2020
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| 1. | U. Rivero; H. T. Turan; M. Meuwly; S. Willitsch Reactive Atomistic Simulations of Diels-Alder-Type Reactions: Conformational and Dynamic Effects in the Polar Cycloaddition of 2,3-Dibromobutadiene Radical Ions with Maleic Anhydride Journal Article In: Mol. Phys., vol. 119, pp. e182852, 2020. @article{MM.rivero.mp:2020,
title = {Reactive Atomistic Simulations of Diels-Alder-Type Reactions: Conformational and Dynamic Effects in the Polar Cycloaddition of 2,3-Dibromobutadiene Radical Ions with Maleic Anhydride},
author = {U. Rivero and H. T. Turan and M. Meuwly and S. Willitsch},
year = {2020},
date = {2020-10-30},
urldate = {2020-10-30},
journal = {Mol. Phys.},
volume = {119},
pages = {e182852},
keywords = {Atomistic Simulations, diels-alder},
pubstate = {published},
tppubtype = {article}
}
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2018
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| 2. | M. Schmid; A. K. Das; C. Landis; M. Meuwly Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions Journal Article In: J. Chem. Theo. Comp., vol. 14, pp. 3565-3578, 2018. @article{MM.valbond:2018,
title = {Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions},
author = {M. Schmid and A. K. Das and C. Landis and M. Meuwly},
year = {2018},
date = {2018-01-01},
journal = {J. Chem. Theo. Comp.},
volume = {14},
pages = {3565-3578},
keywords = {Atomistic Simulations, Hypervalent Molecules, Metal Complexes, VALBOND},
pubstate = {published},
tppubtype = {article}
}
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2015
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| 3. | J. C. Castro-Palacio; R. J. Bemish; M. Meuwly Equilibrium Rate Coefficients from Atomistic Simulations: the O(3P) + NO(2Π) -> O2(Σ-g ) + O(4S) Reaction at Temperatures Relevant to the Hypersonic Flight Regime Journal Article In: J. Chem. Phys., vol. 142, pp. 091104, 2015. @article{MM.castropalacio.jcp:2015,
title = {Equilibrium Rate Coefficients from Atomistic Simulations: the O(3P) + NO(2Π) -> O2(Σ-g ) + O(4S) Reaction at Temperatures Relevant to the Hypersonic Flight Regime},
author = {J. C. Castro-Palacio and R. J. Bemish and M. Meuwly},
year = {2015},
date = {2015-01-01},
journal = {J. Chem. Phys.},
volume = {142},
pages = {091104},
keywords = {Atomistic Simulations, Hypersonics},
pubstate = {published},
tppubtype = {article}
}
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| 4. | P. A. Cazade; G. Berezovska; M. Meuwly Coupled Protein-Ligand Dynamics in Truncated Hemoglobin N from Atomistic Simulations and Transition Networks Journal Article In: BBA - General Subjects, vol. 1850, pp. 996-1005, 2015. @article{MM.cazade.bba:2015,
title = {Coupled Protein-Ligand Dynamics in Truncated Hemoglobin N from Atomistic Simulations and Transition Networks},
author = {P. A. Cazade and G. Berezovska and M. Meuwly},
year = {2015},
date = {2015-01-01},
journal = {BBA - General Subjects},
volume = {1850},
pages = {996-1005},
keywords = {Atomistic Simulations, Protein Dynamics, Transition Networks, truncated Hemoglobin},
pubstate = {published},
tppubtype = {article}
}
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2014
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| 5. | M. Meuwly Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes Journal Article In: Chimia, vol. 68, pp. 592-595, 2014. @article{MM.meuwly.c:2014,
title = {Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes},
author = {M. Meuwly},
year = {2014},
date = {2014-01-01},
journal = {Chimia},
volume = {68},
pages = {592-595},
keywords = {Atomistic Simulations},
pubstate = {published},
tppubtype = {article}
}
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2013
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| 6. | T. Bereau; C. Kramer; F. W. Monnard; E. S. Nogueira; T. R. Ward; M. Meuwly Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations Journal Article In: J. Phys. Chem. B, vol. 117, pp. 5460, 2013. @article{MM.bereau.jpcb:2013,
title = {Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations},
author = {T. Bereau and C. Kramer and F. W. Monnard and E. S. Nogueira and T. R. Ward and M. Meuwly},
year = {2013},
date = {2013-01-01},
journal = {J. Phys. Chem. B},
volume = {117},
pages = {5460},
keywords = {Atomistic Simulations, Condensed Phase Simulations, Multipole Electrostatics},
pubstate = {published},
tppubtype = {article}
}
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2012
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| 7. | P. A. Cazade; J. Huang; J. Yosa-Reyes; J. J. Szymczak; M. Meuwly Atomistic Simulations of Reactive Processes in the Gas- and Condensed-Phase Journal Article In: Int. Rev. Phys. Chem., vol. 31, pp. 235, 2012. @article{MM.cazade.irpc:2012,
title = {Atomistic Simulations of Reactive Processes in the Gas- and Condensed-Phase},
author = {P. A. Cazade and J. Huang and J. Yosa-Reyes and J. J. Szymczak and M. Meuwly},
year = {2012},
date = {2012-01-01},
journal = {Int. Rev. Phys. Chem.},
volume = {31},
pages = {235},
keywords = {Atomistic Simulations, Condensed Phase Simulations, Gas Phase Simulations},
pubstate = {published},
tppubtype = {article}
}
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2010
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| 8. | S. Mishra; M. Meuwly Atomistic Simulation of NO Dioxygenation in Group I Truncated Hemoglobin Journal Article In: J. Am. Chem. Soc., vol. 132, pp. 2968, 2010. @article{MM.mishra.jacs:2010,
title = {Atomistic Simulation of NO Dioxygenation in Group I Truncated Hemoglobin},
author = {S. Mishra and M. Meuwly},
year = {2010},
date = {2010-01-01},
journal = {J. Am. Chem. Soc.},
volume = {132},
pages = {2968},
keywords = {Atomistic Simulations, NO Dioxygenation, truncated Hemoglobin},
pubstate = {published},
tppubtype = {article}
}
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