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

Publications

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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 17, 2021, Page(s) 6733-6746, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00707

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, 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, 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, 18, 2022, Page(s) 623-637, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c01143

Semiclassical Molecular Dynamics for Spectroscopic Calculations

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