Ceotto Group


Divide and Conquer ab initio semiclassical molecular dynamics for spectroscopic calculations of complex systems

Given the continuing revolution in "nano" and "bio" technologies, it is urgent for chemists to be able to carry out reliable quantum dynamics simulations of complex molecular systems. The goal of this ERC project named SEMICOMPLEX is to fill the gap between theory and experiment and provide the community with a user-friendly computational tool for nuclear spectra (IR, vibro-electronic, etc.) calculations of very complex systems. Present theoretical methodologies are hampered either by artificial nuclear potential interactions or by local potential perturbation assumptions. The semiclassical molecular dynamics method that I have been pioneering is not affected by these limitations because it is based on ab initio classical trajectories. The nuclear forces can be calculated by any electronic structure software and trajectories can explore the entire potential surface. The remaining challenge is to overcome the exponential scaling of computational power. We adopt a divide-and-conquer strategy to beat the curse of dimensionality. The new method will possibly allows chemists to have a more reliable spectral interpretation in a wider context up to the nanoscale. We are simulating several gas-phase molecules as well as pollutant photodegradation for environmental remediation. We are also looking into the vibro-electronic spectra of carcinogenic molecules adsorbed on TiO2 to better understand their route to photodegradation both by UV and visible light. We are reproducing the spectroscopic properties of molecular nano-texturing of titania films to understand their super-hydrophobic properties and their employment for outdoor cultural heritage preservation.

People

Postdoctoral Fellows

Riccardo Conte (2015-2022)
Marco Cazzaniga (2017-2022)
Chiara Aieta (2017-2022)
Fabio Gabas (2015-2020)
Jaime Suarez (2017-2019)
Gianluca Bertaina (2017-2019)
Marco Micciarelli (2016-2019)
Max Buchholz (2017-2018)
Ágnes Nóra Mahmoud (2015-2016)
Huaqing Li (2015-2016)

PhD Students

Michele Gandolfi (2020-2023)
Giovanni Di Liberto (2015-2018)
Fabio Gabas (2015-2018)

Publications

  • 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)
  • 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)
  • 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)
  • 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)
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  • 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)
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  • 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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  • 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)
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  • 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)
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  • 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)
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  • 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)
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  • R. Conte, F. Gabas, G. Botti, Y. Zhuang, and M. Ceotto*, "Semiclassical vibrational spectroscopy with Hessian databases", J. of Chem. Phys. , 150, 224118 (2019)
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  • M. Micciarelli*, F. Gabas, R. Conte, and M. Ceotto*, "An effective semiclassical approach to IR spectroscopy", J. of Chem. Phys. , 150, 184113 (2019)
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  • 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)
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  • 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)
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  • 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 front 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)
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  • 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)
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  • G. Di Liberto, R. Conte, M. Ceotto*, "Divide and conquer” semiclassical molecular dynamics: An application to water clusters", J. Chem Phys. , 148, 104302 (2018)
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  • G. Di Liberto, R. Conte, M. Ceotto*, ""Divide and Conquer" Semiclassical Molecular Dynamics: A practical method for Spectroscopic calculations of High Dimensional Molecular Systems", J. Chem Phys. , 148, 014307 (2018)
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  • M. Buchholz, F. Grossmann, M. Ceotto*, "Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra", J. Chem Phys. , 147, 164110 (2017)
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  • 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)
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  • Michele Ceotto, Giovanni Di Liberto, and Riccardo Conte, "Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems", Phys. Rev. Lett. 119, 010401 (2017)
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  • Fabio Gabas, Riccardo Conte, and Michele Ceotto, "On-the-fly ab initio Semiclassical Calculation of Glycine Vibrational Spectrum", J. Chem. Theory Comput. 13, 2378-2388 (2017)
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  • Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G. Acres, Kevin C. Prince, Roberto Bellani, Guido Soliveri, and Silvia 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)
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  • Giovanni Di Liberto and Michele Ceotto, "The importance of the pre-exponential factor in semiclassical molecular dynamics", J. Chem. Phys., 145, 144107 (2016)
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  • Chiara Aieta, Giovanni Di Liberto, Fabio Gabas, Riccardo Conte, and Michele Ceotto, "Theoretical chemistry and sustainable growth: A trip on board of a nano-engine conducted by Martin Karplus", Nuova Energia 2, (2016)
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  • Max Buchholz, Frank Grossmann, and Michele Ceotto*, "Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations", J. Chem. Phys., 144, 094102 (2016)
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    ERC Seminars

    Januray 22nd, 2019

    Prof. Dimitrii V. Shalashilin from University of Leeds (UK), gave a seminar titled “Trajectory guided basis sets of Coherent States for quantum dynamics” hr. 15.30, Aula G15, Settore Didattico Golgi

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    13rd April 2018

    Prof. Matteo Tommasini from Dipartimento di Chimica, Materiale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, gives a seminar titled "Vibrational fingerprints of molecular structure: the case of Polycyclic Aromatic Hydrocarbons" hr. 11:00, Aula Montanari, Dipartimento di Chimica

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    28th February 2018

    Prof. Chiara Castiglioni from Dipartimento di Chimica, Materiale e Ingegneria Chimica Giulio Natta, Politecnico di Milano, gives a seminar titled "Spettroscopia vibrazionale per la scienza dei materiali: sinergie tra l’osservazione sperimentale e la modellazione teorica dello spettro" hr. 11:00, Aula Bianchi, Dipartimento di Chimica

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    2nd February 2018

    Dr. Frank Grossmann from Institut fuer Theoretische Physik, Technische Universitaet Dresden, gives a seminar titled "Semiclassical initial value representations: Basics and applications to quantum dissipation" hr. 11:00, Aula Montanari, Dipartimento di Chimica

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    14th March 2017

    Dr. Lorenzo Mino from University of Turin gives a seminar titled "Catalysis and photocatalysis on TiO2 nanoparticles: a surface science approach" hr. 14:30, Aula 302, Settore Didattico Celoria

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    19th January 2017

    Dr. Huaqing Li gives a seminar titled "Keep Dynamical Quantum Effect in Multi-dimensional MD" hr. 14:30, Aula Bianchi, Dipartimento di Chimica

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    28th November 2016

    Dr. Jaime Suarez gives a seminar titled "GridTDSE: Cartesian coordinate-based wave packet propagations in QMD" hr. 14:30, Aula Bianchi, Dipartimento di Chimica

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    Job Openings

    The project is ended.