optimization of clusters using a growth strategy optimized by a genetic algorithm”, Chem.Phys.Lett. 240 (1995) 560.
- 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.
- B.Hartke, “Global geometry optimization of clusters guided by N-dependent model potentials”, Chem.Phys.Lett. 258 (1996) 144.
- 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.
- B.Hartke, “Global geometry optimization of small silicon clusters at the level of density functional theory”, Theor.Chem.Acc. 99 (1998) 241.
- 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.
- 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.
- 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.
- 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.
- B.Hartke, “Global geometry optimization of molecular clusters: TIP4P water”, Z.Phys.Chem. 214 (2000) 1251.
- 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.
- B.Hartke, “Global geometry optimization of atomic and molecular clusters by genetic algorithms”, in: “GECCO-2001: Proceedings 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) - 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.
- 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).
- 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.
- F.Schulz and B.Hartke, “Dodecahedral clathrate structures and magic numbers in alkali cation microhydration clusters”, Chem.Phys.Chem. 3 (2002) 98.
- B.Hartke, “Structural transitions in clusters”, Angew.Chem. 114(9) (2002) 1534-1554 (Int.Ed. 41 (2002) 1468-1487). (invited article)
- B.Hartke, “Trendbericht 2001 Theoretische Chemie: Cluster”, Nachrichten aus der Chemie 50 (2002) 333. (invited article)
- 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)
- B.Hartke, “Efficient global geometry optimization of clusters: method, and application to water clusters”, Eur.Phys.J. D 24 (2003) 57.
- B.Hartke, “Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters”, Phys.Chem.Chem.Phys. 5 (2003) 275.
- 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).
- F.Schulz and B.Hartke, “Structural information on alkali cation microhydration clusters from infrared spectra”, Phys.Chem.Chem.Phys. 5 (2003) 5021.
- 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.
- H.Dreizler, H.-D.Rudolph and B.Hartke, “A contribution to the microwave spectrum and structure of phenylacetylene”, J.Molec.Struct. 698 (2004) 1.
- 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.
- 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.
- 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.
- F.Koskowski and B.Hartke, “Towards protein folding with evolutionary techniques”, J.Comput.Chem. 26 (2005) 1169.
- 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.
- 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.
- 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).
- 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.
- B.Hartke, “Propagation with distributed Gaussians as a sparse, adaptive basis for higher-dimensional quantum dynamics”, Phys.Chem.Chem.Phys. 8 (2006) 3627.
- H.F. von Horsten, G.Rauhut and B.Hartke, “Fingerprints of delocalized transition states in quantum dynamics”, J.Phys.Chem.A 110 (2006) 13014.
- 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.
- 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.
- B.Hartke, “Morphing Lennard-Jones clusters to TIP4P water clusters: Why do water clusters look like they do?”, Chem.Phys. 346 (2008) 286.
- M.Eriksson, T.K.Lindhorst and B.Hartke, “Differential effects of oligosaccharides on the hydration of simple cations”, J.Chem.Phys. 128 (2008) 105105; DOI: 10.1063/1.2873147.
- 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.
- 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.
- B.Hartke, “Methane-water clusters under pressure: Are clathrate cages optimal clusters?”, J.Chem.Phys. 130 (2009) 024905.
- J.B.Schönborn, R.Herges and B.Hartke, “Brownian Molecular Rotors: Theoretical Design Principles and Predicted Realizations”, J.Chem.Phys. 130 (2009) 234906.
- 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.
- 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.
- 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.
- 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
- 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; DOI: 10.1063/1.3479397.
- 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.
- 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
- 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.
- 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
- 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)
- 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.
- 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.
- 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.
- 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.
- H.R.Larsson and B.Hartke, “Fitting reactive force fields using genetic algorithms”, Comput.Meth.Mater.Sci. 13 (2013) 120.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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 .
- B.Hartke and S.Grimme, “Reactive force fields made simple”, Phys.Chem.Chem.Phys. 17 (2015) 16715-16718, DOI: 10.1039/c5cp02580j.
- J.M.Dieterich and B.Hartke, “Observable-targeting global cluster structure optimization”, Phys.Chem.Chem.Phys. 17 (2015) 11958-11961, DOI: 10.1039/C5CP01910A.
- 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.
- 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
- 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.
- 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.
- 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.
- 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.
- 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. 19 (2017) 30683-30694, DOI: 10.1039/C7CP05301K.
- J.M.Dieterich and B.Hartke, “Improved Cluster Structure Optimization: Hybridizing Evolutionary Algorithms with Local Heat Pulses”, Inorganics 5 (2017) 64, DOI: 10.3390/inorganics5040064.
- I.Stamer, S.Schwarzer, B.Hartke, T.K.Lindhorst and I.Parchmann, “Blick in die Zukunft: Computersimulationen ergänzen naturwissenschaftliche Arbeitsweisen”, CHEMKON 25 (2018) 285-292, DOI: 10.1002/ckon.201800001.
- T.Raeker, B.Jansen, D.Behrens and B.Hartke, “Simulations of optically switchable molecular machines for particle transport”, J.Comput.Chem. 39 (2018) 1433-1443, DOI: 10.1002/jcc.25212.
- F.Spenke, K.Balzer, S.Frick, B.Hartke and J.M.Dieterich, “Malleable parallelism with minimal effort for maximal throughput and maximal hardware load”, Comput.Theor.Chem. 1151 (2019) 72-77, DOI: 10.1016/j.comptc.2019.02.002; arXiv:1801.07184, chemRxiv: 5809848
- M.Dittner and B.Hartke, “Globally optimal catalytic fields: Inverse design of abstract embeddings for maximum reaction rate acceleration”, J.Chem.Theory Comput. 14 (2018) 3547-3564, DOI: 10.1021/acs.jctc.8b00151.
- H.R.Larsson, J.Riedel, J.Wei, F.Temps and B.Hartke, “Resonance dynamics of DCO simulated with the dynamically pruned discrete variable representation”, J.Chem.Phys. 148 (2018) 204309, DOI: 10.1063/1.5026459.
- C.Witt, J.M.Dieterich and B.Hartke, “Cluster structures influenced by interaction with a surface”, Phys.Chem.Chem.Phys. 20 (2018) 15661, DOI: 10.1039/C8CP02694G.
- D.Schmidt, T.Rodat, L.Heintze, J.Weber, R.Horbert, T.Raeker, L.Bussmann, M.Kriegs, B.Hartke and C.Peifer, “Axitinib – A Photoswitchable Approved Tyrosine Kinase Inhibitor”, ACS Chem. Biol. 13 (2018) 2415-2426, DOI: 10.1002/cmdc.201800531.
- A.Freibert, J.M.Dieterich and B.Hartke, “Exploring self-organization of molecular tether molecules on a gold surface by global structure optimization”, J.Comput.Chem. 40 (2019) 1978-1989, DOI: 10.1002/jcc.25853.
- T.Raeker and B.Hartke, “Full-dimensional photodynamics of bistable proton transfer switches”, Z.Phys.Chem. 234 (2020) 1533-1547, DOI: 10.1515/zpch-2019-1587.
- M.Dittner and B.Hartke, “Globally optimal catalytic fields for a Diels-Alder reaction”, J. Chem. Phys. 152 (2020) 114106, DOI: 10.1063/1.5142839.
- B.Hartke, “Non-deterministic global structure optimization: an introductory tutorial”, Rev. Comput. Chem. 32 (2022) 1, DOI: 10.1002/9781119625933.ch1 (invited chapter, peer-reviewed), Wiley e-books VBID 9781119625940.
- P.Wlotzka, B.Hartke and I.Parchmann, “Struktur-Eigenschaftsbeziehungen visualisieren – unterrichtspraktische und fachliche Gedanken zu Lewisformeln, Elektronendichten und Atommodellen”, Unterricht Chemie 176 (2020) YYY, DOI: ZZZ.
- S.Kirschner, A.Döbber, M.Krebs, C.Witt, B.Hartke and C.Peifer, “The impact of electronic effects on photolysis: a model study on the 4,5-dimethoxy-2-nitrobenzyl caged N-phenylpyrimidine-2-amine scaffold”, ChemPhotoChem 4 (2020) 638-643, DOI: 10.1002/cptc.201900285.
- C.Schroeder, M.Schmidt, C.Witt, S.Attia, J.Weber, A.-K.Baumann, B.Hartke and S.Schauermann, “Tuning the strength of molecular bonds in oxygenates via surface-assisted intermolecular interactions: atomistic insights”, J.Phys.Chem. C 124 (2020) 28159–28168, DOI: 10.1021/acs.jpcc.0c09659.
- A.Alibakhshi and B.Hartke, “On the temperature dependence of vaporization enthalpy and its correlation with surface tension”, chemrXiv preprint, DOI: 10.26434/chemrxiv.13734007.
- A.Alibakhshi and B.Hartke, “Improved prediction of solvation free energies by machine-learning polarizable continuum solvation models”, Nature Communications 12 (2021) 3584, DOI: 10.1038/s41467-021-23724-6.
- D.Behrens and B.Hartke, “Globally Optimized Molecular Embeddings for Dynamic Reaction Solvate Shell Optimization and Active Site Design — From abstract catalyst design via electric field optimization back to the real world”, Topics in Catalysis 65 (2022) 281-288, DOI: 10.1007/s11244-021-01486-1.
- C.Witt, M.Schmidt, C.Schroeder, S.Schauermann and B.Hartke, “Disordered two-dimensional self-organization of ethyl pyruvate molecules on the Pt(111) surface”, J.Phys.Chem. C 125 (2021) 26167–26179, DOI: 10.1021/acs.jpcc.1c07058.
- F.Spenke and B.Hartke, “Graph-based, automated macro-molecule assembly”, J.Chem.Info.Model. 62 (2022) 3714-3723, DOI: 10.1021/acs.jcim.2c00609.
- M.Braun, G.Behrendt, M.L.Krebs, P.Dimitri, P.Kumar, I.Sanjuan, S.Cychy, A.C.Brix, D.M.Morales Hernandez, J.Hörlöck, B.Hartke, M.Muhler, W.Schuhmann, M.Behrens and C.Andronescu, “Electrooxidation of Alcohols on Mixed Copper-Cobalt Hydroxycarbonates in Alkaline Solution”, ChemElectroChem 9 (2022) e202200267, DOI: 10.1002/celc.202200267.
- H.Cavers, J.Steffen, N.Gogoi, R.Adelung, B.Hartke and S.Hansen, “Investigation of the impact of high-concentration LiTFSI electrolytes on silicon anodes with reactive force field simulations”, Liquids 3 (2023) 132-158, DOI: 10.3390/liquids3010011.
- B.Hartke, “On the brink of self-hydration: the water heptadecamer”, Phys. Chem. Chem. Phys. 26 (2024) 15445-15451, DOI: 10.1039/D4CP00816B.
- L.M.Friedrich, B.Hartke and T.K.Lindhorst, “Advancing optoglycomics: Two orthogonal azobenzene glycoside antennas in one glycocluster – Synthesis, switching cycles, kinetics and molecular dynamics”, Chem. Eur. J. 30 (2024), e202402125, DOI: 10.1002/chem.202402125.
- L.M.Friedrich, C.Lütjohann, B.Hartke and T.K.Lindhorst, “Migration of para-Nitrophenyl Groups in Methyl Pyranosides: Configuration and Conformation Determine the Kinetics”, Chem. Eur. J. 30 (2024) e202403117, DOI: 10.1002/chem.202403117; mit cover
- H.Li, L.Hansen, A.Aliyeva, J.Wang, H.Qiu, M.Müller, S.Chen, C.Aktas, L.Kienle, B.Hartke and J.Benedikt, “Plasma-engineering of Pt-decorated NiCo2O4 nanowires with rich oxygen vacancies for enhanced oxygen electrocatalysis and zinc-air battery performance”, Appl.Cat.B: Environment and Energy 361 (2025) 124607, DOI: 10.1016/j.apcatb.2024.124607.
group member papers w/o B.Hartke as co-author
- N.O.Carstensen, “QM/MM surface-hopping dynamics of a bridged azobenzene derivative”, Phys.Chem.Chem.Phys. 15 (2013) 15017, DOI:10.1039/C3CP50606A.
- 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.
- 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. - 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.
- 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
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Last updated on 26-Nov-2024 17:51:28