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Publications

2014 - 36 publications

Deuflhard, P. and Grötschel, M. and Hömberg, D. and Horst, U. and Kramer, J. and Mehrmann, V. and Polthier, K. and Schmidt, F. and Schütte, Ch. and Skutella, M. and Sprekels, J., eds. (2014) MATHEON: mathematics for key technologies. EMS Series in Industrial and Applied Mathematics, 1 . EMS Publishing House, Zürich. ISBN 978-3-03719-137-8

Bach, V. and Delle Site, L., eds. (2014) Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies . Springer, Heidelberg. ISBN 978-3-319-06378-2

Accardi, A. and Schmidt, B. (2014) Quantum effects on translation and rotation of molecular chlorine in solid para-hydrogen. (Unpublished)

Agarwal, A. and Wang, H. and Schütte, Ch. and Delle Site, L. (2014) Chemical potential of liquids and mixtures via Adaptive Resolution Simulation. Journal of Chemical Physics, 141 (3). ISSN 0021-9606

Bach, V. and Delle Site, L. (2014) On Some Open Problems in Many-Electron Theory. In: Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View. Mathematical Physics Studies . Springer, pp. 413-417. ISBN 978-3-319-06378-2

Berg, M. and Accardi, A. and Paulus, B. and Schmidt, B. (2014) Rotationally Adiabatic Pair Interactions of para- and ortho-Hydrogen with the Halogen Molecules F2, Cl2 and Br2. J. Chem. Phys., 141 (7). 074303.

Bockmayr, A. and Siebert, H. and Röblitz, S. and Schütte, Ch. and Deuflhard, P. (2014) Advanced mathematical modeling in systems biology. In: MATHEON : mathematics for key technologies. EMS series in industrial and applied mathematics, 1 . EMS Publishing House, Zürich, pp. 22-44. ISBN 978-3-03719-137-8

Chen, X. and Yousef, K. P. and Duwe, S. and Karsch, K. and Grover, S. and Wählisch, S. and Obermeier, P. and Tief, F. and Muehlhans, S. and Seeber, L. and von Kleist, M. and Schweiger, B. and Rath , B. (2014) Quantitative influenza follow-up testing (QIFT) - a novel biomarker for the monitoring of disease activity at the point-of-care. PLoS ONE, 9 (3). ISSN 1932-6203

Ciccotti, G. and Ferrario, M. and Schütte, Ch. (2014) Molecular Dynamics Simulation. MDPI AG, Basel. ISBN 978-3-906980-65-2

Delle Site, L. (2014) Levy-Lieb Principle meets Quantum Monte Carlo. In: Many-Electron Approaches in Physics, Chemistry and Mathematics: A Multidisciplinary View. Mathematical Physics Studies . Springer, pp. 361-375. ISBN 978-3-319-06378-2

Delle Site, L. (2014) What is a Multiscale Problem in Molecular Dynamics? Entropy (Special Issue), 16 (1). pp. 23-40. ISSN 1099-4300

Dommert, F. and Wendler, K. and Qiao, B. and Delle Site, L. (2014) Generic force fields for ionic liquids. Journal of Molecular Liquids, 192 . pp. 32-37. ISSN 0167-7322

Hartmann, C. and Banisch, Ralf and Sarich, M. and Badowski, T. and Schütte, Ch. (2014) Characterization of Rare Events in Molecular Dynamics. In: Molecular Dynamics Simulation. MDPI AG, Basel, pp. 222-249. ISBN 978-3-906980-65-2

Hartmann, C. and Latorre, J.C. and Pavliotis, G. A. and Zhang, W. (2014) Optimal control of multiscale systems using reduced-order models. J. Computational Dynamics, 1 (2). pp. 279-306. ISSN 2158-2505

Katchanov, J. and von Kleist, M. and Arasteh, K. and Stocker, H. (2014) “Time-to-Amphotericin B” in Cryptococcal Meningitis in a European Low-Prevalence Setting: Analysis of Diagnostic Delays. QJM: An International Journal of Medicine, 107 (10). pp. 799-803. ISSN 1460-2393

Latorre, J.C. and Kramer, P. R. and Pavliotis, G. A. (2014) Numerical methods for computing effective transport properties of flashing Brownian motors. Journal of Computational Physics, 257 (Part A). pp. 57-82. ISSN 0021-9991

Lie, Han Cheng and Schütte, Ch. and Hartmann, C. (2014) Martingale-based gradient descent algorithm for estimating free energy values of diffusions. SIAM J. Sci. Comput. . ISSN 1064-8275 (Submitted)

Manz, J. and Schild, A and Schmidt, B. and Yonggang, Y (2014) Maximum tunneling velocities in symmetric double well potentials. Chem. Phys., 442 . pp. 9-17.

Meixenberger, K. and Hauser, A. and Jansen, K. and Yousef, K. P. and Fiedler, S. and von Kleist, M. and Norley, S. and Somogyi, S. and Hamouda, O. and Bannert, N. and Bartmeyer, B. and Kücherer, C. (2014) Assessment of ambiguous base calls in HIV-1 pol population sequences as a biomarker to identify recent infections in HIV-1 incidence studies. Journal of Clinical Microbiology, 52 (8). pp. 2977-2983. ISSN 0095-1137

Meixenberger, K. and Yousef, K. P. and Somogyi, S. and Fiedler, S. and Bartmeyer, B. and von Kleist, M. and Kücherer, C. (2014) Characterization of natural polymorphic sites of the HIV-1 integrase before the introduction of HIV-1 integrase inhibitors in Germany. J Int AIDS Soc., 17 (4 Suppl 3). p. 19746.

Muehlhans, S. and von Kleist, M. and Gretchuka, T and Martin, T. and Fegeler, U. and Maurer, W. and Namazova-Baranova, L. and Gaedicke, G. and Baranov, A. and Rath , B. (2014) Awareness and Utilization of Standards and Pathways for the Reporting of Adverse Events Following Immunization among Pediatricians in Russia and Germany. Pediatric Drugs, 16 (4). pp. 31-330. ISSN 1174-5878 (Print) 1179-2019 (Online)

Parsa, A. M. and Kozhan, I. and Wulkow, M. and Hutchinson, R. A. (2014) Modeling of Functional Group Distribution in Copolymerization: A Comparison of Deterministic and Stochastic Approaches. Macromolecular Theory and Simulations, 23 (3). pp. 207-217. ISSN 10221344

Pluharova, E. and Baer, M. and Mundy, Ch. and Schmidt, B. and Jungwirth, P. (2014) Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. J. Phys. Chem. Lett., 5 (13). pp. 2235-2240.

Sarich, M. and Banisch, Ralf and Hartmann, C. and Schütte, Ch. (2014) Markov State Models for Rare Events in Molecular Dynamics. In: Molecular Dynamics Simulation. MDPI AG, Basel, pp. 250-279. ISBN 978-3-906980-65-2

Sarich, M. and Prinz, J.-H. and Schütte, Ch. (2014) Markov Model Theory. In: An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation. Advances in Experimental Medicine and Biology, 797 (797). Springer, Dordrecht, Heidelberg, New York, London, pp. 23-44. ISBN 978-94-007-7605-0

Sarich, M. and Djurdjevac, N. and Bruckner, S. and Conrad, T. O. F. and Schütte, Ch. (2014) Modularity revisited: A novel dynamics-based concept for decomposing complex networks. Journal of Computational Dynamics, 1 (1). pp. 191-212. ISSN 2158-2491

Schmidt, B. and Friedrich, B. (2014) Supersymmetry and eigensurface topology of the planar quantum pendulum. Front. Physics, 2 . p. 37.

Schmidt, B. and Lorenz, U. (2014) WavePacket 5.0: A Matlab program package for quantum-mechanical wavepacket propagation and time-dependent spectroscopy. Freely available at SourceForge.net.

Schmidt, B. and Friedrich, B. (2014) Topology of surfaces for molecular Stark energy, alignment and orientation generated by combined permanent and induced electric dipole interactions. J. Chem. Phys., 140 (6). 064317.

Schütte, Ch. and Conrad, T. O. F. (2014) Showcase 3: Information-based medicine. In: MATHEON : mathematics for key technologies. EMS Series in Industrial and Applied Mathematics, 1 . EMS Publishing House, Zürich, pp. 66-67. ISBN 978-3-03719-137-8

Schütte, Ch. and Deuflhard, P. (2014) Life sciences. In: MATHEON : mathematics for key technologies. EMS series in industrial and applied mathematics, 1 . EMS Publishing House, Zürich, pp. 1-6. ISBN 978-3-03719-137-8

Schütte, Ch. and Deuflhard, P. and Noé, F. and Weber, M. (2014) Design of functional molecules. In: MATHEON : mathematics for key technologies. EMS series in industrial and applied mathematics, 1 . EMS Publishing House, Zürich, pp. 49-65. ISBN 978-3-03719-137-8

Wang, H. and Schütte, Ch. and Ciccotti, G. and Delle Site, L. (2014) Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation. Journal of Chemical Theory and Computation, 10 (4). pp. 1376-1386. ISSN 1549-9618

Winkelmann, S. and Schütte, Ch. and von Kleist, M. (2014) Markov Control Processes with Rare State Observation: Theory and Application to Treatment Scheduling in HIV-1. Communications in Mathematical Sciences, 12 (5). pp. 859-877. ISSN 1539-6746

Zhang, W. and Wang, H. and Hartmann, C. and Weber, M. and Schütte, Ch. (2014) Applications of the cross-entropy method to importance sampling and optimal control of diffusions. SIAM J. Sci. Comput., 36 (6). A2654-A2672. ISSN 1064-8275

Zhu, J. and Zhang, P. and Wang, H. and Delle Site, L. (2014) Is there a third order phase transition for supercritical fluids? The Journal of Chemical Physics, 140 (1). 014502. ISSN 00219606