Markus Meuwly

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 84

Top Topics

Molecular Dynamics

Electron Transfer

Machine Learning

Early Breast Cancer

Top Venues

The journal of physical chemistry. B

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Kaisheng Song, Meenu Upadhyay, Markus Meuwly
OH-Formation following vibrationally induced reaction dynamics of H 2 COO. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Silvan Käser, Markus Meuwly
Numerical Accuracy Matters: Applications of Machine Learned Potential Energy Surfaces. The journal of physical chemistry letters (2024)
Karl P Horn, Luis Itza Vazquez-Salazar, Christiane P Koch, Markus Meuwly
Improving potential energy surfaces using measured Feshbach resonance states. Science advances 10 (9) (2024)
Karl P Horn, Luis Itza Vazquez-Salazar, Christiane P Koch, Markus Meuwly
Improving potential energy surfaces using measured Feshbach resonance states. Science advances 10 (9) (2024)
Kaisheng Song, Meenu Upadhyay, Markus Meuwly
OH-Formation following vibrationally induced reaction dynamics of H 2 COO. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Michael Devereux, Eric D Boittier, Markus Meuwly
Systematic improvement of empirical energy functions in the era of machine learning. Journal of computational chemistry 45 (22) (2024)
Kaisheng Song, Meenu Upadhyay, Markus Meuwly
OH-Formation following vibrationally induced reaction dynamics of H 2 COO. Physical chemistry chemical physics : PCCP (2024)
JingChun Wang, Juan Carlos San Vicente Veliz, Markus Meuwly
High-Energy Reaction Dynamics of N 3 . The journal of physical chemistry. A (2024)
Kaisheng Song, Meenu Upadhyay, Markus Meuwly
OH-Formation following vibrationally induced reaction dynamics of H 2 COO. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer, Markus Meuwly
SCN as a local probe of protein structural dynamics. The Journal of chemical physics 161 (5) (2024)
Michael Devereux, Eric D Boittier, Markus Meuwly
Systematic improvement of empirical energy functions in the era of machine learning. Journal of computational chemistry (2024)
Silvan Käser, Markus Meuwly
Numerical Accuracy Matters: Applications of Machine Learned Potential Energy Surfaces. The journal of physical chemistry letters 15 (12) (2024)
Eric D Boittier, Kai Töpfer, Michael Devereux, Markus Meuwly
Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations. Journal of chemical theory and computation (2024)
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn- Acetaldehyde Oxide. The journal of physical chemistry letters (2023)
Kevin M Hickson, Juan Carlos San Vicente Veliz, Debasish Koner, Markus Meuwly
Low-temperature kinetics for the N + NO reaction: experiment guides the way. Physical chemistry chemical physics : PCCP (2023)
Haydar Taylan Turan, Markus Meuwly
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). The journal of physical chemistry. B (2023)
Ardita Kilaj, Silvan Käser, Jia Wang, Patrik Straňák, Max Schwilk, Lei Xu, O Anatole von Lilienfeld, Jochen Küpper, Markus Meuwly, Stefan Willitsch
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions. Physical chemistry chemical physics : PCCP (2023)
Taija L Fischer, Margarethe Bödecker, Sophie M Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A Suhm, Benjamin Schröder, Tobias Henkes, Diego M Andrada, Roman M Balabin, Haobam Kisan Singh, Himangshu Pratim Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis Itza Vazquez-Salazar, Eric D Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael F A Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A Kopp, Kai Leonhard, Ricardo A Mata
The first HyDRA challenge for computational vibrational spectroscopy. Physical chemistry chemical physics : PCCP 25 (33) (2023)
Adriana Caracciolo, Juan Carlos San Vicente Veliz, Dandan Lu, Hua Guo, Markus Meuwly, Timothy K Minton
Experimental and Theoretical Studies of Hyperthermal N + O 2 Collisions. The journal of physical chemistry. A (2023)
Haydar Taylan Turan, Markus Meuwly
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). The journal of physical chemistry. B 127 (7) (2023)
Haydar Taylan Turan, Eric Boittier, Markus Meuwly
Interaction at a distance: Xenon migration in Mb. The Journal of chemical physics 158 (12) (2023)
Silvan Käser, Markus Meuwly
Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality. The Journal of chemical physics 158 (21) (2023)
Haydar Taylan Turan, Markus Meuwly
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). The journal of physical chemistry. B 127 (7) (2023)
Seyedeh Maryam Salehi, Marco Pezzella, Adam P Willard, Markus Meuwly, Martin Karplus
Water dynamics around T 0 vs R 4 of hemoglobin from local hydrophobicity analysis. The Journal of chemical physics 158 (2) (2023)
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn- Acetaldehyde Oxide. The journal of physical chemistry letters 15 (1) (2023)
Baruch Margulis, Karl P Horn, Daniel M Reich, Meenu Upadhyay, Nitzan Kahn, Arthur Christianen, Ad van der Avoird, Gerrit C Groenenboom, Christiane P Koch, Markus Meuwly, Edvardas Narevicius
Tomography of Feshbach resonance states. Science (New York, N.Y.) 380 (6640) (2023)
Haydar Taylan Turan, Markus Meuwly
Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). The journal of physical chemistry. B 127 (7) (2023)
Kai Töpfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D Ziegler, Markus Meuwly
Molecular-level understanding of the rovibrational spectra of N 2 O in gaseous, supercritical, and liquid SF 6 and Xe. The Journal of chemical physics 158 (14) (2023)
Kaisheng Song, Silvan Käser, Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly
PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations. The Journal of chemical physics 159 (2) (2023)
Eric D Boittier, Michael Devereux, Markus Meuwly
Molecular Dynamics with Conformationally Dependent, Distributed Charges. Journal of chemical theory and computation (2022)
Kai Töpfer, Meenu Upadhyay, Markus Meuwly
Quantitative molecular simulations. Physical chemistry chemical physics : PCCP 24 (21) (2022)
Luis Itza Vazquez-Salazar, Eric D Boittier, Markus Meuwly
Uncertainty quantification for predictions of atomistic neural networks. Chemical science 13 (44) (2022)
Sugata Goswami, Juan Carlos San Vicente Veliz, Meenu Upadhyay, Raymond J Bemish, Markus Meuwly
Quantum and quasi-classical dynamics of the C( 3 P) + O 2 ( 3 Σ-g) → CO( 1 Σ + ) + O( 1 D) reaction on its electronic ground state. Physical chemistry chemical physics : PCCP 24 (38) (2022)
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, Kai Töpfer
Neural network potentials for chemistry: concepts, applications and prospects. Digital discovery 2 (1) (2022)
Silvan Käser, Jeremy O Richardson, Markus Meuwly
Transfer Learning for Affordable and High-Quality Tunneling Splittings from Instanton Calculations. Journal of chemical theory and computation 18 (11) (2022)
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly, Kai Töpfer
Neural network potentials for chemistry: concepts, applications and prospects. Digital discovery 2 (1) (2022)
Kai Töpfer, Andrea Pasti, Anuradha Das, Seyedeh Maryam Salehi, Luis Itza Vazquez-Salazar, David Rohrbach, Thomas Feurer, Peter Hamm, Markus Meuwly
Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. Journal of the American Chemical Society 144 (31) (2022)
Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer, Polydefkis Diamantis, Rolf Pfister, Peter Hamm, Ursula Röthlisberger, Markus Meuwly
Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical chemistry chemical physics : PCCP 24 (42) (2022)
Haydar Taylan Turan, Sebastian Brickel, Markus Meuwly
Solvent Effects on the Menshutkin Reaction. The journal of physical chemistry. B 126 (9) (2022)
Markus Meuwly
Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning─ Quo Vadis? The journal of physical chemistry. B 126 (11) (2022)
Rohan Pokratath, Dietger Van den Eynden, Susan Rudd Cooper, Jette Katja Mathiesen, Valérie Waser, Michael Devereux, Simon J L Billinge, Markus Meuwly, Kirsten M Ø Jensen, Jonathan De Roo
Correction to "Mechanistic Insight into the Precursor Chemistry of ZrO 2 and HfO 2 Nanocrystals, toward Size-Tunable Syntheses". JACS Au 2 (5) (2022)
Rohan Pokratath, Dietger Van den Eynden, Susan Rudd Cooper, Jette Katja Mathiesen, Valérie Waser, Michael Devereux, Simon J L Billinge, Markus Meuwly, Kirsten M Ø Jensen, Jonathan De Roo
Mechanistic Insight into the Precursor Chemistry of ZrO 2 and HfO 2 Nanocrystals; towards Size-Tunable Syntheses. JACS Au 2 (4) (2022)
Juan Carlos San Vicente Veliz, Julian Arnold, Raymond J Bemish, Markus Meuwly
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions. The journal of physical chemistry. A 126 (43) (2022)
Kai Töpfer, Silvan Käser, Markus Meuwly
Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity. Physical chemistry chemical physics : PCCP 24 (22) (2022)
Silvan Käser, Eric D Boittier, Meenu Upadhyay, Markus Meuwly
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models. Journal of chemical theory and computation 17 (6) (2021)
Markus Meuwly
Machine Learning for Chemical Reactions. Chemical reviews 121 (16) (2021)
Haydar Taylan Turan, Markus Meuwly
Spectroscopy, Dynamics, and Hydration of S-Nitrosylated Myoglobin. The journal of physical chemistry. B 125 (17) (2021)
Luis Itza Vazquez-Salazar, Eric D Boittier, Oliver T Unke, Markus Meuwly
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies. Journal of chemical theory and computation 17 (8) (2021)
Seyedeh Maryam Salehi, Markus Meuwly
Site-selective dynamics of azidolysozyme. The Journal of chemical physics 154 (16) (2021)
Silvan Käser, Markus Meuwly
Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer. Physical chemistry chemical physics : PCCP (2021)
Padmabati Mondal, Pierre-Andre Cazade, Akshaya K Das, Tristan Bereau, Markus Meuwly
Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The journal of physical chemistry. B 125 (39) (2021)
Meenu Upadhyay, Marco Pezzella, Markus Meuwly
Genesis of Polyatomic Molecules in Dark Clouds: CO2 Formation on Cold Amorphous Solid Water. The journal of physical chemistry letters 12 (29) (2021)
Silvan Käser, Debasish Koner, Anders S Christensen, O Anatole von Lilienfeld, Markus Meuwly
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet. The journal of physical chemistry. A 124 (42) (2020)
Debasish Koner, Markus Meuwly
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone. Journal of chemical theory and computation 16 (9) (2020)
Seyedeh Maryam Salehi, Debasish Koner, Markus Meuwly
Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin. The journal of physical chemistry. B 124 (52) (2020)
Debasish Koner, Raymond J Bemish, Markus Meuwly
Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. The journal of physical chemistry. A 124 (31) (2020)
Marco Pezzella, Debasish Koner, Markus Meuwly
Formation and Stabilization of Ground and Excited-State Singlet O2 upon Recombination of 3P Oxygen on Amorphous Solid Water. The journal of physical chemistry letters 11 (6) (2020)
Marco Pezzella, Krystel El Hage, Michiel J M Niesen, Sucheol Shin, Adam P Willard, Markus Meuwly, Martin Karplus
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. The journal of physical chemistry. B 124 (30) (2020)
Julian Arnold, Debasish Koner, Silvan Käser, Narendra Singh, Raymond J Bemish, Markus Meuwly
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions. The journal of physical chemistry. A 124 (35) (2020)
Michael Devereux, Marco Pezzella, Shampa Raghunathan, Markus Meuwly
Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. Journal of chemical theory and computation 16 (12) (2020)
Debasish Koner, Seyedeh Maryam Salehi, Padmabati Mondal, Markus Meuwly
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. The Journal of chemical physics 153 (1) (2020)
Debasish Koner, Juan Carlos San Vicente Veliz, Ad van der Avoird, Markus Meuwly
Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces. Physical chemistry chemical physics : PCCP 21 (45) (2019)
Zhen-Hao Xu, Markus Meuwly
Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk. The journal of physical chemistry. B 123 (46) (2019)
Krystel El Hage, Florent Hédin, Prashant Kumar Gupta, Markus Meuwly, Martin Karplus
Response to comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'. eLife 8 (2019)
Seyedeh Maryam Salehi, Debasish Koner, Markus Meuwly
Vibrational Spectroscopy of N3- in the Gas and Condensed Phase. The journal of physical chemistry. B 123 (15) (2019)
Oliver T Unke, Markus Meuwly
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of chemical theory and computation 15 (6) (2019)
Oliver T Unke, Sebastian Brickel, Markus Meuwly
Sampling reactive regions in phase space by following the minimum dynamic path. The Journal of chemical physics 150 (7) (2019)
Polydefkis Diamantis, Krystel El Hage, Markus Meuwly
Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The journal of physical chemistry. B 123 (9) (2019)
Sebastian Brickel, Markus Meuwly
Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction. The journal of physical chemistry. B 123 (2) (2019)
Krystel El Hage, Florent Hédin, Prashant K Gupta, Markus Meuwly, Martin Karplus
Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. eLife 7 (2018)
Oliver T Unke, Mike Devereux, Markus Meuwly
Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics. The Journal of chemical physics 147 (16) (2018)
Shampa Raghunathan, Krystel El Hage, Jasmine L Desmond, Lixian Zhang, Markus Meuwly
The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers. The journal of physical chemistry. B 122 (28) (2018)
Oliver T Unke, Markus Meuwly
A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information. The Journal of chemical physics 148 (24) (2018)
Debasish Koner, Raymond J Bemish, Markus Meuwly
The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K. The Journal of chemical physics 149 (9) (2018)
David Sidler, Markus Meuwly, Peter Hamm
An efficient water force field calibrated against intermolecular THz and Raman spectra. The Journal of chemical physics 148 (24) (2018)
Maurus H Schmid, Akshaya Kumar Das, Clark R Landis, Markus Meuwly
Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes, and Reactions. Journal of chemical theory and computation 14 (7) (2018)
Marco Pezzella, Oliver T Unke, Markus Meuwly
Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. The journal of physical chemistry letters 9 (8) (2018)
Otoniel Denis-Alpizar, Raymond J Bemish, Markus Meuwly
Communication: Vibrational relaxation of CO(1Σ) in collision with Ar(1S) at temperatures relevant to the hypersonic flight regime. The Journal of chemical physics 146 (11) (2018)
Oliver T Unke, Markus Meuwly
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. Journal of chemical information and modeling 57 (8) (2017)
Zhen-Hao Xu, Markus Meuwly
Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate. The journal of physical chemistry. A 121 (29) (2017)
Sebastian Brickel, Markus Meuwly
OH-Stretching Overtone Induced Dynamics in HSO3F from Reactive Molecular Dynamics Simulations. The journal of physical chemistry. A 121 (27) (2017)
Akshaya K Das, Markus Meuwly
Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4]. The journal of physical chemistry. B 121 (38) (2017)
Krystel El Hage, Prashant Kumar Gupta, Raymond Bemish, Markus Meuwly
Molecular Mechanisms Underlying Solute Retention at Heterogeneous Interfaces. The journal of physical chemistry letters 8 (18) (2017)