Publications

Rivero, U., Turan, H. T., Meuwly, M. and Willitsch, S. (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. Taylor & Francis, 119(1-2), p. e1825852. doi: 10.1080/00268976.2020.1825852.   edoc
Pezzella, M., Koner, D. and Meuwly, M. (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. American Chemical Society, 11(6), pp. 2171–2176. doi: 10.1021/acs.jpclett.0c00130.   edoc
Koner, D., Schwilk, M., Patra, S., Bieske, E. J. and Meuwly, M. (2020) “N-3(+): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics”, JOURNAL OF CHEMICAL PHYSICS, 153(4), p. 44302. doi: 10.1063/5.0011957.   edoc
Kaser, S., Unke, O. T. and Meuwly, M. (2020) “Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces”, New Journal of Physics. IOP Publishing, 22(5), p. 55002. doi: 10.1088/1367-2630/ab81b5.   edoc
Kaser, S., Unke, O. T. and Meuwly, M. (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. AIP Publishing, 152(21), p. 1. doi: 10.1063/5.0008223.   edoc
Koner, D., Salehi, S. M., Mondal, P. and Meuwly, M. (2020) “Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics”, Journal of Chemical Physics. AIP Publishing, 153(1), p. 1. doi: 10.1063/5.0009628.   edoc
Koner, D. and Meuwly, M. (2020) “Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone”, Journal of Chemical Theory and Computation. American Chemical Society, 16(9), pp. 5474–5484. doi: 10.1021/acs.jctc.0c00535.   edoc
Pezzella, M., El Hage, K., Niesen, M. J. M., Shin, S., Willard, A. P., Meuwly, M. and Karplus, M. (2020) “Water Dynamics Around Proteins: T- and R-States of Hemoglobin and Melittin”, Journal of Physical Chemistry B. American Chemical Society, 124(30), pp. 6540–6554. doi: 10.1021/acs.jpcb.0c04320.   edoc
Koner, D., Bemish, R. J. and Meuwly, M. (2020) “Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics”, The Journal of Physical Chemistry A. American Chemical Society, 124(31), pp. 6255–6269. doi: 10.1021/acs.jpca.0c01870.   edoc | Open Access
Arnold, J., Koner, D., Kaeser, S., Singh, N., Bemish, R. J. and Meuwly, M. (2020) “Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions”, Journal of Physical Chemistry A. American Chemical Society, 124(35), pp. 7177–7190. doi: 10.1021/acs.jpca.0c05173.   edoc | Open Access
Kaeser, S., Koner, D., Christensen, A. S., von Lilienfeld, O. A. and Meuwly, M. (2020) “Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet”, Journal of Physical Chemistry A. American Chemical Society, 124(42), pp. 8853–8865. doi: 10.1021/acs.jpca.0c05979.   edoc | Open Access
Koner, D., San Vicente Veliz, J. C., Bemish, R. J. and Meuwly, M. (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. Royal Society of Chemistry, 22(33), pp. 18257–18260. doi: 10.1039/d0cp02509g.   edoc | Open Access
Sweeny, B. C., Pan, H., Kassem, A., Sawyer, J. C., Ard, S. G., Shuman, N. S., Viggiano, A. A., Brickel, S., Unke, O. T., Upadhyay, M. and Meuwly, M. (2020) “Thermal Activation of Methane by MgO+: Temperature Dependent Kinetics, Reactive Molecular Dynamics Simulations and Statistical Modeling”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 22(16), pp. 8913–8923. doi: 10.1039/d0cp00668h.   edoc | Open Access
Brickel, S. and Meuwly, M. (2019) “Molecular Determinants for Rate Acceleration in the Claisen Rearrangement Reaction”, Journal of Physical Chemistry B. American Chemical Society, 123(2), pp. 448–456. doi: 10.1021/acs.jpcb.8b11059.   edoc | Open Access
Diamantis, P., El Hage, K. and Meuwly, M. (2019) “Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin”, The Journal of Physical Chemistry B. American Chemical Society, 123(9), pp. 1961–1972. doi: 10.1021/acs.jpcb.8b11454.   edoc | Open Access
Desmond, J. L., Koner, D. and Meuwly, M. (2019) “Probing the Differential Dynamics of the Monomeric and Dimeric Insulin from Amide-I IR Spectroscopy”, Journal of Physical Chemistry B. American Chemical Society, 123(30), pp. 6588–6598. doi: 10.1021/acs.jpcb.9b04628.   edoc | Open Access
Dörfler, A. D., Eberle, P., Koner, D., Tomza, M., Meuwly, M. and Willitsch, S. (2019) “Long-range versus short-range effects in cold molecular ion-neutral collisions”, Nature Communications. Nature Publishing Group, 10(1), p. 5429. doi: 10.1038/s41467-019-13218-x.   edoc | Open Access
Brickel, S., Das, A. K., Unke, O. T., Turan, H. T. and Meuwly, M. (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. IOP Science, 1(2), p. 24002. doi: 10.1088/2516-1075/ab1edb.   edoc
Rivero, U., Unke, O. T., Meuwly, M. and Willitsch, S. (2019) “Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations”, Journal of Chemical Physics. AIP Publishing, 151(10), p. 104301. doi: 10.1063/1.5114981.   edoc | Open Access
Koner, D., San Vicente Veliz, J. C., van der Avoird, A. and Meuwly, M. (2019) “Near dissociation states for H2+-He on MRCI and FCI potential energy surfaces”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 21(45), pp. 24976–24983. doi: 10.1039/c9cp05259c.   edoc | Open Access
Pezzella, M. and Meuwly, M. (2019) “O-2 formation in cold environments”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 21(11), pp. 6247–6255. doi: 10.1039/c8cp07474g.   edoc | Open Access
Hédin, F., El Hage, K. and Meuwly, M. (2017) “Correction to A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations”, Journal of Chemical Information and Modeling. American Chemical Society , 57(1), pp. 102–103. doi: 10.1021/acs.jcim.6b00777.   edoc | Open Access
Denis-Alpizar, O., Bemish, R. J. and Meuwly, M. (2017) “Reactive collisions for NO((2)Π) + N((4)S) at temperatures relevant to the hypersonic flight regime”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 19(3), pp. 2392–2401. doi: 10.1039/c6cp07142b.   edoc | Open Access
El Hage, K., Pandyarajan, V., Phillips, N. B., Smith, B. J., Menting, J. G., Whittaker, J., Lawrence, M. C., Meuwly, M. and Weiss, M. A. (2016) “Extending Halogen-based Medicinal Chemistry to Proteins: IODO-INSULIN AS A CASE STUDY”, Journal of Biological Chemistry. American Society for Biochemistry and Molecular Biology , 291(53), pp. 27023–27041. doi: 10.1074/jbc.M116.761015.   edoc | Open Access
Das, A. K., Solomon, R. V., Hofmann, F. and Meuwly, M. (2016) “Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2’-bipyridine)iron(II)”, Journal of Physical Chemistry B. American Chemical Society, 120(1), pp. 206–216. doi: 10.1021/acs.jpcb.5b10980.   edoc | Open Access
Yosa Reyes, J., Brickel, S., Unke, O. T., Nagy, T. and Meuwly, M. (2016) “HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 18(9), pp. 6780–6788. doi: 10.1039/c5cp07319g.   edoc | Open Access
Gupta, P. K. and Meuwly, M. (2016) “Ligand and interfacial dynamics in a homodimeric hemoglobin”, Structural Dynamics. AIP Publishing, 3(1), p. 12003. doi: 10.1063/1.4940228.   edoc | Open Access
MacAleese, L., Hermelin, S., Hage, K. E., Chouzenoux, P., Kulesza, A., Antoine, R., Bonacina, L., Meuwly, M., Wolf, J.-P. and Dugourd, P. (2016) “Sequential Proton Coupled Electron Transfer (PCET): Dynamics Observed over 8 Orders of Magnitude in Time”, Journal of the American Chemical Society. American Chemical Society, 138(13), pp. 4401–4407. doi: 10.1021/jacs.5b12587.   edoc | Open Access
El Hage, K., Bereau, T., Jakobsen, S. and Meuwly, M. (2016) “Impact of Quadrupolar Electrostatics on Atoms Adjacent to the Sigma-Hole in Condensed-Phase Simulations”, Journal of Chemical Theory and Computation. American Chemical Society, 12(7), pp. 3008–3019. doi: 10.1021/acs.jctc.6b00202.   edoc | Open Access
Gupta, P. K. and Meuwly, M. (2016) “Structure and Dynamics of Water/Methanol Mixtures at Hydroxylated Silica Interfaces Relevant to Chromatography”, ChemPhysChem. Wiley, 17(18), pp. 2938–2944. doi: 10.1002/cphc.201600180.   edoc | Open Access
Unke, O. T., Castro-Palacio, J. C., Bemish, R. J. and Meuwly, M. (2016) “Collision-induced rotational excitation in N2 (+)((2)Σg (+),v=0)-Ar: Comparison of computations and experiment”, Journal of Chemical Physics. AIP Publishing, 144(22), p. 224307. doi: 10.1063/1.4951697.   edoc | Open Access
Soloviov, M., Das, A. K. and Meuwly, M. (2016) “Structural Interpretation of Metastable States in Myoglobin–NO”, Angewandte Chemie International Edition. Wiley, 55(34), pp. 10126–10130. doi: 10.1002/anie.201604552.   edoc | Open Access
Hédin, F., El Hage, K. and Meuwly, M. (2016) “A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations”, Journal of Chemical Information and Modeling. American Chemical Society , 56(8), pp. 1479–1489. doi: 10.1021/acs.jcim.6b00280.   edoc | Open Access
Das, A. K. and Meuwly, M. (2016) “Chapter Two – Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins”, Methods in Enzymology. Elsevier, 577, pp. 31–55. doi: 10.1016/bs.mie.2016.05.045.   edoc
Mackeprang, K., Xu, Z.-H., Maroun, Z., Meuwly, M. and Kjaergaard, H. G. (2016) “Spectroscopy and dynamics of double proton transfer in formic acid dimer”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 18(35), pp. 24654–24662. doi: 10.1039/c6cp03462d.   edoc | Open Access
Greif, M., Nagy, T., Soloviov, M., Castiglioni, L., Hengsberger, M., Meuwly, M. and Osterwalder, J. (2016) “Erratum: ‘Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations’ [Struct. Dyn. 2, 035102 (2015)]”, Structural Dynamics. AIP Publishing, 3(5), p. 59901. doi: 10.1063/1.4958888.   edoc | Open Access
Schmidt, H. C., Spulber, M., Neuburger, M., Palivan, C. G., Meuwly, M. and Wenger, O. S. (2016) “Charge Transfer Pathways in Three Isomers of Naphthalene-Bridged Organic Mixed Valence Compounds”, Journal of Organic Chemistry. American Chemical Society, 81(2), pp. 595–602. doi: 10.1021/acs.joc.5b02427.   edoc | Open Access
Greif, M., Nagy, T., Soloviov, M., Castiglioni, L., Hengsberger, M., Meuwly, M. and Osterwalder, J. (2015) “Following the molecular motion of near-resonant excited CO on Pt(111): A simulated x-ray photoelectron diffraction study based on molecular dynamics calculations”, Structural Dynamics. AIP Publishing, 2(3), p. 35102. doi: 10.1063/1.4922611.   edoc | Open Access
Jin, H., Goyal, P., Das, A. K., Gaus, M., Meuwly, M. and Cui, Q. (2015) “Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations”, Journal of Physical Chemistry B. American Chemical Society, 120(8), pp. 1894–1910. doi: 10.1021/acs.jpcb.5b09656.   edoc
Soloviov, M. and Meuwly, M. (2015) “Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin”, Journal of Chemical Physics. AIP Publishing, 143(10), p. 105103. doi: 10.1063/1.4929527.   edoc | Open Access
Cazade, P.-A., Tran, H., Bereau, T., Das, A. K., Kläsi, F., Hamm, P. and Meuwly, M. (2015) “Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study”, Journal of Chemical Physics. AIP Publishing, 142(21), p. 212415. doi: 10.1063/1.4916630.   edoc | Open Access
Howard, D. L., Kjaergaard, H. G., Huang, J. and Meuwly, M. (2015) “Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone”, The Journal of Physical Chemistry. A. American Chemical Society, 119(29), pp. 7980–7990. doi: 10.1021/acs.jpca.5b01863.   edoc | Open Access
Castro-Palacio, J. C., Bemish, R. J. and Meuwly, M. (2015) “Communication: Equilibrium rate coefficients from atomistic simulations: The O((3)P) + NO((2)Π) → O2(X(3)Σg(-)) + N((4)S) reaction at temperatures relevant to the hypersonic flight regime”, Journal of Chemical Physics. AIP Publishing, 142(9), p. 91104. doi: 10.1063/1.4913975.   edoc | Open Access
Cazade, P.-A., Zheng, W., Prada-Gracia, D., Berezovska, G., Rao, F., Clementi, C. and Meuwly, M. (2015) “A comparative analysis of clustering algorithms: O2 migration in truncated hemoglobin I from transition networks”, Journal of Chemical Physics. AIP Publishing, 142(2), p. 25103. doi: 10.1063/1.4904431.   edoc | Open Access
Jakobsen, S., Bereau, T. and Meuwly, M. (2015) “Multipolar force fields and their effects on solvent dynamics around simple solutes”, Journal of Physical Chemistry B. American Chemical Society, 119(7), pp. 3034–3045. doi: 10.1021/jp508052q.   edoc | Open Access
Cazade, P.-A., Berezovska, G. and Meuwly, M. (2015) “Coupled protein-ligand dynamics in truncated hemoglobin N from atomistic simulations and transition networks”, Biochimica et Biophysica Acta (BBA) - General Subjects. Elsevier B.V, 1850(5), pp. 996–1005. doi: 10.1016/j.bbagen.2014.09.008.   edoc
Unke, O. T. and Meuwly, M. (2015) “Kernel density estimation-based solution of the nuclear Schrodinger equation”, Chemical Physics Letters. Elsevier B.V, 639, pp. 52–56. doi: 10.1016/j.cplett.2015.08.048.   edoc
Dudev, T., Devereux, M., Meuwly, M., Lim, C., Piquemal, J.-P. and Gresh, N. (2015) “Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li+-Cs+) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations”, Journal of Computational Chemistry. Wiley, 36(5), pp. 285–302. doi: 10.1002/jcc.23801.   edoc | Open Access
Reyes, J. Y., Nagy, T. and Meuwly, M. (2014) “Competitive reaction pathways in vibrationally induced photodissociation of H2SO4”, Physical Chemistry, Chemical Physics. Royal Society of Chemistry, 16(34), pp. 18533–18544. doi: 10.1039/c4cp01832j.   edoc
Cazade, P.-A., Bereau, T. and Meuwly, M. (2014) “Computational Two-Dimensional Infrared Spectroscopy without Maps : N-Methylacetamide in Water”, Journal of Physical Chemistry B. American Chemical Society, 118(28), pp. 8135–8147. doi: 10.1021/jp5011692.   edoc
Lee, M. W. and Meuwly, M. (2014) “Diffusion of atomic oxygen relevant to water formation in amorphous interstellar ices”, Faraday Discussions. Royal Society of Chemistry, 168, pp. 205–222. doi: 10.1039/c3fd00160a.   edoc
Hedin, F., Plattner, N., Doll, J. D. and Meuwly, M. (2014) “Spatial Averaging: Sampling Enhancement for Exploring Configurational Space of Atomic Clusters and Biomolecules”, Journal of Chemical Theory and Computation. American Chemical Society, 10(10), pp. 4284–4296. doi: 10.1021/ct500529w.   edoc
Devereux, M., Gresh, N., Piquemal, J.-P. and Meuwly, M. (2014) “A Supervised Fitting Approach to Force Field Parametrization with Application to the SIBFA Polarizable Force Field”, Journal of Computational Chemistry. Wiley, 35(21), pp. 1577–1591. doi: 10.1002/jcc.23661.   edoc
Meuwly, M. (2014) “Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes”, Chimia. Schweizerische Chemische Gesellschaft, 68(9), pp. 592–595. doi: 10.2533/chimia.2014.592.   edoc | Open Access
Castro-Palacio, J. C., Nagy, T., Bemish, R. J. and Meuwly, M. (2014) “Computational study of collisions between O(P-3) and NO((2)Pi) at temperatures relevant to the hypersonic flight regime”, Journal of Chemical Physics. American Institute of Physics, 141(16), p. 164319. doi: 10.1063/1.4897263.   edoc | Open Access
Devereux, M., Raghunathan, S., Fedorov, D. G. and Meuwly, M. (2014) “A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations”, Journal of Chemical Theory and Computation. American Chemical Society, 10(10), pp. 4229–4241. doi: 10.1021/ct500511t.   edoc
Schmidt, T. B., Schwede, T. and Meuwly, M. (2014) “Computational Analysis of Methyltransfer Reactions in Dengue Virus Methyltransferase”, Journal of Physical Chemistry B. American Chemical Society, 118(22), pp. 5882–5890. doi: 10.1021/jp5028564.   edoc
Huang, J., Buchowiecki, M., Nagy, T., Vaníček, J. and Meuwly, M. (2014) “Kinetic isotope effect in malonaldehyde determined from path integral Monte Carlo simulations”, Physical Chemistry, Chemical Physics. Royal Society of Chemistry, 16(1), pp. 204–211. doi: 10.1039/c3cp53698j.   edoc
Hofmann, F. D., Devereux, M., Pfaltz, A. and Meuwly, M. (2014) “Toward force fields for atomistic simulations of iridium-containing complexes”, Journal of Computational Chemistry. Wiley, 35(1), pp. 18–29. doi: 10.1002/jcc.23460.   edoc
Nienhaus, K., Lutz, S., Meuwly, M. and Nienhaus, G. U. (2013) “Reaction-pathway selection in the structural dynamics of a heme protein”, Chemistry. Wiley, 19(11), pp. 3558–3562. doi: 10.1002/chem.201203558.   edoc
Szymczak, J. J., Hofmann, F. D. and Meuwly, M. (2013) “Structure and dynamics of solvent shells around photoexcited metal complexes”, Physical Chemistry, Chemical Physics. Royal Society of Chemistry, 15(17), pp. 6268–6277. doi: 10.1039/c3cp44465a.   edoc
Kramer, C., Bereau, T., Spinn, A., Liedl, K. R., Gedeck, P. and Meuwly, M. (2013) “Deriving static atomic multipoles from the electrostatic potential”, Journal of Chemical Information and Modeling. American Chemical Society, 53(12), pp. 3410–3417. doi: 10.1021/ci400548w.   edoc
Mirolo, L., Schmidt, T., Eckhardt, S., Meuwly, M. and Fromm, K. M. (2013) “pH-dependent coordination of Ag(I) ions by histidine : experiment, theory, and a model for SilE”, Chemistry. Wiley, 19(5), pp. 1754–1761. doi: 10.1002/chem.201201844.   edoc
Gellrich, U., Himmel, D., Meuwly, M. and Breit, B. (2013) “Realistic energy surfaces for real-world systems : an IMOMO CCSD(T):DFT scheme for rhodium-catalyzed hydroformylation with the 6-DPPon ligand”, Chemistry. Wiley, 19(48), pp. 16272–16281. doi: 10.1002/chem.201302132.   edoc
Lee, M. W. and Meuwly, M. (2013) “Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields”, Physical Chemistry, Chemical Physics. Royal Society of Chemistry, 15(46), pp. 20303–20312. doi: 10.1039/c3cp52713a.   edoc
Schmid, M. H., Ward, T. R. and Meuwly, M. (2013) “Towards a Broadly Applicable Force Field for d6-piano Stool Complexes”, Journal of Chemical Theory and Computation. American Chemical Society, 9(5), pp. 2313–2323. doi: 10.1021/ct301080d.   edoc
Bereau, T., Kramer, C., Monnard, F. W., Nogueira, E. S., Ward, T. R. and Meuwly, M. (2013) “Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations”, Journal of Physical Chemistry B. American Chemical Society, 117(18), pp. 5460–5471. doi: 10.1021/jp400593c.   edoc
Huang, J., Haeussinger, D., Gellrich, U., Seiche, W., Breit, B. and Meuwly, M. (2012) “Hydrogen-Bond and Solvent Dynamics in Transition Metal Complexes : a Combined Simulation and NMR-Investigation”, Journal of Physical Chemistry B. American Chemical Society, 116(49), pp. 14406–14415. doi: 10.1021/jp309412r.   edoc
Cazade, P.-A., Huang, J., Yosa, J., Szymczak, J. J. and Meuwly, M. (2012) “Atomistic simulations of reactive processes in the gas- and condensed-phase”, International Reviews in Physical Chemistry. Taylor & Francis, 31(2), pp. 235–264. doi: 10.1080/0144235X.2012.694694.   edoc
Meuwly, M. and Cui, Q. (2012) “Protein functional dynamics : from femtoseconds to milliseconds Preface”, Chemical Physics. Elsevier, 396, pp. 1–2. doi: 10.1016/j.chemphys.2011.09.021.   edoc
Lee, M. W. and Meuwly, M. (2012) “Molecular Dynamics Simulation of Nitric Oxide in Myoglobin”, The Journal of Physical Chemistry B. American Chemical Society, 116(14), pp. 4154–4162. doi: 10.1021/jp212112f.   edoc
Meuwly, M. (2012) “Reaction Dynamics : Rules Change with Molecular Size”, Chemphyschem. Wiley, 13(3), pp. 684–685. doi: 10.1002/cphc.201100936.   edoc
Kramer, C., Gedeck, P. and Meuwly, M. (2012) “Atomic multipoles : electrostatic potential fit, local reference axis systems, and conformational dependence”, Journal of Computational Chemistry. Wiley, 33(20), pp. 1673–1688. doi: 10.1002/jcc.22996.   edoc
Gupta, P. K. and Meuwly, M. (2012) “Dynamics of Water/Methanol Mixtures at Functionalized Chromatographic Interfaces”, Journal of Physical Chemistry B. American Chemical Society, 116(35), pp. 10951–10959. doi: 10.1021/jp305351f.   edoc
Yang, Y., Liu, X., Meuwly, M., Xiao, L. and Jia, S. (2012) “Harmonic Bath Averaged Hamiltonian : an efficient Tool To Capture Quantum Effects of Large Systems”, The journal of physical chemistry A. American Chemical Society, 116(46), pp. 11134–11139. doi: 10.1021/jp304498h.   edoc
Tong, X., Nagy, T., Yosa Reyes, J., Germann, M., Meuwly, M. and Willitsch, S. (2012) “State-selected ion-molecule reactions with Coulomb-crystallized molecular ions in traps”, Chemical Physics Letters. Elsevier, 547, pp. 1–8. doi: 10.1016/j.cplett.2012.06.042.   edoc
Lee, M. W., Plattner, N. and Meuwly, M. (2012) “Structure, spectroscopy and dynamics of layered H2O and CO2 ices”, Physical Chemistry, Chemical Physics. Royal Society of Chemistry, 14(44), pp. 15464–15474. doi: 10.1039/c2cp41904a.   edoc
Bozic-Weber, B., Chaurin, V., Constable, E. C., Housecroft, C. E., Meuwly, M., Neuburger, M., Rudd, J. A., Schoenhofer, E. and Siegfried, L. (2012) “Exploring copper(I)-based dye-sensitized solar cells : a complementary experimental and TD-DFT investigation”, Dalton Transactions. Royal Society of Chemistry, 41(46), pp. 14157–14169. doi: 10.1039/c2dt31159c.   edoc
Lutz, S. and Meuwly, M. (2012) “Photodissociation Dynamics of ClCN at Different Wavelengths”, Chemphyschem. Wiley, 13(1), pp. 305–313. doi: 10.1002/cphc.201100575.   edoc
Huang, J. and Meuwly, M. (2012) “Force Field Refinement from NMR Scalar Couplings”, Chemical Physics. Elsevier, 396, pp. 116–123. doi: 10.1016/j.chemphys.2011.09.016.   edoc
Schmid, M., Nogueira, E. S., Monnard, F. W., Ward, T. R. and Meuwly, M. (2012) “Arylsulfonamides as Inhibitors for Carbonic Anhydrase : Prediction & Validation”, Chemical Science. Royal Society of Chemistry, 3(3), pp. 690–700. doi: 10.1039/C1SC00628B.   edoc | Open Access
Plattner, N. and Meuwly, M. (2012) “Quantifying the importance of protein conformation on ligand migration in Myoglobin”, Biophysical Journal. Biophysical Society, 102(2), pp. 333–341. doi: 10.1016/j.bpj.2011.10.058.   edoc
Cazade, P.-A., Lutz, S., Lee, M. W. and Meuwly, M. (2011) “Computational Spectroscopy and Reaction Dynamics”, Chimia. Schweizerische Chemische Gesellschaft, 65(5), pp. 326–329. doi: 10.2533/chimia.2011.326.   edoc | Open Access
Lutz, S. and Meuwly, M. (2011) “Structural characterization of spectroscopic substates in carbonmonoxy neuroglobin”, Faraday Discussions of the Royal Society of Chemistry. Royal Society of Chemistry, 150, pp. 375–390. doi: 10.1039/c0fd00003e.   edoc
Gellrich, U., Huang, J., Seiche, W., Keller, M., Meuwly, M. and Breit, B. (2011) “Ligand Self-Assembling through Complementary Hydrogen-Bonding in the Coordination Sphere of a Transition Metal Center : the 6-Diphenylphosphanylpyridin-2(1H)-one System”, Journal of the American Chemical Society. American Chemical Society, 133(4), pp. 964–975. doi: 10.1021/ja108639e.   edoc
Lee, M. W. and Meuwly, M. (2011) “On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water”, The Journal of Physical Chemistry A. American Chemical Society, 115(20), pp. 5053–5061. doi: 10.1021/jp202503m.   edoc
Zhang, L. and Meuwly, M. (2011) “Stability and Dynamics of Cyclic Diguanylic Acid in Solution”, ChemPhysChem. Wiley, 12(2), pp. 295–302. doi: 10.1002/cphc.201000692.   edoc
Yosa, J. and Meuwly, M. (2011) “Vibrationally Induced Dissociation of Sulfuric Acid (H₂SO₄)”, The Journal of Physical Chemistry A. American Chemical Society, 115(50), pp. 14350–14360.   edoc
Helbing, J., Devereux, M., Nienhaus, K., Nienhaus, G. U., Hamm, P. and Meuwly, M. (2011) “Temperature Dependence of the Heat Diffusivity of Proteins”, The Journal of Physical Chemistry A. American Chemical Society, 116(11), pp. 2620–2628. doi: 10.1021/jp2061877.   edoc
Lutz, S., Tubert-Brohman, I., Yang, Y. and Meuwly, M. (2011) “Water-assisted Proton Transfer in Ferredoxin I”, Journal of Biological Chemistry. American Society for Biochemistry and Molecular Biology , 286(27), pp. 23679–23687. doi: 10.1074/jbc.M111.230003.   edoc | Open Access
Yang, Y. and Meuwly, M. (2010) “A generalized reactive force field for nonlinear hydrogen bonds : hydrogen dynamics and transfer in malonaldehyde”, Journal of Chemical Physics. American Institute of Physics, 133 (6), p. 64503.   edoc | Open Access
Plattner, N., Doll, J. D. and Meuwly, M. (2010) “Spatial averaging for small molecule diffusion in condensed phase environments”, Journal of Chemical Physics. American Institute of Physics, 133 , p. 44506. doi: 10.1063/1.3458639.   edoc | Open Access
Meuwly, M. and Doll, J. D. (2010) “Finite-temperature quantum simulations of mixed rare gas clusters”, Journal of Chemical Physics. American Institute of Physics, 132(23), p. 234315. doi: 10.1063/1.3431080.   edoc | Open Access
Nienhaus, K., Lutz, S., Meuwly, M. and Nienhaus, G. U. (2010) “Structural Identification of Spectroscopic Substates in Neuroglobin”, ChemPhysChem. Wiley, 11(1), pp. 119–129. doi: 10.1002/cphc.200900637.   edoc
Plattner, N., Lee, M. W. and Meuwly, M. (2010) “Structural and Spectroscopic Characterization of Mixed Planetary Ices”, Faraday Discussions of the Royal Society of Chemistry. Royal Society of Chemistry, 147, pp. 217–230. doi: 10.1039/C003487H.   edoc
Devereux, M. and Meuwly, M. (2010) “Force Field Optimization using Dynamics and Ensemble Averaged Data : Vibrational Spectra and Relaxation in Bound MbCO”, Journal of Chemical Information and Modeling. American Chemical Society, 50, pp. 349–357. doi: 10.1021/ci9004404.   edoc
Huang, J. and Meuwly, M. (2010) “Explicit Hydrogen-Bond Potentials and Their Application to NMR Scalar Couplings in Proteins”, Journal of Chemical Theory and Computation. American Chemical Society, 6(2), pp. 467–476. doi: 10.1021/ct9005695.   edoc
Mishra, S. and Meuwly, M. (2010) “Atomistic Simulation of NO Dioxygenation in Group~I Truncated Hemoglobin”, Journal of the American Chemical Society. American Chemical Society, 132, pp. 2968–2982.   edoc
Buffa, G., Tarrini, O., Dore, L. and Meuwly, M. (2010) “Experimental and Theoretical Study of the Broadening and Shifting of N2H+ Rotational Lines by Helium”, ChemPhysChem. Wiley, 11(14), pp. 3141–3145. doi: 10.1002/cphc.201000230.   edoc
Orzechowski, M. and Meuwly, M. (2010) “Dynamics of Water Filaments in Disordered Environments”, The Journal of Physical Chemistry B. American Chemical Society, 114(38), pp. 12203–12212. doi: 10.1021/jp1051003.   edoc
Mishra, S. and Meuwly, M. (2010) “Quantitative Analysis of Ligand Migration from Transition Networks”, Biophysical Journal. Biophysical Society, 99(12), pp. 3969–3978. doi: 10.1016/j.bpj.2010.09.068.   edoc
Devereux, M. and Meuwly, M. (2009) “Structural assignment of spectra by characterization of conformational substates in bound MbCO”, Biophysical Journal. Biophysical Society, 96(11), pp. 4363–4375. doi: 10.1016/j.bpj.2009.01.064.   edoc
Plattner, N. and Meuwly, M. (2009) “Higher order multipole moments for molecular dynamics simulations”, Journal of Molecular Modeling. Springer, 15(6), pp. 687–694. doi: 10.1007/s00894-009-0465-6.   edoc
Mishra, S. and Meuwly, M. (2009) “Nitric oxide dynamics in truncated hemoglobin : docking sites, migration pathways, and vibrational spectroscopy from molecular dynamics simulations”, Biophysical Journal. Biophysical Society, 96(6), pp. 2105–2118. doi: 10.1016/j.bpj.2008.11.066.   edoc
Lutz, S., Nienhaus, K., Nienhaus, G. U. and Meuwly, M. (2009) “Ligand migration between internal docking sites in photodissociated carbonmonoxy neuroglobin”, Journal of Physical Chemistry B. American Chemical Society, 113(46), pp. 15334–15343. doi: 10.1021/jp905673p.   edoc
Devereux, M. and Meuwly, M. (2009) “Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin”, Journal of Physical Chemistry B. American Chemical Society, 113(39), pp. 13061–13070. doi: 10.1021/jp903741v.   edoc
Buffa, G., Dore, L., Tinti, F. and Meuwly, M. (2008) “Experimental and theoretical study of helium broadening and shift of HCO+ rotational lines”, ChemPhysChem. Wiley, 9(15), pp. 2237–2244. doi: 10.1002/cphc.200800369.   edoc
Lammers, S., Lutz, S. and Meuwly, M. (2008) “Reactive force fields for proton transfer dynamics”, Journal of computational chemistry. Wiley, 29(7), pp. 1048–1063. doi: 10.1002/jcc.20864.   edoc
Danielsson, J. and Meuwly, M. (2007) “Molecular dynamics simulations of CN- dynamics and spectroscopy in myoglobin”, ChemPhysChem. Wiley, 8(7), pp. 1077–1084. doi: 10.1002/cphc.200700042.   edoc
Schmid, F. F.-F. and Meuwly, M. (2007) “All-atom simulations of structures and energetics of c-di-GMP-bound and free PleD”, Journal of Molecular Biology. Elsevier, 374(5), pp. 1270–1285. doi: 10.1016/j.jmb.2007.09.068.   edoc
Markert, C., Neuburger, M., Kulicke, K., Meuwly, M. and Pfaltz, A. (2007) “Palladium-catalyzed allylic substitution: reversible formation of allyl-bridged dinuclear palladium(I) complexes”, Angewandte Chemie International Edition. Wiley, 46(31), pp. 5892–5895. doi: 10.1002/anie.200701248.   edoc
Koch, M., Schmid, F. F.-F., Zoete, V. and Meuwly, M. (2006) “Insulin : a model system for nanomedicine?”, Nanomedicine. Elsevier, 1(3), pp. 373–378. doi: 10.2217/17435889.1.3.373.   edoc
Meuwly, M., Becker, O. M., Stote, R. and Karplus, M. (2002) “NO rebinding to myoglobin : a reactive molecular dynamics study”, Biophysical Chemistry. Elsevier, 98(1/2), pp. 183–207. doi: 10.1016/S0301-4622(02)00093-5.   edoc