Publications

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2024

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)

2023

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)

2022

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)

2021

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)

2020

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)

2019

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)

2018

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)

2017

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)

2016

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)

2015

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)

2014

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)

2013

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)

2012

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)

2011

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