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BERLIN

Prof. Dr. Christof Schütte - Vizepräsident

Zuse-Institut Berlin (ZIB)
Bereich Numerische Mathematik
Abteilung Numerische Analysis und Modellierung

Takustr. 7
D-14195 Berlin-Dahlem
Germany

Email:     schuetteatzib.de
Telefon:  +49 30 84185 -101
Fax:       +49 30 84185 -107
Raum:    4026

Publikationen

2006

Illia Horenko, Johannes Schmidt-Ehrenberg, Christof Schütte Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006, Lecture Notes in Bioinformatics, M.R. Berthold, R. Glen, I. Fischer (Eds.), Vol. 4216, pp. 98-115, Springer, 2006 PDF

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2003

Peter Deuflhard, Christof Schütte Molecular Conformation Dynamics and Computational Drug Design Appeared in: J. M. Hill, R. Moore (eds.) Applied Mathematics Entering the 21st Century. Proc. ICIAM 2003, Sydney, Australia, 2004, pp. 91-119 (2004), PDF (Preprint)



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2001

Alexander Fischer, Christof Schütte, Peter Deuflhard, Frank Cordes Hierarchical Uncoupling-Coupling of Metastable Conformations Appeared in: Computational Methods for Macromolecules: Challenges and Applications. Proc. of the 3rd Int. Workshop on Methods for Macromolecular Modeling, New York, Oct. 12-14, 2000. T. Schlick, Gan, H. H. (eds.) Springer 2002. LNCSE 24, pp. 235-259, PDF (Preprint)



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1999

C. Schütte, A. Fischer, W. Huisinga, P. Deuflhard A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo J. Comput. Phys., Vol. 151, pp. 146-168, 1999
PDF (Preprint)


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Christof Schütte Conformational Dynamics: Modelling, Theory, Algorithm, and Application to Biomolecules ZIB-Report SC-99-18 PDF



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W. Huisinga, C. Best, R. Roitzsch, C. Schütte, F. Cordes From Simulation Data to Conformational Ensembles: Structure and Dynamics bases Methods J. Comp. Chem., Vol. 20, No. 16, pp. 1760-1774, 1999
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Christof Schütte, Wilhelm Huisinga On Conformational Dynamics induced by Langevin Processes Appeared in: Int. Conf. on Differential Equations (EquaDiff 99) B. Fiedler et al. (eds.) 2000, vol. 2,m pp 1247-1262, PDF (Preprint)



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Christof Schütte Partial Wigner Transforms and the Quantum--Classical Liouville Equation ZIB-Report SC-99-10 PDF



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Christof Schütte, Wilhelm Huisinga, Peter Deuflhard Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems Appeared in: Ergodic Theory, Analysis, and Efficient Simulation of Dynamical Systems. B. Fiedler (ed.) Springer 2001, pp. 191-223, PDF (Preprint)



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1998

Christof Schütte, Alexander Fischer, Wilhelm Huisinga, Peter Deuflhard A Hybrid Monte Carlo Method for Essential Molecular Dynamics A compl. rev. vers. appeared under the title: " A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo" in: J. Comput. Phys. 151 (1999) 146-168, PDF (Preprint)



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P. Deuflhard, M. Dellnitz, O. Junge, C. Schütte Computation of essential molecular dynamics by subdivision techniques Computational molecular dynamics: challenges, methods, ideas. proceedings of the 2nd international symposium on Algorithms for Macromolecular modelling, Berlin, Germany, May 21-24, 1997., P. et al. Deuflhard (Ed.), Vol. 4, pp. 98-115, Berlin: Springer., 1998
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Wilhelm Huisinga, Christoph Best, Frank Cordes, Rainer Roitzsch, Christof Schütte From Simulation Data to Conformational Ensembles: Structure and Dynamics based Methods Appeared in: J. Comp. Chemistry 20 (1999) pp. 1760-1774, PDF (Preprint)



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Peter Deuflhard, Wilhelm Huisinga, Alexander Fischer, Christof Schütte Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains Appeared in: Lin. Alg. Appl. 315 (2000) 39-59, PDF (Preprint)



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Christof Schütte, Peter Nettesheim Non-Adiabatic Effects in Quantum-Classical Molecular Dynamics Appeared in: F. Keil, W. Mackens et al. Scientific Computing in Chemical Engineering II, Computational Fluid Dynamics, Reaction Engineering and Molecular Properties. Springer (1999) pp. 42-56, PDF (Preprint)



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1997

Christof Schütte, Folkmar A. Bornemann Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model Appeared in: P. Deuflhard, J. Hermans et al., Computational Molecular Dynamics: Challenges, Methods, Ideas., 4, Lecture Notes in Computational Science and Engineering, Springer, 380-395, 1998, PDF (Preprint)



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Alexander Fischer, Frank Cordes, Christof Schütte Hybrid Monte Carlo with Adaptive Temperature in a Mixed-Canonical Ensemble: Efficient Conformational Analysis of RNA Appeared in: Journal of Computational Chemistry Vol. 19, No. 15 (1998) pp. 1689-1697, PDF (Preprint)



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Peter Nettesheim, Christof Schütte Numerical Integrators for Quantum-Classical Molecular Dynamics Appeared in: P. Deuflhard, J. Hermans et al., Computational Molecular Dynamics: Challenges, Methods, Ideas., 4, Lecture Notes in Computational Science and Engineering, Springer, 396-411 (1998), PDF (Preprint)



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Folkmar A. Bornemann, Christof Schütte On the Singular Limit of the Quantum-Classical Molecular Dynamics Model Appeared in: SIAM J. Appl. Math. 59 (1999) 1208-1224, PDF (Preprint)



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1996

Folkmar A. Bornemann, Christof Schütte A Mathematical Investigation of the Car-Parrinello Method Appeared in: Numer. Math. 78 (1998) pp. 359-376, PDF (Preprint)



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Folkmar A. Bornemann, Christof Schütte Adaptive Accuracy Control for Microcanonical Car-Parrinello Simulations Appeared under the title: "An adaptive accuracy control of Car-Parrinello simulations" in: Numer. Math. 83 (2) 179-186 (1999), PDF (Preprint)



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Peter Nettesheim, Wilhelm Huisinga, Christof Schütte Chebyshev-Approximation for Wavepacket-Dynamics: better than expected ZIB-Report SC-96-47 PDF



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Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte Computation of Essential Molecular Dynamics by Subdivision Techniques I: Basic Concept Appeared in: P. Deuflhard, J. Hermans, B. Leimkuhler, A.E. Mark, S. Reich, R.D. Skeel (eds.), Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering, 4, Springer-Verlag, 98-115, 1998, PDF (Preprint)



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Christof Schütte, Folkmar A. Bornemann Homogenization Approach to Smoothed Molecular Dynamics Appeared in: Nonlinear Analysis, Theory, Methods and Applications 30 (1997) 1805-1814, PDF (Preprint)



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1995

Folkmar A. Bornemann, Christof Schütte A Mathematical Approach to Smoothed Molecular Dynamics: Correcting Potentials for Freezing Bond Angles Appeared under the title ''Homogenization Approach to Smoothed Molecular Dynamics'' in: Nonlinear Analysis, Theory, Methods and Appl. 30 (1997) 1805-1814, PDF (Preprint)



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Christof Schütte, Manfred Dinand, Gerhard Zumbusch, Ralf Brinkmann Dynamics of Erbium-doped Waveguide Lasers: Modelling, Reliable Simulation, and Comparison with Experiments ZIB-Report SC-95-19 PDF



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Folkmar A. Bornemann, Christof Schütte Homogenization of Highly Oscillatory Hamiltonian Systems Appeared under the title: Homogenization of Hamiltonian Systems with a Strong Constraining Potential in: Physica D 102 (1997) 57-77, PDF (Preprint)



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Folkmar A. Bornemann, Peter Nettesheim, Christof Schütte Quantum-Classical Molecular Dynamics as an Approximation to Full Quantum Dynamics A rev. vers. appeared in: J. Chem. Phys. 105 (1996) 1074-1083, PDF (Preprint)



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Christof Schütte Smoothed Molecular Dynamics for Thermally Embedded Systems ZIB-Report SC-95-14 PDF



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1994

Christof Schütte A Quasiresonant Smoothing Algorithm for Solving Large Highly Differential Equations from Quantum Chemistry. ZIB-Report TR-94-04 PDF



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1993

Christof Schütte A quasiresonant smoothing algorithm for the fast analysis of selective vibrational excitation. Appeared in: Impact Comp. Sc. Eng. 5, pp. 176-200 (1993), PDF (Preprint)



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Christof Schütte, Andreas Hohmann, Manfred Dinand Numerical Simulation of Relaxation Oscillations of Waveguide-Lasers. Has been included in: Dinand, M.; Schütte, C.: Theoretical Modelling of Relaxation Oscillations in Er-doped Waveguide-Lasers. J. Lightw. Tech. 13, 1995, PDF (Preprint)



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1992

Christof Schütte, Michael Wulkow Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of RamanSpectroscopy. ZIB-Report SC-92-07 PDF


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