Prof. Dr. Markus Meuwly

Vogiatzis, Konstantinos D., Corminboeuf, Clémence, Nova, Ainara, Jorner, Kjell, Kästner, Johannes, Meuwly, Markus, Schwaller, Philippe, Böttcher, Victor, Drosou, Maria, Fako, Edvin, Hoppe, Hannes, Ivkovic, Zarko, Iwanojko, Nestor, Pantazis, Dimitrios A., Schmid, Stefan P., Szenes, Kalman, Tetenoire, Auguste, & Reiher, Markus. (2026). Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence [Journal-article]. Journal of the American Chemical Society, Online ahead of print––. https://doi.org/10.1021/jacs.5c17786

Andreichev, Valerii, Aydin, Sena, Töpfer, Kai, Meuwly, Markus, & Vazquez-Salazar, Luis Itza. (2026). Design, assessment, and application of machine learning potential energy surfaces [Journal-article]. Machine Learning: Science and Technology, Online ahead of print––. https://doi.org/10.1088/2632-2153/ae47b9

Käser, Silvan, Koner, Debasish, & Meuwly, Markus. (2026). Compact Kernel/Neural Network Representation for Accurate, Fast, and Global Reactive Molecular Potential Energy Surfaces. Precision Chemistry, Online ahead of print––. https://doi.org/10.1021/prechem.5c00074

Yin, Cangtao, Käser, Silvan, Upadhyay, Meenu, & Meuwly, Markus. (2025). Photodissociation dynamics of energized H2COO: Formation of molecular products [Journal-article]. Journal of Chemical Physics, 163(21). https://doi.org/10.1063/5.0293294

Andreichev, V., Käser, S., Bocanegra, E. L., Salik, M., Johnson, M. A., & Meuwly, M. (2025). Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings. 27. https://doi.org/10.1039/d5cp03085d

Boittier, E. D., Käser, S., & Meuwly, M. (2025). Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations. 21. https://doi.org/10.1021/acs.jctc.5c01085

Lwin, Eaindra, Gölz, Mathis J., Lüttschwager, Nils O. B., Suhm, Martin A., Käser, Silvan, Andreichev, Valerii, Brandes, Magalie A., & Meuwly, Markus. (2025). Rotational, vibrational, conformational and diastereomeric dimer cooling of aminoalcohols in soft supersonic expansions and the monohydrate of dimethylaminoethanol [Journal-article]. Physical Chemistry Chemical Physics, 27(34), 17692–17703. https://doi.org/10.1039/d5cp02019k

San Vicente Veliz, Juan Carlos, Jo, Sung Min, Wang, Jingchun, Bemish, Raymond J., & Meuwly, Markus. (2025). Reaction dynamics for the [NNO] system from state-resolved and coarse-grained models [Journal-article]. The Journal of Chemical Physics, 163(7). https://doi.org/10.1063/5.0284631

Chaton, Kham Lek, & Meuwly, Markus. (2025). Enhancing Empirical Energy Functions Using Physics‐ and Machine Learning‐Based Extensions: Structure, Dynamics and Spectroscopy of Modified Benzenes [Journal-article]. Journal of Computational Chemistry, 46(21). https://doi.org/10.1002/jcc.70162

Vazquez-Salazar, Luis Itza, & Meuwly, Markus. (2025). Augmenting Chemical Databases for Atomistic Machine Learning by Sampling Conformational Space [Journal-article]. Journal of Chemical Information and Modeling, 65(16), 8563–8578. https://doi.org/10.1021/acs.jcim.5c00752

Horn, Karl P., Upadhyay, Meenu, Margulis, Baruch, Reich, Daniel M., Narevicius, Edvardas, Meuwly, Markus, & Koch, Christiane P. (2025). Feshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy Surfaces [Journal-article]. Journal of Physical Chemistry Letters, 16, 7862–7867. https://doi.org/10.1021/acs.jpclett.5c01581

Yin, Cangtao, Käser, Silvan, Upadhyay, Meenu, & Meuwly, Markus. (2025). End-to-End Photodissociation Dynamics of Energized H₂COO. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2507.18964

Käser, Silvan, Richardson, Jeremy O., & Meuwly, Markus. (2025). Transfer Learning for Predictive Molecular Simulations: Data-Efficient Potential Energy Surfaces at CCSD(T) Accuracy [Journal-article]. Journal of Chemical Theory and Computation, 21(13), 6633–6643. https://doi.org/10.1021/acs.jctc.5c00523

Wang, JingChun, San Vicente Veliz, Juan Carlos, Upadhyay, Meenu, & Meuwly, Markus. (2025). High-Energy Reaction Dynamics of O₃. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2506.06088

Upadhyay, Meenu, Käser, Silvan, Sahoo, Jayakrushna, Scribano, Yohann, & Meuwly, Markus. (2025). Reaction Dynamics of the H + HeH+ → He + H+2 System. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2503.21196

Vazquez-Salazar, Luis Itza, Käser, Silvan, & Meuwly, Markus. (2025). Outlier-detection for reactive machine learned potential energy surfaces [Journal-article]. npj Computational Materials, 11(1). https://doi.org/10.1038/s41524-024-01473-6

Töpfer, Kai, Erramilli, Shyamsunder, Ziegler, Lawrence D., & Meuwly, Markus. (2024). Energy relaxation of N2O in gaseous, supercritical, and liquid xenon and SF6 [Journal-article]. The Journal of Chemical Physics, 161(18). https://doi.org/10.1063/5.0235760

Töpfer, Kai, Boittier, Eric, Devereux, Mike, Pasti, Andrea, Hamm, Peter, & Meuwly, Markus. (2024). Force Fields for Deep Eutectic Mixtures: Application to Structure, Thermodynamics and 2D-Infrared Spectroscopy. Journal of Physical Chemistry B, 128(44), 10937–10949. https://doi.org/10.1021/acs.jpcb.4c05480

Hwang, Wonmuk, Austin, Steven L., Blondel, Arnaud, Boittier, Eric D., Boresch, Stefan, Buck, Matthias, Buckner, Joshua, Caflisch, Amedeo, Chang, Hao-Ting, Cheng, Xi, Choi, Yeol Kyo, Chu, Jhih-Wei, Crowley, Michael F., Cui, Qiang, Damjanovic, Ana, Deng, Yuqing, Devereux, Mike, Ding, Xinqiang, Feig, Michael F., et al. (2024). CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. Journal of Physical Chemistry B, 128(41), 9976–10042. https://doi.org/10.1021/acs.jpcb.4c04100

Boittier, Eric, Töpfer, Kai, Devereux, Mike, & Meuwly, Markus. (2024). Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations [Journal-article]. Journal of Chemical Theory and Computation, 20(18), 8088–8099. https://doi.org/10.1021/acs.jctc.4c00759

Meenu Upadhyay, & Markus Meuwly. (2024). CO2 and NO2 formation on amorphous solid water. Astronomy and Astrophysics, 689. https://doi.org/10.1051/0004-6361/202450091

Horn, Karl P., Upadhyay, Meenu, Margulis, Baruch, Reich, Daniel M., Narevicius, Edvardas, Meuwly, Markus, & Koch, Christiane P. (2024). Feshbach resonances in cold collisions as a benchmark for state of the art ab initio theory. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2408.13197

Aydin, Sena, Salehi, Seyedeh Maryam, Töpfer, Kai, & Meuwly, Markus. (2024). SCN as a local probe of protein structural dynamics [Journal-article]. The Journal of Chemical Physics, 161. https://doi.org/10.1063/5.0216657

Wang, JingChun, San Vicente Veliz, Juan Carlos, & Meuwly, Markus. (2024). High-Energy Reaction Dynamics of N 3 [Journal-article]. The Journal of Physical Chemistry A, 128(39), 8322–8332. https://doi.org/10.1021/acs.jpca.4c02841

Devereux, Mike, Boittier, Eric D., & Meuwly, Markus. (2024). Systematic improvement of empirical energy functions in the era of machine learning [Journal-article]. Journal of Computational Chemistry, 45(22), 1899–1913. https://doi.org/10.1002/jcc.27367

Song, Kaisheng, Upadhyay, Meenu, & Meuwly, Markus. (2024). OH-Formation following vibrationally induced reaction dynamics of H2COO. Physical Chemistry Chemical Physics, 26(16), 12698–12708. https://doi.org/10.1039/d4cp00739e

Käser, S., & Meuwly, M. (2024). Numerical Accuracy Matters: Applications of Machine Learned Potential Energy Surfaces. Journal of Physical Chemistry Letters, 15(12), 3419–3424. https://doi.org/10.1021/acs.jpclett.3c03405

Horn, K. P., Vazquez-Salazar, L. I., Koch, C. P., & Meuwly, M. (2024). Improving potential energy surfaces using measured Feshbach resonance states. Science Advances, 10(9). https://doi.org/10.1126/sciadv.adi6462

Upadhyay, M., Töpfer, K., & Meuwly, M. (2024). Molecular Simulation for Atmospheric Reactions: Non-Equilibrium Dynamics, Roaming, and Glycolaldehyde Formation following Photoinduced Decomposition of syn-Acetaldehyde Oxide. Journal of Physical Chemistry Letters, 15(1), 90–96. https://doi.org/10.1021/acs.jpclett.3c03131

Boittier, Eric, Töpfer, Kai, Devereux, Mike, & Meuwly, Markus. (2024). Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2406.00513

Töpfer, Kai, Boittier, Eric, Devereux, Mike, Pasti, Andrea, Hamm, Peter, & Meuwly, Markus. (2024). Force Fields for Deep Eutectic Mixtures: Application to Structure and 2D-Infrared Spectroscopy. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2408.07638

Wang, JingChun, San Vicente Veliz, Juan Carlos, & Meuwly, Markus. (2024). High-Energy Reaction Dynamics of N3. In Arxiv. Cornell University. https://doi.org/10.48550/arXiv.2404.18877

Caracciolo, Adriana, San Vicente Veliz, Juan Carlos, Lu, Dandan, Guo, Hua, Meuwly, Markus, & Minton, Timothy K. (2023). Experimental and Theoretical Studies of Hyperthermal N + O₂ Collisions [Journal-article]. The Journal of Physical Chemistry A, 127(42), 8834–8848. https://doi.org/10.1021/acs.jpca.3c04516

Song, K., Käser, S., Töpfer, K., Vazquez-Salazar, L. I., & Meuwly, M. (2023). PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations. Journal of Chemical Physics, 159(2). https://doi.org/10.1063/5.0155992

Käser, S., & Meuwly, M. (2023). Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality. Journal of Chemical Physics, 158(21). https://doi.org/10.1063/5.0151266

Hickson, K. M., San Vicente Veliz, J. C., Koner, D., & Meuwly, M. (2023). Low-temperature kinetics for the N + NO reaction: experiment guides the way. Physical Chemistry Chemical Physics, 25(20), 13854–13863. https://doi.org/10.1039/d3cp00584d

Töpfer, K., Koner, D., Erramilli, S., Ziegler, L. D., & Meuwly, M. (2023). Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6and Xe. Journal of Chemical Physics, 158(14). https://doi.org/10.1063/5.0143395

Margulis, B., Horn, K. P., Reich, D. M., Upadhyay, M., Kahn, N., Christianen, A., van der Avoird, A., Groenenboom, G. C., Meuwly, M., Koch, C. P., & Narevicius, E. (2023). Tomography of Feshbach resonance states. Science, 380(6640), 77–81. https://doi.org/10.1126/science.adf9888

Turan, H. T., Boittier, E., & Meuwly, M. (2023). Interaction at a distance: Xenon migration in Mb. Journal of Chemical Physics, 158(12). https://doi.org/10.1063/5.0124502

Turan, H. T., & Meuwly, M. (2023). Local Hydration Control and Functional Implications Through S-Nitrosylation of Proteins: Kirsten Rat Sarcoma Virus (K-RAS) and Hemoglobin (Hb). Journal of Physical Chemistry B, 127(7), 1526–1539. https://doi.org/10.1021/acs.jpcb.2c07371

Käser, S., Vazquez-Salazar, L. I., Meuwly, M., & Töpfer, K. (2023). Neural network potentials for chemistry: concepts, applications and prospects. Digital Discovery, 2(1), 28–58. https://doi.org/10.1039/d2dd00102k

Salehi, S. M., Pezzella, M., Willard, A., Meuwly, M., & Karplus, M. (2023). Water dynamics around T0vs R4of hemoglobin from local hydrophobicity analysis. Journal of Chemical Physics, 158(2). https://doi.org/10.1063/5.0129990

Caracciolo, Adriana, Juan Carlos San Vincente Veliz, Juan Carlos, Lu, Dandan, Guo, Hua, Meuwly, Markus, & Minton, Timothy. (2023). Experimental and Theoretical Studies of Hyperthermal N + O2 Collisions. In ChemRxiv. Cambridge University Press.

Kilaj, Ardita, Kaser, Silvan, Wang, Jia, Straňák, Patrik, Schwilk, Max, Xu, Lei, von Lilienfeld, O. Anatole, Küpper, Jochen, Meuwly, Markus, & Willitsch, Stefan. (2023). Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions. Physical Chemistry Chemical Physics, 25(20), 13933–13945. https://doi.org/10.1039/d3cp01416a

Pokratath, R., Van Den Eynden, D., Cooper, S. R., Mathiesen, J. K., Waser, V., Devereux, M., Billinge, S. J. L., Meuwly, M., Jensen, K. M. Ø., & De Roo, J. (2022). Correction: Mechanistic Insight into the Precursor Chemistry of ZrO2and HfO2Nanocrystals, toward Size-Tunable Syntheses” (JACS Au (2022) 2:4 (827-838) DOI: 10.1021/jacsau.1c00568). JACS Au, 2(5). https://doi.org/10.1021/jacsau.2c00231

Boittier, Eric D., Devereux, Mike, & Meuwly, Markus. (2022). Molecular Dynamics with Conformationally Dependent, Distributed Charges. Journal of Chemical Theory and Computation, 18(12), 7544–7554. https://doi.org/10.1021/acs.jctc.2c00693

Goswami, Sugata, Veliz, Juan Carlos San Vicente, Upadhyay, Meenu, Bemish, Raymond J., & Meuwly, Markus. (2022). Quantum and quasi-classical dynamics of the C(3P) + O2(3Σ −g) → CO(1Σ+) + O(1D) reaction on its electronic ground state. Physical Chemistry Chemical Physics, 24(38), 23309–23322. https://doi.org/10.1039/d2cp02840a

Käser, Silvan, & Meuwly, Markus. (2022). Correction: Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer. Physical Chemistry Chemical Physics, 24(29), 17899. https://doi.org/10.1039/d2cp90126a

Käser, Silvan, Richardson, Jeremy O., & Meuwly, Markus. (2022). Transfer Learning for Affordable and High Quality Tunneling Splittings from Instanton Calculations. Journal of Chemical Theory and Computation, 18(11), 6840–6850. https://doi.org/10.1021/acs.jctc.2c00790

Meuwly, Markus. (2022). Atomistic Simulations for Reactions and Vibrational Spectroscopy in the Era of Machine Learning - Quo Vadis? Journal of Physical Chemistry B, 126(11), 2155–2167. https://doi.org/10.1021/acs.jpcb.2c00212

Meuwly, Markus. (2022). Computational Vibrational Spectroscopy. Chimia, 76(6), 589. https://doi.org/10.2533/chimia.2022.589

Patra, Sarbani, San Vicente Veliz, Juan Carlos, Koner, Debasish, Bieske, Evan J., & Meuwly, Markus. (2022). Photodissociation Dynamics of N⁺₃. Journal of Clinical Physics, 156(12), 124307. https://doi.org/10.1063/5.0085081

Pokratath, Rohan, Van den Eynden, Dietger, Cooper, Susan Rudd, Mathiesen, Jette Katja, Waser, Valérie, Devereux, Mike, Billinge, Simon J. L., Meuwly, Markus, Jensen, Kirsten M. Ø., & De Roo, Jonathan. (2022). Mechanistic Insight into the Precursor Chemistry of ZrO₂ and HfO₂ Nanocrystals; towards Size-Tunable Syntheses. JACS Au, 2(4), 827–838. https://doi.org/10.1021/jacsau.1c00568

Salehi, Seyedeh Maryam, Kaser, Silvan, Töpfer, Kai, Diamantis, Polydefkis, Pfister, Rolf, Hamm, Peter, Rothlisberger, Ursula, & Meuwly, Markus. (2022). Hydration dynamics and IR spectroscopy of 4-fluorophenol. Physical Chemistry Chemical Physics, 24(42), 26046–26060. https://doi.org/10.1039/d2cp02857c

Salehi, Seyedeh Maryam, & Meuwly, Markus. (2022). Site-Selective Dynamics of Ligand-Free and Ligand-Bound Azidolysozyme. Journal of Clinical Physics, 156(10), 105105. https://doi.org/10.1063/5.0077361

Salehi, Seyedeh Maryam, & Meuwly, Markus. (2022). Cross Correlated Motions in Azidolysozyme. Molecules, 27(3), 839. https://doi.org/10.3390/molecules27030839

Toepfer, Kai, Upadhyay, Meenu, & Meuwly, Markus. (2022). Quantitative molecular simulations. Physical Chemistry Chemical Physics, 24(21), 12767–12786. https://doi.org/10.1039/d2cp01211a

Töpfer, Kai, Käser, Silvan, & Meuwly, Markus. (2022). Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity. Physical Chemistry Chemical Physics, 24(22), 13869–13882. https://doi.org/10.1039/d2cp01583h

Töpfer, Kai, Pasti, Andrea, Das, Anuradha, Salehi, Seyedeh Maryam, Vazquez-Salazar, Luis Itza, Rohrbach, David, Feurer, Thomas, Hamm, Peter, & Meuwly, Markus. (2022). Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents. Journal of the American Chemical Society, 144(31), 14170–14180. https://doi.org/10.1021/jacs.2c04169

Turan, Haydar Taylan, Brickel, Sebastian, & Meuwly, Markus. (2022). Solvent Effects on the Menshutkin Reaction. Journal of Physical Chemistry B, 126(9), 1951–1961. https://doi.org/10.1021/acs.jpcb.1c09710

Vazquez-Salazar, Luis Itza, Boittier, Eric D., & Meuwly, Markus. (2022). Uncertainty Quantification for Predictions of Atomistic Neural Networks. Chemical Science, 13(44), 13068–13084. https://doi.org/10.1039/d2sc04056e

Veliz, Juan Carlos San Vicente, Arnold, Julian, Bemish, Raymond J., & Meuwly, Markus. (2022). Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions. Journal of Physical Chemistry A, 126(43), 7971–7980. https://doi.org/10.1021/acs.jpca.2c06267

Castro-Palacio, J. C., Bemish, R. J., & Meuwly, M. (2021). Erratum: Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2(X 3 ς g -) + N(4S) reaction at temperatures relevant to the hypersonic flight regime (J. Chem. Phys. (2015) 142 (091104) DOI: 10.1063/1.4913975). Journal of Chemical Physics, 154(8). https://doi.org/10.1063/5.0046099

Castro-Palacio, J. C., Nagy, T., Bemish, R. J., & Meuwly, M. (2021). Erratum: Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime (J. Chem. Phys. (2014) 141 (164319) DOI: 10.1063/1.4897263). Journal of Chemical Physics, 154(8). https://doi.org/10.1063/5.0046241

Arnold, Julian, San Vicente Veliz, Juan Carlos, Koner, Debasish, Singh, Narendra, Bemish, Raymond J., & Meuwly, Markus. (2021). Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System. Journal of Chemical Physics, 156(3), 34301. https://doi.org/10.1063/5.0078008

Kaser, Silvan, Boittier, Eric D., Upadhyay, Meenu, & Meuwly, Markus. (2021). Transfer Learning to CCSD (T): Accurate Anharmonic Frequencies from Machine Learning Models. Journal of Chemical Theory and Computation, 17(6), 3687–3699. https://doi.org/10.1021/acs.jctc.1c00249

Käser, Silvan, & Meuwly, Markus. (2021). Transfer Learned Potential Energy Surfaces: Accurate Anharmonic Vibrational Dynamics and Dissociation Energies for the Formic Acid Monomer and Dimer. Physical Chemistry Chemical Physics, 24(9), 5269–5281. https://doi.org/10.1039/d1cp04393e

Meuwly, M. (2021). Machine Learning for Chemical Reactions. Chemical Reviews, 121(16), 10218–10239. https://doi.org/10.1021/acs.chemrev.1c00033

Meuwly, Markus, & Karplus, Martin. (2021). The Functional Role of the Hemoglobin-Water Interface. Molecular Aspects of Medicine, 101042. https://doi.org/10.1016/j.mam.2021.101042

Mondal, Padmabati, Cazade, Pierre-André, Das, Akshaya K., Bereau, Tristan, & Meuwly, Markus. (2021). Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine-Trimer. Journal of Physical Chemistry B, 125(39), 10928–10938. https://doi.org/10.1021/acs.jpcb.1c05423

Rivero, Uxia, Turan, Haydar Taylan, Meuwly, Markus, & Willitsch, Stefan. (2021). 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. Molecular Physics, 119(1-2), e1825852. https://doi.org/10.1080/00268976.2020.1825852

Salehi, S. M., & Meuwly, M. (2021). Site-Selective Dynamics of Azidolysozyme. Journal of Chemical Physics, 154(16), 165101. https://doi.org/10.1063/5.0047330

Turan, Haydar Taylan, & Meuwly, Markus. (2021). Spectroscopy, Dynamics and Hydration of S-Nitrosylated Myoglobin. Journal of Physical Chemistry B, 125(17), 4262–4273. https://doi.org/10.1021/acs.jpcb.0c10353

Upadhyay, Meenu, & Meuwly, Markus. (2021). Thermal and Vibrationally Activated Decomposition of the syn-CHCHOO Criegee Intermediate. ACS Earth and Space Chemistry, 5(12), 3396–3406. https://doi.org/10.1021/acsearthspacechem.1c00249

Upadhyay, Meenu, & Meuwly, Markus. (2021). Energy Redistribution following CO2 Formation on Cold Amorphous Solid Water. Frontiers in Chemistry, 9, 827085. https://doi.org/10.3389/fchem.2021.827085

Upadhyay, Meenu, Pezzella, Marco, & Meuwly, Markus. (2021). Genesis of Polyatomic Molecules in Dark Clouds: CO2 Formation on Cold Amorphous Solid Water. The Journal of Physical Chemistry Letters, 12(29), 6781–6787. https://doi.org/10.1021/acs.jpclett.1c01810

Vazquez-Salazar, Luis Itza, Boittier, Eric D., Unke, Oliver T., & Meuwly, Markus. (2021). Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Predictions of Tautomerization Energies. Journal of Chemical Theory and Computation, 17(8), 4769–4785. https://doi.org/10.1021/acs.jctc.1c00363

Veliz, Juan Carlos San Vicente, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., & Meuwly, Markus. (2021). The C(P-3) + O-2((3)sigma(-)(g)) -> CO2 CO((1)sigma(+)) + O(D-1)/O(P-3) reaction: thermal and vibrational relaxation rates from 15 K to 20 000 K. Physical Chemistry Chemical Physics, 23(19), 11251–11263. https://doi.org/10.1039/d1cp01101d

Salehi, S. M., Koner, D., & Meuwly, M. (2020). Dynamics and Infrared Spectrocopy of Monomeric and Dimeric Wild Type and Mutant Insulin. Journal of Physical Chemistry B, 124(52), 11882–11894. https://doi.org/10.1021/acs.jpcb.0c08048

Unke, O. T., Koner, D., Patra, S., Käser, S., & Meuwly, M. (2020). High-dimensional potential energy surfaces for molecular simulations: From empiricism to machine learning. Machine Learning: Science and Technology, 1(1). https://doi.org/10.1088/2632-2153/ab5922

Arnold, Julian, Koner, Debasish, Kaeser, Silvan, Singh, Narendra, Bemish, Raymond J., & Meuwly, Markus. (2020). Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions. Journal of Physical Chemistry A, 124(35), 7177–7190. https://doi.org/10.1021/acs.jpca.0c05173

Devereux, Mike, Pezzella, Marco, Raghunathan, Shampa, & Meuwly, Markus. (2020). Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. Journal of Chemical Theory and Computation, 16(12), 7267–7280. https://doi.org/10.1021/acs.jctc.0c00883

Kaeser, Silvan, Koner, Debasish, Christensen, Anders S., von Lilienfeld, O. Anatole, & Meuwly, Markus. (2020). Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet. Journal of Physical Chemistry A, 124(42), 8853–8865. https://doi.org/10.1021/acs.jpca.0c05979

Kaser, Silvan, Unke, Oliver T., & Meuwly, Markus. (2020). Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. Journal of Chemical Physics, 152(21), 214304. https://doi.org/10.1063/5.0008223

Kaser, Silvan, Unke, Oliver T., & Meuwly, Markus. (2020). Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces. New Journal of Physics, 22(5), 55002. https://doi.org/10.1088/1367-2630/ab81b5

Koner, Debasish, Bemish, Raymond J., & Meuwly, Markus. (2020). Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. The Journal of Physical Chemistry A, 124(31), 6255–6269. https://doi.org/10.1021/acs.jpca.0c01870

Koner, Debasish, & Meuwly, Markus. (2020). Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone. Journal of Chemical Theory and Computation, 16(9), 5474–5484. https://doi.org/10.1021/acs.jctc.0c00535

Koner, Debasish, Salehi, Seyedeh Maryam, Mondal, Padmabati, & Meuwly, Markus. (2020). Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. Journal of Chemical Physics, 153(1), 10901. https://doi.org/10.1063/5.0009628

Koner, Debasish, San Vicente Veliz, Juan Carlos, Bemish, Raymond J., & Meuwly, Markus. (2020). Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N; 2; O and dynamics for the N + NO ↔ O + N; 2; and N; 2; + O → 2N + O reactions. Physical Chemistry Chemical Physics, 22(33), 18257–18260. https://doi.org/10.1039/d0cp02509g

Koner, Debasish, Schwilk, Max, Patra, Sarbani, Bieske, Evan J., & Meuwly, Markus. (2020). N-3(+): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics. Journal of Chemical Physics, 153(4), 44302. https://doi.org/10.1063/5.0011957

Pezzella, Marco, El Hage, Krystel, Niesen, Michiel J. M., Shin, Sucheol, Willard, Adam P., Meuwly, Markus, & Karplus, Martin. (2020). Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin. Journal of Physical Chemistry B, 124(30), 6540–6554. https://doi.org/10.1021/acs.jpcb.0c04320

Pezzella, Marco, Koner, Debasish, & Meuwly, Markus. (2020). Formation and Stabilization of Ground and Excited-State Singlet O-2 upon Recombination of P-3 Oxygen on Amorphous Solid Water. Journal of Physical Chemistry Letters, 11(6), 2171–2176. https://doi.org/10.1021/acs.jpclett.0c00130

San Vicente Veliz, Juan Carlos, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., & Meuwly, Markus. (2020). The N(4S) + O2(X3Sigma) O(3P) + NO(X2Pi) reaction: thermal and vibrational relaxation rates for the 2A’, 4A’ and 2A″ states. Physical Chemistry Chemical Physics, 22(7), 3927–3939. https://doi.org/10.1039/c9cp06085e

Sweeny, Brendan C., Pan, Hanqing, Kassem, Asmaa, Sawyer, Jordan C., Ard, Shaun G., Shuman, Nicholas S., Viggiano, Albert A., Brickel, Sebastian, Unke, Oliver T., Upadhyay, Meenu, & Meuwly, Markus. (2020). Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling. Physical Chemistry Chemical Physics, 22(16), 8913–8923. https://doi.org/10.1039/d0cp00668h

Brickel, Sebastian, Das, Akshaya Kumar, Unke, Oliver Thorsten, Turan, Haydar Taylan, & Meuwly, Markus. (2019). Reactive molecular dynamics for the [Cl-CH3-Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields. Electronic Structure, 1(2), 24002. https://doi.org/10.1088/2516-1075/ab1edb

Brickel, Sebastian, & Meuwly, Markus. (2019). Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction. Journal of Physical Chemistry B, 123(2), 448–456. https://doi.org/10.1021/acs.jpcb.8b11059

Desmond, Jasmine L., Koner, Debasish, & Meuwly, Markus. (2019). Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy. Journal of Physical Chemistry B, 123(30), 6588–6598. https://doi.org/10.1021/acs.jpcb.9b04628

Diamantis, Polydefkis, El Hage, Krystel, & Meuwly, Markus. (2019). Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin. The Journal of Physical Chemistry B, 123(9), 1961–1972. https://doi.org/10.1021/acs.jpcb.8b11454

Dörfler, Alexander D., Eberle, Pascal, Koner, Debasish, Tomza, Michał, Meuwly, Markus, & Willitsch, Stefan. (2019). Long-range versus short-range effects in cold molecular ion-neutral collisions. Nature Communications, 10(1), 5429. https://doi.org/10.1038/s41467-019-13218-x

El Hage, Krystel, Hedin, Florent, Gupta, Prashant K., Meuwly, Markus, & Karplus, Martin. (2019). Response to comment on ‘Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size’. eLife, 8, e45318. https://doi.org/10.7554/elife.45318