@inproceedings{SchuetteNettesheim1999, author = {Sch{\"u}tte, Christof and Nettesheim, Peter}, title = {Nonadiabatic Effects in Quantum-Classical Molecular Dynamics}, booktitle = {Scientific Computing in Chemical Engineering II}, editor = {Keil, F. and Mackens, W. and Voss, H. and Werther, J.}, publisher = {Springer}, pages = {42 -- 56}, year = {1999}, language = {en} } @inproceedings{NettesheimSchuette1999, author = {Nettesheim, Peter and Sch{\"u}tte, Christof}, title = {Numerical Integrators for Quantum-Classical Molecular Dynamics}, volume = {4}, booktitle = {Computational Molecular Dynamics}, editor = {Deuflhard, Peter and Hermans, J. and Leimkuhler, Benedict and Marks, A. and Reich, Sebastian and Skeel, R.}, publisher = {Springer}, pages = {396 -- 411}, year = {1999}, language = {en} } @article{BornemannSchuette1999, author = {Bornemann, Folkmar A. and Sch{\"u}tte, Christof}, title = {On the Singular Limit of the Quantum-Classical Molecular Dynamics Model}, volume = {59}, journal = {J. Appl. Math.}, number = {4}, doi = {10.1137/S0036139997318834}, pages = {1208 -- 1224}, year = {1999}, language = {en} } @phdthesis{Schuette1999, author = {Sch{\"u}tte, Christof}, title = {Partial Wigner transforms and the quantum-classical Liouville equation}, year = {1999}, language = {en} } @article{FischerCordesSchuette1998, author = {Fischer, Alexander and Cordes, Frank and Sch{\"u}tte, Christof}, title = {Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble}, volume = {19}, journal = {J. Comp. Chem.}, number = {15}, doi = {10.1002/(SICI)1096-987X(19981130)19:15<1689::AID-JCC2>3.0.CO;2-J}, pages = {1689 -- 1697}, year = {1998}, language = {en} } @article{BornemannSchuette1998, author = {Bornemann, Folkmar A. and Sch{\"u}tte, Christof}, title = {A mathematical investigation of the Car-Parrinello Method}, volume = {78}, journal = {Num. Math.}, number = {3}, doi = {10.1007/s002110050316}, pages = {359 -- 376}, year = {1998}, language = {en} } @article{SchuetteBornemann1997, author = {Sch{\"u}tte, Christof and Bornemann, Folkmar A.}, title = {Homogenization Approach to Smoothed Molecular Dynamics}, volume = {30}, journal = {Nonlinear Analysis}, number = {3}, doi = {10.1016/S0362-546X(97)00216-2}, pages = {1805 -- 1814}, year = {1997}, language = {en} } @article{BornemannSchuette1997, author = {Bornemann, Folkmar A. and Sch{\"u}tte, Christof}, title = {Homogenization of Hamiltonian Systems with a Strong Constraining Potential}, volume = {102}, journal = {Physica D}, number = {1-2}, doi = {10.1016/S0167-2789(96)00245-X}, pages = {57 -- 77}, year = {1997}, language = {en} } @article{NettesheimHuisingaSchuette1996, author = {Nettesheim, Peter and Huisinga, Wilhelm and Sch{\"u}tte, Christof}, title = {Chebyshev-Approximation for Wavepacket-Dynamics}, journal = {preprint}, year = {1996}, language = {en} } @article{NettesheimBornemannSchmidtetal.1996, author = {Nettesheim, Peter and Bornemann, Folkmar A. and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics}, volume = {256}, journal = {Chem. Phys. Lett.}, number = {6}, doi = {10.1016/0009-2614(96)00471-X}, pages = {581 -- 588}, year = {1996}, language = {en} } @article{HuisingaMeynSchuette2004, author = {Huisinga, Wilhelm and Meyn, S. and Sch{\"u}tte, Christof}, title = {Phase Transitions and Metastability in Markovian and Molecular Systems}, volume = {14}, journal = {Ann. Appl. Prob.}, number = {1}, doi = {10.1214/aoap/1075828057}, pages = {419 -- 458}, year = {2004}, language = {en} } @inproceedings{SchuetteHuisinga2003, author = {Sch{\"u}tte, Christof and Huisinga, Wilhelm}, title = {Biomolecular Conformations can be Identified as Metastable Sets of Molecular Dynamics}, volume = {X}, booktitle = {Special Volume}, editor = {Ciarlet, P. and Le Bris, Claude}, publisher = {Elsevier}, pages = {699 -- 744}, year = {2003}, language = {en} } @article{HuisingaSchuetteStuart2003, author = {Huisinga, Wilhelm and Sch{\"u}tte, Christof and Stuart, Andrew}, title = {Extracting Macroscopic Stochastic Dynamics}, volume = {56}, journal = {Comm. Pure Appl. Math.}, number = {2}, doi = {10.1002/cpa.10057}, pages = {234 -- 269}, year = {2003}, language = {en} } @inproceedings{SchuetteHuisingaMeyn2003, author = {Sch{\"u}tte, Christof and Huisinga, Wilhelm and Meyn, S.}, title = {Metastability of Diffusion Processes}, volume = {110}, booktitle = {Nonlinear Stochastic Dynamics}, editor = {Namachchivaya, N. and Lin, Y.}, publisher = {Springer}, pages = {71 -- 81}, year = {2003}, language = {en} } @inproceedings{FischerSchuetteDeuflhardetal.2002, author = {Fischer, Alexander and Sch{\"u}tte, Christof and Deuflhard, Peter and Cordes, Frank}, title = {Hierarchical Uncoupling-Coupling of Metastable Conformations}, volume = {24}, booktitle = {Computational Methods for Macromolecules}, editor = {Schlick, T. and Gan, H.}, publisher = {Springer}, pages = {235 -- 259}, year = {2002}, language = {en} } @article{HorenkoSchmidtSchuette2002, author = {Horenko, Illia and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions}, volume = {117}, journal = {J. Chem. Phys.}, number = {10}, doi = {10.1063/1.1498467}, pages = {4643 -- 4650}, year = {2002}, language = {en} } @article{HorenkoSalzmannSchmidtetal.2002, author = {Horenko, Illia and Salzmann, Ch. and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Quantum-Classical Liouville Approach to Molecular Dynamics}, volume = {117}, journal = {J. Chem. Phys.}, number = {24}, doi = {10.1063/1.1522712}, pages = {11075 -- 11088}, year = {2002}, language = {en} } @article{HorenkoSchmidtSchuette2001, author = {Horenko, Illia and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {A Theoretical Model for Molecules Interacting with Intense Laser Pulses}, volume = {115}, journal = {J. Chem. Phys.}, number = {13}, doi = {10.1063/1.1398577}, pages = {5733 -- 5743}, year = {2001}, language = {en} } @inproceedings{SchuetteHuisingaDeuflhard2001, author = {Sch{\"u}tte, Christof and Huisinga, Wilhelm and Deuflhard, Peter}, title = {Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems}, booktitle = {Ergodic Theory, Analysis, and Efficient Simulation of Dynamical Systems}, editor = {Fiedler, B.}, publisher = {Springer}, pages = {191 -- 223}, year = {2001}, language = {en} } @inproceedings{SchuetteHuisinga2000, author = {Sch{\"u}tte, Christof and Huisinga, Wilhelm}, title = {Biomolecular Conformations as Metastable Sets of Markov Chains}, booktitle = {Proceedings of the 38th Annual Allerton Conference on Communication, Control, and Computing, Monticello, Illinoins/USA}, editor = {Sreenivas, R. and Jones, D.}, publisher = {University of Illinois at Urbana-Champaign}, pages = {1106 -- 1115}, year = {2000}, language = {en} }