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Akademický článek

Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson’s Catalyst Case

Autor: Ruben Staub, Philippe Gantzer, Yu Harabuchi, Satoshi Maeda, Alexandre Varnek

Publikováno v: Molecules, Vol 28, Iss 11, p 4477 (2023)

Ab initio kinetic studies are important to understand and design novel chemical reactions. While the Artificial Force Induced Reaction (AFIR) method provides a convenient and efficient framework for kinetic studies, accurate explorations of reaction

Externí odkaz: https://doaj.org/article/3d0a88e2e9554ad2a342df7c830a4bfd

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Challenges for Kinetics Predictions via Neural Network Potentials: A Wilkinson’s Catalyst Case

Autor: Varnek, Ruben Staub, Philippe Gantzer, Yu Harabuchi, Satoshi Maeda, Alexandre

Publikováno v: Molecules; Volume 28; Issue 11; Pages: 4477

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=multidiscipl::f09adc9e135a877f921e5c167e7a26cb

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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

Autor: Kamila Kaźmierczak, Ruben Staub, Carine Michel, Noémie Perret, Paul Clabaut, Stephan N. Steinmann

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩
Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩

fff; International audience; Identifying the structure of the most active site is essential to improve the performance of supported metal catalysts. For structure-sensitive reactions, in silico design cannot be easily achieved combining the scaling r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::985f3e4a692fd1de4e1cf0a269ffe77f
https://doi.org/10.1021/acs.jpcc.1c01746

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Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Autor: Ruben Staub, Stephan N. Steinmann

Model Hamiltonians based on the so-called cluster expansion (CE), which consist of a linear fit of parameters corresponding to geometric patterns, provide an efficient and rigorous means to quickly evaluate the energy of diverse arrangements of adsor

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0c109cb4d02c3adc336ecf05a6e1ceca
https://doi.org/10.26434/chemrxiv-2021-6v4n0

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DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

Autor: Sarah Blanck, Ruben Staub, Sophie Loehle, Stephan N. Steinmann, Carles Martí, Carine Michel

Publikováno v: Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling, American Chemical Society, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩
Journal of Chemical Information and Modeling, 2021, 61 (7), pp.3386-3396. ⟨10.1021/acs.jcim.1c00256⟩

We present the open-source python package DockOnSurf which automates the generation and optimization of low-energy adsorption configurations of molecules on extended surfaces and nanoparticles. DockOnSurf is especially geared towards handling polyfun

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1f4c6f2470d9709c33d2c2656c6b5103
https://hal.archives-ouvertes.fr/hal-03377107

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Efficient recursive least squares solver for rank-deficient matrices

Autor: Ruben Staub, Stephan N. Steinmann

Publikováno v: Applied Mathematics and Computation
Applied Mathematics and Computation, Elsevier, 2021, 399, pp.125996. ⟨10.1016/j.amc.2021.125996⟩
Applied Mathematics and Computation, 2021, 399, pp.125996. ⟨10.1016/j.amc.2021.125996⟩

International audience; Updating a linear least squares solution can be critical for near real-time signalprocessing applications. The Greville algorithm proposes a simple formula for updating the pseudoinverse of a matrix A ∈ R n×m with rank r. I

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8080d614bb095706b1f92b0dcb286ee2

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Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by Block Localized Wave Functions

Autor: Ruben Staub, Marcella Iannuzzi, Stephan N. Steinmann, Rustam Z. Khaliullin

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 15 (1), pp.265-275. ⟨10.1021/acs.jctc.8b00957⟩
Journal of Chemical Theory and Computation, 2018, 15 (1), pp.265-275. ⟨10.1021/acs.jctc.8b00957⟩

International audience; The energy decomposition analysis based on block localized wave functions (BLW-EDA) allows to gain physical insight into the nature of chemical bonding, decomposing the interaction energy in (1) a "frozen" term, accounting for

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::234e6df9daadbadeddbb71f15d39ffaf
https://hal.archives-ouvertes.fr/hal-02077899

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Parameter-free coordination numbers for solutions and interfaces

Autor: Stephan N. Steinmann, Ruben Staub

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (2), pp.024124. ⟨10.1063/1.5135696⟩
Journal of Chemical Physics, 2020, 152 (2), pp.024124. ⟨10.1063/1.5135696⟩

International audience; Coordination numbers are among the central quantities to describe the local environment of atoms and are thus used in various applications such as structure analysis, fingerprints and parameters. Yet, there is no consensus reg

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c25483203ef1ac2204333d703c71dee7
https://doi.org/10.1063/1.5135696

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