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Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions Through Nanopores in Graphene and Hexagonal Boron Nitride Membranes.
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- ChemPhysChem, 2024, v. 25, n. 17, p. 1, doi. 10.1002/cphc.202400318
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Processes during the Hypergolic Ignition between Monomethylhydrazine (MMH) and Dinitrogen Tetroxide (N2O4) in Rocket Engines.
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- Propellants, Explosives, Pyrotechnics, 2005, v. 30, n. 1, p. 44, doi. 10.1002/prep.200400084
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CPMD Simulation of a Bimolecular Chemical Reaction: Nucleophilic Attack of a Disulfide Bond under Mechanical Stress.
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- Chemistry - A European Journal, 2012, v. 18, n. 51, p. 16332, doi. 10.1002/chem.201202065
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Electrolysis of Water in the Diffusion Layer: First-Principles Molecular Dynamics Simulation.
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- Chemistry - A European Journal, 2012, v. 18, n. 1, p. 277, doi. 10.1002/chem.201002094
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Corrigendum: Disulfide Bond Cleavage: A Redox Reaction Without Electron Transfer.
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- Chemistry - A European Journal, 2011, v. 17, n. 48, p. 13380, doi. 10.1002/chem.201103124
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Car-Parrinello Molecular Dynamics Study of the Thermal Decomposition of Sodium Fulminate.
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- Chemistry - A European Journal, 2010, v. 16, n. 27, p. 8041, doi. 10.1002/chem.200903076
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Disulfide Bond Cleavage: A Redox Reaction Without Electron Transfer.
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- Chemistry - A European Journal, 2010, v. 16, n. 17, p. 5097, doi. 10.1002/chem.200902831
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Mechanism of Electrocyclic Ring-Opening of Diphenyloxirane: 40 Years after Woodward and Hoffmann.
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- Chemistry - A European Journal, 2009, v. 15, n. 41, p. 10825, doi. 10.1002/chem.200901152
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Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Amino Acids and Peptides.
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- Molecules, 2020, v. 25, n. 22, p. 5415, doi. 10.3390/molecules25225415
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Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia.
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- Hydrogen, 2023, v. 4, n. 2, p. 287, doi. 10.3390/hydrogen4020020
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Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion.
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- Hydrogen, 2023, v. 4, n. 1, p. 11, doi. 10.3390/hydrogen4010002
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Die ultraschnelle Kaltreaktion im Treibstoffgemisch Monomethylhydrazin/Distickstofftetroxid: CPMD-SimulationWir danken der Deutschen Forschungsgemeinschaft für finanzielle Unterstützung und dem Leibniz-Rechenzentrum München (HLRB...
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- Angewandte Chemie, 2004, v. 116, n. 35, p. 4686, doi. 10.1002/ange.200454093
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Chemische Reaktionen on the fly.
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- Angewandte Chemie, 2003, v. 115, n. 14, p. 1607, doi. 10.1002/ange.200201605
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Anionic Thia‐Fries Rearrangement at Ferrocene: A Computational and Experimental Study.
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- Helvetica Chimica Acta, 2021, v. 104, n. 4, p. 1, doi. 10.1002/hlca.202100025
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Deterministic quantum mechanics: The role of the Maxwell–Boltzmann distribution.
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- International Journal of Quantum Chemistry, 2021, v. 121, n. 7, p. 1, doi. 10.1002/qua.26555
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Ammonia, water, and hydrogen: Can nuclear motion be described classically?
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- International Journal of Quantum Chemistry, 2020, v. 120, n. 7, p. 1, doi. 10.1002/qua.26142
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Validating additive correction schemes against gradient‐based extrapolations.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 16, p. N.PAG, doi. 10.1002/qua.25953
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The tardy dance of molecular orbitals.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25718
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On the dynamics of H<sub>2</sub> adsorption on the Pt(111) surface.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 17, p. n/a, doi. 10.1002/qua.25407
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A single-molecule reaction cascade: First-principles molecular dynamics simulation.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 16, p. n/a, doi. 10.1002/qua.25395
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Mechanisch induzierte Chemie: neue Perspektiven auf der Nanometerskala87. Internationale Bunsen-Diskussionstagung vom 3. bis 6. Oktober in Tutzing.
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- Angewandte Chemie, 2006, v. 118, n. 6, p. 866, doi. 10.1002/ange.200504567
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Classical nuclear motion: Does it fail to explain reactions and spectra in certain cases?
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- International Journal of Quantum Chemistry, 2022, v. 122, n. 12, p. 1, doi. 10.1002/qua.26902
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Constrained Chemical Dynamics of CO Dissociation/Hydrogenation on Rh Surfaces.
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- Chemistry - A European Journal, 2018, v. 24, n. 28, p. 7188, doi. 10.1002/chem.201705867
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Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster.
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- Molecules, 2023, v. 28, n. 18, p. 6454, doi. 10.3390/molecules28186454
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Mechanostereochemistry: Breaking the rules.
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- Nature Chemistry, 2009, v. 1, n. 4, p. 264, doi. 10.1038/nchem.266
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Single-molecule mechanics: Breaking bonds at a stretch.
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- Nature Chemistry, 2009, v. 1, n. 3, p. 180, doi. 10.1038/nchem.225
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The First Reaction Steps of Lithium-Mediated Ammonia Synthesis: Ab Initio Simulation.
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- Nitrogen (2504-3129), 2022, v. 3, n. 3, p. 404, doi. 10.3390/nitrogen3030026
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First‐Principles Simulation of Highly Reactive Systems: Immediacy on a Femtosecond Time Scale.
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- ChemistrySelect, 2020, v. 5, n. 17, p. 5109, doi. 10.1002/slct.202000574
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Classical Motion of the Nuclei in a Molecule: A Concept Without Alternatives.
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- ChemistrySelect, 2020, v. 5, n. 6, p. 1872, doi. 10.1002/slct.202000066
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Modelling Vibrational Dissociation of [H<sub>2</sub>-HCO]<sup>+</sup>.
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- ChemistrySelect, 2019, v. 4, n. 33, p. 9794, doi. 10.1002/slct.201902216
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Ab‐Initio Molecular Dynamics Simulation of the Electrolysis of Waste Water.
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- ChemistrySelect, 2019, v. 4, n. 14, p. 4376, doi. 10.1002/slct.201900500
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Carbon Monoxide Playing Ping Pong with a Proton: The Movie.
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- ChemistrySelect, 2019, v. 4, n. 3, p. 868, doi. 10.1002/slct.201803630
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Ab-Initio Molecular Dynamics Simulation of Condensed-Phase Reactivity: The Electrolysis of Ammonia and Ethanimine in Aquatic Carbon Dioxide Solutions.
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- Energies (19961073), 2021, v. 14, n. 20, p. 6510, doi. 10.3390/en14206510
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Ab-Initio Molecular Dynamics Simulation of the Electrolysis of Nucleobases.
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- Energies (19961073), 2021, v. 14, n. 16, p. 5021, doi. 10.3390/en14165021
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Mechanically Induced Chemistry: New Perspectives on the Nanoscale87th International Bunsen Discussion Meeting, October 3–6, 2005, Tutzing (Germany).
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- Angewandte Chemie International Edition, 2006, v. 45, n. 6, p. 852, doi. 10.1002/anie.200504567
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Ultrafast Cold Reactions in the Bipropellant Monomethylhydrazine/Nitrogen Tetroxide: CPMD SimulationsWe gratefully acknowledge the Deutsche Forschungsgemeinschaft for financial funding and the Leibniz-Rechenzentrum München (HLRB project h0621) for computational resources.
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- Angewandte Chemie International Edition, 2004, v. 43, n. 35, p. 4586, doi. 10.1002/anie.200454093
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Chemical Reactions On the Fly.
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- Angewandte Chemie International Edition, 2003, v. 42, n. 14, p. 1569, doi. 10.1002/anie.200201605
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The Influence of Excess Ammonia on the Mechanism of the Reaction of Boron Trichloride with Ammonia-An Ab Initio Molecular Dynamics Study.
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- Angewandte Chemie International Edition, 2001, v. 40, n. 19, p. 3683, doi. 10.1002/1521-3773(20011001)40:19<3683::AID-ANIE3683>3.0.CO;2-Q
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Conservation of Orbital Symmetry can be Circumvented in Mechanically Induced Reactions.
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- ChemPhysChem, 2010, v. 11, n. 15, p. 3339, doi. 10.1002/cphc.201000460
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The Formation of DNA Photodamage: The Role of Exciton Localization.
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- ChemPhysChem, 2010, v. 11, n. 9, p. 2011, doi. 10.1002/cphc.201000081
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Origins of Material Failure in Siloxane Elastomers from First Principles.
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- ChemPhysChem, 2009, v. 10, n. 1, p. 119, doi. 10.1002/cphc.200800094
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First-Principles Simulation of the Photoreaction of a Capped Azobenzene: The Rotational Pathway is Feasible.
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- ChemPhysChem, 2006, v. 7, n. 7, p. 1455, doi. 10.1002/cphc.200600080
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Light-Driven Unidirectional Rotation in a Molecule: ROKS SimulationROKS: Restricted Open-Shell Kohn–Sham.
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- ChemPhysChem, 2005, v. 6, n. 9, p. 1943, doi. 10.1002/cphc.200400529
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- Article
QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water ( QM=quantum mechanical, MM=molecular mechanical.).
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- ChemPhysChem, 2003, v. 4, n. 11, p. 1177, doi. 10.1002/cphc.200300650
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Cover Picture: QM/MM Car-Parrinello Molecular Dynamics Study of the Solvent Effects on the Ground State and on the First Excited Singlet State of Acetone in Water (ChemPhysChem 11/2003).
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- ChemPhysChem, 2003, v. 4, n. 11, p. 1141, doi. 10.1002/cphc.200390112
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