| 1. | 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}
}
|
| 2. | 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}
}
|
| 3. | 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}
}
|
