Prof. Dr. Markus Meuwly

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. The Journal of Physical Chemistry B, 128(44), 10937–10949. https://doi.org/10.1021/acs.jpcb.4c05480

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 & Astrophysics, 689. https://doi.org/10.1051/0004-6361/202450091

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

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

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

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/10.1021/acs.jpcb.4c05480

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). Erratum: 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

Koner, Debasish, San Vicente Veliz, Juan Carlos, van der Avoird, Ad, & Meuwly, Markus. (2019). Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces. Physical Chemistry Chemical Physics, 21(45), 24976–24983. https://doi.org/10.1039/c9cp05259c

Koner, Debasish, Unke, Oliver T., Boe, Kyle, Bemish, Raymond J., & Meuwly, Markus. (2019). Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation. Journal of Chemical Physics, 150(21), 211101. https://doi.org/10.1063/1.5097385

Meuwly, Markus. (2019). Reactive molecular dynamics: From small molecules to proteins. WIREs: Computational Molecular Science, 9(1), e1386. https://doi.org/10.1002/wcms.1386

Pezzella, Marco, & Meuwly, Markus. (2019). O-2 formation in cold environments. Physical Chemistry Chemical Physics, 21(11), 6247–6255. https://doi.org/10.1039/c8cp07474g

Rivero, Uxia, Unke, Oliver T., Meuwly, Markus, & Willitsch, Stefan. (2019). Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations. Journal of Chemical Physics, 151(10), 104301. https://doi.org/10.1063/1.5114981

Salehi, Seyedeh Maryam, Koner, Debasish, & Meuwly, Markus. (2019). Vibrational Spectroscopy of N-3(-) in the Gas and Condensed Phase. Journal of Physical Chemistry B, 123(15), 3282–3290. https://doi.org/10.1021/acs.jpcb.8b11430

Unke, Oliver T., Brickel, Sebastian, & Meuwly, Markus. (2019). Sampling reactive regions in phase space by following the minimum dynamic path. Journal of Chemical Physics, 150(7), 74107. https://doi.org/10.1063/1.5082885

Unke, Oliver T., & Meuwly, Markus. (2019). PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of Chemical Theory and Computation, 15(6), 3678–3693. https://doi.org/10.1021/acs.jctc.9b00181

Xu, Zhen-Hao, & Meuwly, Markus. (2019). Multistate Reactive Molecular Dynamics Simulations of Proton Diffusion in Water Clusters and in the Bulk. Journal of Physical Chemistry B, 123(46), 9846–9861. https://doi.org/10.1021/acs.jpcb.9b03258

Das, Akshaya Kumar, & Meuwly, Markus. (2018). Kinetic Analysis and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated HemoglobinN. Angewandte Chemie International Edition, 57(13), 3509–3513. https://doi.org/10.1002/anie.201711445

El Hage, Krystel, Bemish, Raymond J., & Meuwly, Markus. (2018). From in silica to in silico: retention thermodynamics at solid-liquid interfaces. Physical Chemistry Chemical Physics, 20(27), 18610–18622. https://doi.org/10.1039/c8cp02899k

El Hage, Krystel, Brickel, Sebastian, Hermelin, Sylvain, Gaulier, Geoffrey, Schmidt, Cédric, Bonacina, Luigi, van Keulen, Siri C., Bhattacharyya, Swarnendu, Chergui, Majed, Hamm, Peter, Rothlisberger, Ursula, Wolf, Jean-Pierre, & Meuwly, Markus. (2018). Implications of short time scale dynamics on long time processes. Structural Dynamics, 5(1), 61507. https://doi.org/10.1063/1.4996448

El Hage, Krystel, Hédin, Florent, Gupta, Prashant K., Meuwly, Markus, & Karplus, Martin. (2018). Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size. eLife, 7, e35560. https://doi.org/10.7554/elife.35560

El Hage, Krystel, Mondal, Padmabati, & Meuwly, Markus. (2018). Free energy simulations for protein ligand binding and stability. Molecular Simulation, 44(13-14), 1044–1061. https://doi.org/10.1080/08927022.2017.1416115

Koner, Debasish, Bemish, Raymond J., & Meuwly, Markus. (2018). 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. Journal of Chemical Physics, 149(9), 94305. https://doi.org/10.1063/1.5046906

Mondal, Padmabati, & Meuwly, Markus. (2018). Solvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase. Scientific Reports, 8(1), 5281. https://doi.org/10.1038/s41598-018-22944-z

Pezzella, Marco, Unke, Oliver T., & Meuwly, Markus. (2018). Molecular Oxygen Formation in Interstellar Ices Does Not Require Tunneling. Journal of Physical Chemistry Letters, 9(8), 1822–1826. https://doi.org/10.1021/acs.jpclett.8b00328

Raghunathan, Shampa, El Hage, Krystel, Desmond, Jasmine L., Zhang, Lixian, & Meuwly, Markus. (2018). The Role of Water in the Stability of Wild-type and Mutant Insulin Dimers. Journal of Physical Chemistry B, 122(28), 7038–7048. https://doi.org/10.1021/acs.jpcb.8b04448