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  • D. Moscato, G. Mandelli, M. Bondanza, F. Lipparini*, R. Conte, B. Mennucci, and M. Ceotto*, "Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine", J. Am. Chem. Soc., 146, (12) 8179-8188 (2024)


  • G. Botti, M. Ceotto, R. Conte*, "Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations", J. Phys. Chem. Lett., 14, (40) 8940-8947 (2023)
  • M. Gandolfi, M. Ceotto*, "Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings", J. Chem. Theory Comput., 19, (18) 6093-6108 (2023)
  • D. Barbiero, G. Bertaina, M. Ceotto, R. Conte*, "Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region", J. Chem. Phys. A, 127, (30) 6213-6221 (2023)
  • D. Meroni, C. Cionti, L. Silvestrini, N. Gal, M. Cazzaniga, M. Ceotto, G. Buccella, L. Lo Presti*, G. Cappelletti, "Oxygen vacancies in the Spotlight: On the engineering of intrinsic defects in highly defective TiO 2 photocatalysts", . Phot. Chem. Phot. Biol. A: Chemistry, 444, 114916 (2023)
  • R. Conte*, C. Aieta, G. Botti, M. Cazzaniga, M. Gandolfi, C. Lanzi, G. Mandelli, D. Moscato, M. Ceotto*, "Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities", Theoretical Chemistry Accounts, 142, (5) 1-11 (2023)
  • T. L. Fischer, M. Bödecker, S. M Schweer, J. Dupont, V. Lepère, A. Zehnacker- Rentien, M. A Suhm, B. Schröder, T. Henkes, D. M Andrada, R. M Balabin, H. Kisan Singh, H. Pratim Bhattacharyya, M. Sarma, S. Käser, K. Töpfer, L. I. Vazquez-Salazar, E. D. Boittier, M. Meuwly, G. Mandelli, C. Lanzi, R. Conte, M. Ceotto, F. Dietrich, V. Cisternas, R. Gnanasekaran, M. Hippler, M. Jarraya, M. Hochlaf, N. Viswanathan, T. Nevolianis, G. Rath, W. A. Kopp, K. Leonhard, R. A. Mata*, "The first HyDRA challenge for computational vibrational spectroscopy", Phys. Chem. Chem. Phys., 25, 22089-22102 (2023)
  • D. Moscato, R. Conte*, M. Ceotto*, "Vibrational spectroscopy simulation of solvation effects on a G-quadruplex", J. Biomol. Struct. Dyn., 1-11 (2023)
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  • L. Mino*, M. Cazzaniga, F. Moriggi, M. Ceotto*, "Elucidating NOx SurfaceChemistry at the Anatase (101) Surface in TiO2 Nanoparticles", J. Phys. Chem. C, 127, 437-449 (2023)


  • M. Cazzaniga*, M. Micciarelli, F. Gabas, F. Finocchi, M. Ceotto*, "Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption", J. Phys. Chem. C, 126, 12060-12073 (2022)
  • F. Gabas, R. Conte, M. Ceotto*, "Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation", J. Phys. Chem. Lett., 13, (5) 13150-1355 (2022)
  • G. Mandelli, C. Aieta, and M. Ceotto*, "Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory", J. Chem. Theory Comput., 18, (2) 623-637 (2022)
  • G. Schwaab, R. Pérez de Tudela, D. Mani, N. Pal, T. Kumar Roy, F. Gabas, R. Conte, L. Durán Caballero, M. Ceotto, D. Marx, M. Havenith*, "Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules", Phys. Rev. Lett. 128, (3) 033001 (2022)
  • R. Conte* and M. Ceotto*, "Semiclassical vibrational dynamics for molecular and supra-molecular systems", book chapter in Vibrational Dynamics of Molecules, World Scientific Publishing Co., 379-415 (2022)


  • G. Botti, M. Ceotto, and R. Conte*, "On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules", J. Chem. Phys. 155, 234102 (2021)
  • M. Gandolfi and M. Ceotto*, "Unsupervised Machine Learning Neural Gas Lagorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics", J. Chem. Theory Comput. 17, (11) 6733-6746 (2021)
  • M. Ceotto, "Qual è la più piccola goccia d’acqua?", Istituto Lombardo - Accademia di Scienze e Lettere - Rendiconti di Scienze, 155,(2021)
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  • E. Fallacara, P. Depondt, S. Huppert, M. Ceotto*, F. Finocchi, "Thermal andNuclear Quantum Effects at the Antiferroelectric to Paraelectric Phase Transition in KOH and KOD Crystals", J Phys. Chem. C 125, (40) 22328-22334 (2021)
  • A. Rognoni. R. Conte, and M. Ceotto*, "Caldeira–Leggett model vs ab initiopotential: A vibrational spectroscopy test ofwater solvation", J. Chem. Phys. 154, 094106 (2021)
  • A. Rognoni, R. Conte, and M. Ceotto*, "How many water molecules are needed to solvate one?", Chem. Sci. 12, 2060 (2021) (featured in Chemistry World )
  • L. Lo Presti, V. Pifferi, G. Di Liberto, G. Cappelletti, L. Falciola, G. Cerrato , and M. Ceotto*, "Direct measurement and modeling of spontaneous charge migration across anatase–brookite nanoheterojunctions", J. Mater. Chem. A 9, 7782-7790 (2021)


  • C. Aieta, M. Micciarelli, G. Bertaina, and M. Ceotto*, "Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics", J. Chem. Phys. 153, 214117 (2020)
  • M. Gandolfi, A. Rognoni, C. Aieta, R. Conte, and M. Ceotto*, "Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide", J. Chem. Phys. 153, 204104 (2020)
  • C. Aieta, M. Micciarelli, G. Bertaina, and M. Ceotto*, "Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine", Nature Communications 11(1), 1-9 (2020)
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  • R. Conte, and M. Ceotto, "Semiclassical molecular dynamics for spectroscopic calculations", Quantum Chemistry and Dynamics of Excited States: Methods and Applications, Wiley Online Library 595-628 (2020)
  • F. Gabas, R. Conte, and M. Ceotto*, "Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields", J. of Chemical Theory and Computation , 16, 3476-3485 (2020)
  • M. Cazzaniga, M. Micciarelli, F. Moriggi, A. Mahmoud, F. Gabas, and M. Ceotto*, "Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach", J. of Chem. Phys. , 152, 104104 (2020)
  • R. Conte*, G. Botti, and M. Ceotto, "Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde", Vibrational Spectroscopy , 106, 103015 (2020)


  • R. Conte*, L. Parma, C. Aieta, A. Rognoni, and M. Ceotto*, "Improved semiclassical dynamics through adiabatic switching trajectory sampling", J. of Chem. Phys. , 151, 214107 (2019)
  • G. Bertaina, G. Di Liberto, and M. Ceotto*, "Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation", J. of Chem. Phys. , 151, 114307 (2019)
  • R. Conte, F. Gabas, G. Botti, Y. Zhuang, and M. Ceotto*, "Semiclassical vibrational spectroscopy with Hessian databases", J. of Chem. Phys. , 150, 224118 (2019)
  • F. Gabas, G. Di Liberto, and M. Ceotto*, "Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics", J. of Chem. Phys. , 150, 224107 (2019)
  • M. Micciarelli*, F. Gabas, R. Conte, and M. Ceotto*, "An effective semiclassical approach to IR spectroscopy", J. of Chem. Phys. , 150, 184113 (2019)
  • C. Aieta, F. Gabas, and M. Ceotto*, "Parallel Implementation of Semiclassical Transition State Theory", J. Chem. Theory Comput. , 15, 2142-2153 (2019)


  • M. Buchholz, E. Fallacara, F. Gottwald, M. Ceotto,F. Grossmann*, S. D.Ivanov*, "Herman-Kluk propagator is free from zero-point energy leakage", Chem. Phys. , 515, 231-235 (2018)
  • X. Ma, G. Di Liberto, R. Conte, W. L. Hase*, and M. Ceotto*, "A quantum mechanical insight into SN2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl-...CH3Cl pre-reaction complex with the VENUS suite of codes", J. of Chem. Phys. , 149, 164113 (2018)
  • F. Gabas, G. Di Liberto, R. Conte*, and M. Ceotto*, "Protonated glycine supramolecular systems: the need for quantum dynamics", Chemical Science 9 (41), 7885-8026 (2018); This article is part of the themed collections: ChemSci Pick of the Week collection, 2018 Chemical Science HOT Article collection, and get the journal cover
  • M. Micciarelli*, R. Conte, J. Suarez, and M. Ceotto*, "Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics", J. of Chem. Phys. , 149, 064115 (2018)
  • M. Buchholz, F. Grossmann, and M. Ceotto*, "Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra", J. of Chem. Phys. , 148, 114107 (2018)
  • G. Di Liberto, R. Conte, M. Ceotto*, "Divide and conquer semiclassical molecular dynamics: An application to water clusters", J. Chem Phys. , 148, 104302 (2018)
  • G. Di Liberto, R. Conte, M. Ceotto*, "Application of the mixed time- averaging semiclassical initial value representation method to complex molecular spectra", J. Chem Phys. , 148, 014307 (2018)


  • M. Buchholz, F. Grossmann, M. Ceotto*, "'Divide and conquer' semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems", J. Chem Phys. , 147, 164110 (2017)
  • G. Di Liberto, V. Pifferi, L. Lo Presti*, M. Ceotto*, and L. Falciola*, "Atomistic Explanation for Interlayer Charge Transfer in Metal–Semiconductor Nanocomposites:The Case of Silver and Anatase", J. Phys. Chem. Lett. 8, 5372-5377 (2017)
  • M. Ceotto*, G. Di Liberto, and R. Conte, "Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems", Phys. Rev. Lett. 119, 010401 (2017)
  • C. Aieta, M. Ceotto*, "A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral", J. Chem. Phys. 146, 214115 (2017)
  • F. Gabas, R. Conte, and M. Ceotto*, "On-the-fly ab initio Semiclassical Calculation of Glycine Vibrational Spectrum", J. Chem. Theory Comput. 13, 2378-2388 (2017)
  • D. Meroni*, L. Lo Presti*, G. Di Liberto, M. Ceotto*, R. G. Acres, K. C. Prince, R. Bellani, G. Soliveri, and S. Ardizzone, "A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study", J. Phys. Chem. C, 121 , 430-440 (2017)


  • M. Buchholz, F. Grossmann, M. Ceotto*, "Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations", J. Chem Phys. , 144, 094102 (2016)
  • C. Aieta, F. Gabas, M. Ceotto*, "An Efficient Computational Approach for the Calculation of the Vibrational Density of States", J. Phys. Chem. A 120 (27), 4853-4862 (2016)
  • M. Orlandi, M. Ceotto*, M. Benaglia*, "Kinetics versus thermodynamics in the proline catalyzed aldol reaction", Chemical Science 7 (8), 5421-5427 (2016)
  • C. Aieta, G. Di Liberto, F. Gabas, R. Conte, and M. Ceotto*, "Theoretical chemistry and sustainable growth: A trip on board of a nano-engine conducted by Martin Karplus", Nuova Energia 2, (2016)
  • G. Di Liberto, M. Ceotto*, "The importance of the pre-exponential factor in semiclassical molecular dynamics", J. Chem. Phys. 145, 144107 (2016)


  • L. Rimoldi, C. Ambrosi, G. Di Liberto, L. Lo Presti*, M. Ceotto, C. Oliva, D. Meroni, S. Cappelli, G. Cappelletti, G. Soliveri, S. Ardizzone, "Impregnation versus Bulk Synthesis: How the Synthetic Route Affects the Photocatalytic Efficiency of Nb/Ta:N Codoped TiO2 Nanomaterials" J. Chem. Phys. C, 119, 24104-24115 (2015)


  • F. Spadavecchia*, M. Ceotto, L. Lo Presti, C. Aieta, I. Biraghi, D. Meroni, S. Ardizzone, G. Cappelletti, "Second Generation Nitrogen Doped Titania Nanoparticles: A Comprehensive Electronic and Microstructural Picture", Chi. J. of Chemistry, 32 (12), 1195-1293 (2014)
  • C. Marchiori, G. Di Liberto, G. Soliveri, L. Loconte, L. Lo Presti*, D. Meroni*, M. Ceotto, C. Oliva, S. Cappelli, G. Cappelletti, C. Aieta, S. Ardizzone, "Unraveling the Cooperative Mechanism of Visible-light Absorption in Bulk N, Nb Codoped TiO2 Powders of Nanomaterials", J. Phys. Chem C, 118, 24152-24164 (2014)
  • S. Mandra, J. Schrier, M. Ceotto*, "Helium Isotope Enrichment by Resonant Tunneling Through Nanoporous Graphene Bilayers" J. Phys. Chem. A, 118 (33), 6457-6465 (2014)
  • D. Tamascelli, F.S. Dambrosio, R. Conte, M. Ceotto*, "Graphics Processing Units Accelerated Semiclassical Initial Value Representation Molecular Dynamics", J. Chem Phys., 140, 174109 (2014)
  • L. Lo Presti*, M. Ceotto, F. Spadavecchia, G. Cappelletti, D. Meroni, R.A. Acres, and S. Ardizzone, "Role of the Nitrogen Source in Determining Structure and Morphology of N-Doped Nanocrystalline TiO2", J. Phys. Chem C, 118, 4797-4807 (2014)


  • M. Ceotto*, C. Manuali, and A. Manfredi, "Massive implementation of the European Chemistry Test at University of Milan", Virtual Innovation, Research, Teaching & Learning Communities. - ISSN 2279-8773. - 4 (2013)
  • R. Conte, A. Aspuru-Guzik, M. Ceotto*, "Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories", J. Phys. Chem. Lett., 4, 3407−3412 (2013)
  • S. Mandra, S. Valleau, and M. Ceotto*, "Deep Nuclear Resonant Tunneling Thermal Rate Constant Calculations", Int. J. of Quantum Chemistry, 113 (12), 1722-1734 (2013)
  • M. Ceotto*, Y. Zhuang and W.L. Hase, "Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme", J. Chem. Phys. 138, 054116 (2013)
  • F. Spadavecchia*, S. Ardizzone, G. Cappelletti, L. Falciola, M. Ceotto, and D. Lotti, "Investigation and optimization of photocurrent transient measurements on nano-TiO2", J. of Applied Electrochem. 43 (2), 217-225 (2013)
  • Y. Zhuang*, M. R. Siebert, W.L. Hase, K.G. Kay, M. Ceotto*, "Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations" J. Chem. Theory and Computation, 9 (1), 54-64 (2013)
  • G. Cappelletti*, S. Ardizzone, D. Meroni, G. Soliveri, M. Ceotto, C. Biaggi, M. Benaglia, L. Raimondi, "Wettability of bare and fluorinated silanes: A combined approach based on surface free energy evaluations and dipole moment calculations", J. of Colloid and Interface Science 389, 284-291 (2013)


  • F. Spadavecchia*, G. Cappelletti, S. Ardizzone, M. Ceotto, M. S. Azzola, L. Lo Presti, G. Cerrato, L. Falciola, "Role of Pr on the Semiconductor Properties of Nanotitania. An Experimental and First-Principles Investigation", J. Phys. Chem C 116 (43), 23083-23093 (2012)
  • M. Ceotto*, L. Lo Presti*, G. Cappelletti, D. Meroni, F. Spadavecchia, R. Zecca, M. Leoni, P. Scardi, S. Ardizzone, "About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach" J. Chem. Phys. C 116 (2), 1764-1771, (2012)


  • M. Ceotto, "Vibration-assisted tunneling: a semiclassical instanton approach", Mol. Phy. 110 (9-19), Special Issue 547-559 (2011)
  • M. Ceotto*, G.F. Tantardini, A. Aspuru-Guzik, "Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions", J. Chem. Phys. 135 (21), 214108 (2011)
  • D. Meroni*, S. Ardizzone, G. Cappelletti, M. Ceotto, M. Ratti, R. Annunziata, M. Benaglia, L. Raimondi,"Interplay between Chemistry and Texture in Hydrophobic TiO2 Hybrids", J. Chem. Phys. C 115 (38), 18649-18658 (2011)
  • M. Ceotto*, S. Valleau, G.F. Tantardini, A. Aspuru-Guzik, "First principles semiclassical calculations of vibrational eigenfunctions", J. Chem. Phys. 134 (23), 234103 (2011)
  • F. Spadavecchia*, G. Cappelletti, S.Ardizzone, M. Ceotto, L. Falciola, "Electronic Structure of Pure and N-Doped TiO2 Nanocrystals by Electrochemical Experiments and First Principles Calculations", J. Phys. Chem. C 155 (14), 6381-6391 (2011)
  • D. Meroni*, S. Ardizzone, G. Cappelletti, C. Oliva, M. Ceotto, D. Poelman, H. Poelman, "Photocatalytic removal of ethanol and acetaldehyde by N-promoted TiO2 films: The role of the different nitrogen sources", Catalysis Today 161 (1), 169-174 (2011)


  • M. Ceotto*, D. Dell'Angelo, G.F. Tantardini, "Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100)", J. Chem. Phys. 133 (5), 054701 (2010)
  • M. Ceotto*, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, "Multiple coherent states for first-principles semiclassical initial values representation molecular dynamics", J. Chem. Phys. 130, 234113 (2009)
  • M. Ceotto*, S. Atahan, S. Shim, G. F. Tantardini, and A. Aspuru-Guzik, "First-principles semiclassical initial value representation molecular dynamics", Phys. Chem. Chem. Phys. 11, 3861 (2009)
  • M. Ceotto*, G. F. Tantardini, S. Atahan, A. Aspuru-Guzik, "First-principles implementation of semiclassical initial value representation molecular dynamics", Multidimensional Quantum Mechanics with Trajectories, pg.s-8-16, Ed. D. Shalashilin and M. Miranda (CCP6, University of Leeds, 2008) ISBN 978-0-9545289-8-0
  • M. Ceotto, G. S. Ayton, G. A. Voth*, "Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems", J. Chem. Theory Comput. 4, 560 (2008)
  • M. Ceotto "Semiclassical and Quantum Instanton approximations for thermal rate constants of chemical reactions", Ph.D. Dissertation Thesis (337 pages), edit by the "University of California at Berkeley" (copyright © 2005 by Michele Ceotto)
  • M. Ceotto, S. Yang, W. H. Miller*. "Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero" J. Chem. Phys. 122, 044109 (2005)
  • M. Ceotto, W. H. Miller*. "Test of the quantum instanton approximation for thermal rate constants for some collinear reactions" J. Chem. Phys. 120, 6356 (2004)
  • W. H. Miller*, Y. Zhao, M. Ceotto, S. Yang. "Quantum instanton approximation for thermal rate constants of chemical reactions" J. Chem. Phys. 119, 1329 (2003)
  • M. Ceotto, A. García-Vela*. "A reduced-dimensionality quantum model which incorporates the full-dimensional energy of the system. Application to the vibrational predissociation of Cl2-Ne2" J. Chem. Phys. 115, 2146 (2001)
  • M. Ceotto, F. A. Gianturco*. "Internal coordinate couplings and symmetry properties: the search of a conical seam in the protonated oxygen" J. Phys. Chem. A 105, 5197 (2001)
  • M. Ceotto, F. A. Gianturco*. "Gas-phase proton affinity of ozone: a computational test of the experimental mechanism" J. Mol. Struc.-Theochem 543, 115 (2001)
  • M. Ceotto, F. A. Gianturco*. "Charge-transfer effects in the gas-phase protonation of ozone: locating the conical intersections" J. Chem. Phys. 112, 5820 (2000) 13
  • M. Ceotto, F. A. Gianturco, D. M. Hirst*. "Protonated ozone: structures, energetics and nonadiabatic effects" J. Phys. Chem. A 103, 9984 (1999) 48