M. Meuwly

activity

20122023

most citedPhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges

1.1k citations · 2.2k across the 58 of their papers we have counts for

collaborators

Showing 2020Show all

13 papers · 1 filter

physics.chem-ph2020

Spectroscopy, Dynamics and Hydration of S-Nitrosylated Myoglobin

Haydar Taylan Turan, Markus Meuwly

S-nitrosylation, the covalent addition of NO to the thiol side chain of cysteine, is an important post-transitional modification that can alter the function of various proteins. Th…

physics.chem-ph2020★ 3 cited

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

Uxia Rivero, Haydar Taylan Turan, Markus Meuwly +1

The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have bee…

physics.chem-ph2020

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges

Mike Devereux, Marco Pezzella, Shampa Raghunathan +1

Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barost…

physics.chem-ph2020★ 39 cited

ML Models of Vibrating H $_{2}$ CO: Comparing Reproducing Kernels, FCHL and PhysNet

Silvan Käser, Debasish Koner, Anders S. Christensen +2

Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a co…

physics.chem-ph2020

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

Marco Pezzella, Krystel El Hage, Michiel J. M. Niesen +4

The water dynamics, as characterized by the local hydrophobicity (LH), is investigated for tetrameric hemoglobin and dimeric melittin. For the T0 to R0 transition in Hb it is found…

physics.chem-ph2020★ 20 cited

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

Julian Arnold, Debasish Koner, Silvan Käser +3

Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested.…

physics.chem-ph2020★ 55 cited

Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

Debasish Koner, Markus Meuwly

Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is…

physics.chem-ph2020★ 7 cited

N $_{3}^{+}$ : Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics

Debasish Koner, Max Schwilk, Sarbani Patra +2

The fundamentals and higher vibrationally excited states for the N $_{3}^{+}$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensio…

physics.chem-ph2020★ 31 cited

Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics

D. Koner, M. S. Salehi, P. Mondal +1

Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. P…

physics.chem-ph2020★ 29 cited

Isomerization and Decomposition Reactions of Acetaldehyde Relevant to Atmospheric Processes from Dynamics Simulations on Neural Network-Based Potential Energy Surfaces

Silvan Käser, Oliver T. Unke, Markus Meuwly

Acetaldehyde (AA) isomerization (to vinylalcohol, VA) and decomposition (into either CO+CH $_{4}$ and H $_{2}$ +H $_{2}$ CCO) is studied using a fully dimensional, reactive potential energy s…

physics.chem-ph2020★ 21 cited

Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics

Debasish Koner, Raymond J. Bemish, Markus Meuwly

The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energ…

physics.chem-ph2020★ 41 cited

Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of N $_{2}$ O and Dynamics for the N+NO $\leftrightarrow$ O+N $_{2}$ and N $_{2}$ +O $\to$ 2N+O Reactions

Debasish Koner, Juan Carlos San Vicente Veliz, Raymond J. Bemish +1

Accurate potential energy surfaces (PESs) have been determined for the $^{3}$ A $^{'}$ and $^{3}$ A $^{''}$ states of N $_{2}$ O using electronic structure calculations at the multireference configu…

physics.chem-ph2020★ 15 cited

Thermal Activation of Methane by MgO $^{+}$ : Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling

Brendan C. Sweeny, Hanqing Pan, Asmaa Kassem +8

The kinetics of MgO $^{+}$ + CH $_{4}$ was studied experimentally using the variable ion source, temperature adjustable selected ion flow tube (VISTA-SIFT) apparatus from 300 $-$ 600 K a…

Spectroscopy, Dynamics and Hydration of S-Nitrosylated Myoglobin

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

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges

ML Models of Vibrating H2​CO: Comparing Reproducing Kernels, FCHL and PhysNet

Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin

Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions

Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone

N3+​: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics

Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics

Isomerization and Decomposition Reactions of Acetaldehyde Relevant to Atmospheric Processes from Dynamics Simulations on Neural Network-Based Potential Energy Surfaces

Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics

Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of N2​O and Dynamics for the N+NO↔O+N2​ and N2​+O→2N+O Reactions

Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling

ML Models of Vibrating H $_{2}$ CO: Comparing Reproducing Kernels, FCHL and PhysNet

N $_{3}^{+}$ : Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics

Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of N $_{2}$ O and Dynamics for the N+NO $\leftrightarrow$ O+N $_{2}$ and N $_{2}$ +O $\to$ 2N+O Reactions

Thermal Activation of Methane by MgO $^{+}$ : Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling