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

Project Information

SEMICOMPLEX

Grant agreement ID: 647107

DOI

10.3030/647107

Project closed

EC signature date 18 March 2015

Start date 1 November 2015

End date 30 April 2022

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 899 973,00

EU contribution

€ 1 899 973,00

Coordinated by

UNIVERSITA DEGLI STUDI DI MILANO
Italy

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (34)

Caldeira–Leggett model vs ab initiopotential: A vibrational spectroscopy test ofwater solvation

Author(s): Alessandro Rognoni, Riccardo Conte, Michele Ceotto
Published in: Journal of Chemical Physics, Issue 154, 2021, Page(s) 094106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0040494

Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules

Author(s): 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
Published in: Physical Review Letters, Issue 128, 2022, Page(s) 033001, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.128.033001

Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide

Author(s): Michele Gandolfi, Alessandro Rognoni, Chiara Donatella Aieta, Riccardo Conte, Michele Ceotto
Published in: Journal of Chemical Physics, Issue 153, 2020, Page(s) 204104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0031892

“Direct measurement and modeling of spontaneous charge migration across anatase–brookite nanoheterojunctions”

Author(s): Leonardo Lo Presti, Valentina Pifferi, Giovanni Di Liberto, Giuseppe Cappelletti, Luigi Falciola, Giuseppina Cerrato, Michele Ceotto
Published in: Journal of Material Chemistry A, Issue 9, 2021, Page(s) 7782-7790, ISSN 2050-7488
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1ta01040a

How many water molecules are needed to solvate one?

Author(s): Alessandro Rognoni, Riccardo Conte, Michele Ceotto
Published in: Chemical Sciences, Issue 12, 2021, Page(s) 2060, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0sc05785a

Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields

Author(s): Fabio Gabas, Riccardo Conte, Michele Ceotto
Published in: Journal of Chemical Theory and Computation, Issue 16, 2020, Page(s) 3476-3485, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00127

Atomistic Explanation for Interlayer Charge Transfer in Metal–Semiconductor Nanocomposites: The Case of Silver and Anatase

Author(s): Giovanni Di Liberto, Valentina Pifferi, Leonardo Lo Presti, Michele Ceotto, Luigi Falciola
Published in: The Journal of Physical Chemistry Letters, Issue 8 (21), 2017, Page(s) 5372-5377, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.7b02555

Semiclassical “Divide-and-Conquer” Method for Spectroscopic Calculations of High Dimensional Molecular Systems

Author(s): Michele Ceotto, Giovanni Di Liberto, Riccardo Conte
Published in: Physical Review Letters, Issue 119/1, 2017, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.119.010401

Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra

Author(s): Max Buchholz, Frank Grossmann, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 147/16, 2017, Page(s) 164110, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4998510

“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems

Author(s): Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 148/1, 2018, Page(s) 014307, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5010388

Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations

Author(s): Max Buchholz, Frank Grossmann, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 144/9, 2016, Page(s) 094102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4942536

“Divide-and-conquer” semiclassical molecular dynamics: An application to water clusters

Author(s): Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 148/10, 2018, Page(s) 104302, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5023155

Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra

Author(s): Max Buchholz, Frank Grossmann, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 148/11, 2018, Page(s) 114107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5020144

Protonated glycine supramolecular systems: the need for quantum dynamics

Author(s): Fabio Gabas, Giovanni Di Liberto, Riccardo Conte, Michele Ceotto
Published in: Chemical Science, Issue 9/41, 2018, Page(s) 7894-7901, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/C8SC03041C

Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics

Author(s): Marco Micciarelli, Riccardo Conte, Jaime Suarez, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 149/6, 2018, Page(s) 064115, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5041911

A quantum mechanical insight into S N 2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl − ⋯CH 3 Cl pre-reaction complex with the VENUS suite of codes

Author(s): Xinyou Ma, Giovanni Di Liberto, Riccardo Conte, William L. Hase, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 149/16, 2018, Page(s) 164113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5054399

The importance of the pre-exponential factor in semiclassical molecular dynamics

Author(s): Giovanni Di Liberto, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 145/14, 2016, Page(s) 144107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.4964308

Herman-Kluk propagator is free from zero-point energy leakage

Author(s): Max Buchholz, Erika Fallacara, Fabian Gottwald, Michele Ceotto, Frank Grossmann, Sergei D. Ivanov
Published in: Chemical Physics, Issue 515, 2018, Page(s) 231-235, ISSN 0301-0104
Publisher: Elsevier BV
DOI: 10.1016/j.chemphys.2018.06.008

A Close Look at the Structure of the TiO 2 -APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study

Author(s): Daniela Meroni, Leonardo Lo Presti, Giovanni Di Liberto, Michele Ceotto, Robert G. Acres, Kevin C. Prince, Roberto Bellani, Guido Soliveri, Silvia Ardizzone
Published in: The Journal of Physical Chemistry C, Issue 121/1, 2016, Page(s) 430-440, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.6b10720

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

Author(s): Fabio Gabas, Riccardo Conte, Michele Ceotto
Published in: Journal of Chemical Theory and Computation, 2017, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.6b01018

Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation

Author(s): G. Bertaina, G. Di Liberto, M. Ceotto
Published in: The Journal of Chemical Physics, Issue 151/11, 2019, Page(s) 114307, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5114616

Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics

Author(s): Fabio Gabas, Giovanni Di Liberto, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 150/22, 2019, Page(s) 224107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5100503

Semiclassical vibrational spectroscopy with Hessian databases

Author(s): Riccardo Conte, Fabio Gabas, Giacomo Botti, Yu Zhuang, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 150/24, 2019, Page(s) 244118, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5109086

An effective semiclassical approach to IR spectroscopy

Author(s): Marco Micciarelli, Fabio Gabas, Riccardo Conte, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 150/18, 2019, Page(s) 184113, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5096968

Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach

Author(s): Marco Cazzaniga, Marco Micciarelli, Francesco Moriggi, Agnes Mahmoud, Fabio Gabas, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 152/10, 2020, Page(s) 104104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5142682

Improved semiclassical dynamics through adiabatic switching trajectory sampling

Author(s): Riccardo Conte, Lorenzo Parma, Chiara Aieta, Alessandro Rognoni, Michele Ceotto
Published in: The Journal of Chemical Physics, Issue 151/21, 2019, Page(s) 214107, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5133144

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

Author(s): Fabio Gabas, Riccardo Conte, Michele Ceotto
Published in: Journal of Physical Chemistry Letters, Issue 13, 2022, Page(s) 1350-1355, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c04087

Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics

Author(s): Chiara Aieta, Marco Micciarelli, Gianluca Bertaina, Michele Ceotto
Published in: Journal of Chemical Physics, Issue 153, 2020, Page(s) 214117, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0031391

Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine

Author(s): Chiara Aieta, Marco Micciarelli, Gianluca Bertaina, Michele Ceotto
Published in: Nature Communications, Issue 11, 2020, Page(s) 1-9, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-18211-3

Unsupervised Machine Learning Neural Gas algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics

Author(s): Michele Gandolfi, Michele Ceotto
Published in: Journal of Chemical Theory and Computation, Issue 17, 2021, Page(s) 6733-6746, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00707

Qual è la più piccola goccia d'acqua?

Author(s): Michele Ceotto
Published in: Istituto Lombardo-Accademia di Scienze e Lettere-Rendiconti di Scienze, Issue 155, 2021, Page(s) 1-24, ISSN 2384-9150
Publisher: Istituto Lombardo-Accademia di Scienze e Lettere

On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules”, J. Chem Phys. 155, 234102 (2021);

Author(s): Giacomo Botti, Michele Ceotto, Riccardo Conte
Published in: Journal of Chemical Physics, Issue 155, 2021, Page(s) 234102, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0075220

Thermal and Nuclear Quantum Effects at the Antiferroelectric to Paraelectric Phase Transition in KOHand KOD Crystals

Author(s): Erika Fallacara, Philippe Depondt, Simon Huppert, Michele Ceotto, Fabio Finocchi
Published in: Journal of Physical Chemistry C, Issue 125, 2021, Page(s) 22328-22334, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.1c06953

Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory

Author(s): Giacomo Mandelli, Chiara Aieta, Michele Ceotto
Published in: Journal of Chemical Theory and Computation, Issue 18, 2022, Page(s) 623-637, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01143

Book chapters (1)

Semiclassical Molecular Dynamics for Spectroscopic Calculations

Author(s): Riccardo Conte, Michele Ceotto
Published in: Quantum Chemistry and Dynamics of Excited States: Methods and Applications, Issue 19, 2021, Page(s) 595-628, ISBN 9781119417774
Publisher: Wiley Online Library
DOI: 10.1002/9781119417774.ch19