Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
Heyden, Matthias, Sun, Jian, Funkner, Stefan, Mathias, Gerald, Forbert, Harald, Havenith, Martina, Marx, Dominik, Klein, Michael L.
Published in Proceedings of the National Academy of Sciences - PNAS (06.07.2010)
Published in Proceedings of the National Academy of Sciences - PNAS (06.07.2010)
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Journal Article
Structures and spectral signatures of protonated water networks in bacteriorhodopsin
Mathias, Gerald, Marx, Dominik
Published in Proceedings of the National Academy of Sciences - PNAS (24.04.2007)
Published in Proceedings of the National Academy of Sciences - PNAS (24.04.2007)
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Journal Article
DFT/MM Description of Flavin IR Spectra in BLUF Domains
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (29.09.2011)
Published in The journal of physical chemistry. B (29.09.2011)
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Journal Article
Efficiency of exchange schemes in replica exchange
Lingenheil, Martin, Denschlag, Robert, Mathias, Gerald, Tavan, Paul
Published in Chemical physics letters (17.08.2009)
Published in Chemical physics letters (17.08.2009)
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Journal Article
IR Spectra of Flavins in Solution: DFT/MM Description of Redox Effects
Rieff, Benjamin, Bauer, Sebastian, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. B (10.03.2011)
Published in The journal of physical chemistry. B (10.03.2011)
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Journal Article
Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation
Nonella, Marco, Mathias, Gerald, Tavan, Paul
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2003)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.10.2003)
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Journal Article
Potential Proton-Release Channels in Bacteriorhodopsin
Chaumont, Alain, Baer, Marcel, Mathias, Gerald, Marx, Dominik
Published in Chemphyschem (22.12.2008)
Published in Chemphyschem (22.12.2008)
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Journal Article
Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin
Baer, Marcel, Mathias, Gerald, Kuo, I‐Feng W., Tobias, Douglas J., Mundy, Christopher J., Marx, Dominik
Published in Chemphyschem (22.12.2008)
Published in Chemphyschem (22.12.2008)
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Journal Article
Structures and Vibrational Frequencies of the Quinones in Rb. sphaeroides Derived by a Combined Density Functional/Molecular Mechanics Approach
Nonella, Marco, Mathias, Gerald, Eichinger, Markus, Tavan, Paul
Published in The journal of physical chemistry. B (09.01.2003)
Published in The journal of physical chemistry. B (09.01.2003)
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Journal Article
Continuous Tempering Molecular Dynamics: A Deterministic Approach to Simulated Tempering
Lenner, Nicolas, Mathias, Gerald
Published in Journal of chemical theory and computation (09.02.2016)
Published in Journal of chemical theory and computation (09.02.2016)
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Journal Article
Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers
Klöffel, Tobias, Mathias, Gerald, Meyer, Bernd
Published in Computer physics communications (01.03.2021)
Published in Computer physics communications (01.03.2021)
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Journal Article
Theoretical Messenger Spectroscopy of Microsolvated Hydronium and Zundel Cations
Baer, Marcel, Marx, Dominik, Mathias, Gerald
Published in Angewandte Chemie (International ed.) (24.09.2010)
Published in Angewandte Chemie (International ed.) (24.09.2010)
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Journal Article
Deactivation of Rhodopsin in the Transition from the Signaling State Meta II to Meta III Involves a Thermal Isomerization of the Retinal Chromophore CN Double Bond
Vogel, Reiner, Siebert, Friedrich, Mathias, Gerald, Tavan, Paul, Fan, Guibao, Sheves, Mordechai
Published in Biochemistry (Easton) (01.08.2003)
Published in Biochemistry (Easton) (01.08.2003)
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Journal Article
Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
Mathias, Gerald, Baer, Marcel D
Published in Journal of chemical theory and computation (12.07.2011)
Published in Journal of chemical theory and computation (12.07.2011)
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Journal Article
Electrostatics of proteins in dielectric solvent continua. II. Hamiltonian reaction field dynamics
Bauer, Sebastian, Tavan, Paul, Mathias, Gerald
Published in The Journal of chemical physics (14.03.2014)
Published in The Journal of chemical physics (14.03.2014)
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Journal Article