2022
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| 1. | S. Käser; M. Meuwly Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer Journal Article In: PCCP, vol. 24, pp. 5269, 2022. @article{MM.kaeser.pccp:2022,
title = {Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer},
author = {S. Käser and M. Meuwly},
year = {2022},
date = {2022-01-01},
urldate = {2022-01-01},
journal = {PCCP},
volume = {24},
pages = {5269},
keywords = {Dissociation Energies, Formic Acid Dimer, potential energy surfaces, Vibrational Dynamics},
pubstate = {published},
tppubtype = {article}
}
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2020
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| 2. | D. Koner; M. Meuwly Potential Energy Surfaces for Polyatomic Molecules from Energies and Gradients Using Reproducing Kernel Hilbert Space Interpolation Journal Article In: J. Chem. Theo. Comput., vol. 16, pp. 5474–5484, 2020. @article{MM.koner.jctc:2020,
title = {Potential Energy Surfaces for Polyatomic Molecules from Energies and Gradients Using Reproducing Kernel Hilbert Space Interpolation},
author = {D. Koner and M. Meuwly},
year = {2020},
date = {2020-01-01},
journal = {J. Chem. Theo. Comput.},
volume = {16},
pages = {5474–5484},
keywords = {machine learning, potential energy surfaces, reproducing kernel, RKHS},
pubstate = {published},
tppubtype = {article}
}
|
| 3. | O. T. Unke; D. Koner; S. Patra; S. Käser; M. Meuwly High-Dimensional Potential Energy Surfaces for Molecular Simulations Journal Article In: Mach. Learn. Sci. Tech., vol. 1, pp. 013001, 2020. @article{MM.unke.mlst:2020,
title = {High-Dimensional Potential Energy Surfaces for Molecular Simulations},
author = {O. T. Unke and D. Koner and S. Patra and S. Käser and M. Meuwly},
year = {2020},
date = {2020-01-01},
journal = {Mach. Learn. Sci. Tech.},
volume = {1},
pages = {013001},
keywords = {machine learning, Molecular Simulation, Molecular Simulations, potential energy surfaces},
pubstate = {published},
tppubtype = {article}
}
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2019
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| 4. | D. Koner; J. C. San Vicente Veliz; A. van der Avoird; M. Meuwly Near Dissociation States for H2+He on MRCI and FCI Potential Energy Surfaces Journal Article In: PCCP, vol. 21, pp. 24976-24983, 2019. @article{MM.koner.pccp:2019,
title = {Near Dissociation States for H2+He on MRCI and FCI Potential Energy Surfaces},
author = {D. Koner and J. C. San Vicente Veliz and A. van der Avoird and M. Meuwly},
year = {2019},
date = {2019-01-01},
journal = {PCCP},
volume = {21},
pages = {24976-24983},
keywords = {potential energy surfaces},
pubstate = {published},
tppubtype = {article}
}
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2017
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| 5. | O. T. Unke; M. Meuwly Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces Journal Article In: J. Chem. Inf. Model, vol. 57, pp. 1923-1931, 2017. @article{MM.kernel:2017,
title = {Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces},
author = {O. T. Unke and M. Meuwly},
year = {2017},
date = {2017-01-01},
journal = {J. Chem. Inf. Model},
volume = {57},
pages = {1923-1931},
keywords = {potential energy surfaces, reproducing kernel},
pubstate = {published},
tppubtype = {article}
}
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2015
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| 6. | M. Soloviov; M. Meuwly Reproducing Kernel Potential Energy Surfaces in Biomolecular Simulations: Nitric Oxide Binding to Myoglobin Journal Article In: J. Chem. Phys., vol. 143, pp. 105103, 2015. @article{MM.soloviov.jcp.2015,
title = {Reproducing Kernel Potential Energy Surfaces in Biomolecular Simulations: Nitric Oxide Binding to Myoglobin},
author = {M. Soloviov and M. Meuwly},
year = {2015},
date = {2015-01-01},
journal = {J. Chem. Phys.},
volume = {143},
pages = {105103},
keywords = {Biomolecular Simulations, Myoglobin, Nitric Oxide, potential energy surfaces, reproducing kernel},
pubstate = {published},
tppubtype = {article}
}
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