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Michele Ceotto, Ph.D. - Publications

Affiliations: 
2000-2005 University of California, Berkeley, Berkeley, CA, United States 
Area:
theoretical chemistry
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Botti G, Ceotto M, Conte R. Investigating the Spectroscopy of the Gas Phase Guanine-Cytosine Pair: Keto versus Enol Configurations. The Journal of Physical Chemistry Letters. 14: 8940-8947. PMID 37768143 DOI: 10.1021/acs.jpclett.3c02073  0.662
2023 Gandolfi M, Ceotto M. Molecular Dynamics of Artificially Pair-Decoupled Systems: An Accurate Tool for Investigating the Importance of Intramolecular Couplings. Journal of Chemical Theory and Computation. 19: 6093-6108. PMID 37698951 DOI: 10.1021/acs.jctc.3c00553  0.32
2023 Fischer TL, Bödecker M, Schweer SM, Dupont J, Lepère V, Zehnacker-Rentien A, Suhm MA, Schröder B, Henkes T, Andrada DM, Balabin RM, Singh HK, Bhattacharyya HP, Sarma M, Käser S, ... ... Ceotto M, et al. The first HyDRA challenge for computational vibrational spectroscopy. Physical Chemistry Chemical Physics : Pccp. 25: 22089-22102. PMID 37610422 DOI: 10.1039/d3cp01216f  0.672
2023 Barbiero D, Bertaina G, Ceotto M, Conte R. Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region. The Journal of Physical Chemistry. A. PMID 37477983 DOI: 10.1021/acs.jpca.3c02902  0.604
2023 Moscato D, Gabas F, Conte R, Ceotto M. Vibrational spectroscopy simulation of solvation effects on a G-quadruplex. Journal of Biomolecular Structure & Dynamics. 1-11. PMID 36856120 DOI: 10.1080/07391102.2023.2180435  0.677
2022 Cazzaniga M, Micciarelli M, Gabas F, Finocchi F, Ceotto M. Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 126: 12060-12073. PMID 35928238 DOI: 10.1021/acs.jpcc.2c02137  0.447
2022 Schwaab G, Pérez de Tudela R, Mani D, Pal N, Roy TK, Gabas F, Conte R, Durán Caballero L, Ceotto M, Marx D, Havenith M. Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules. Physical Review Letters. 128: 033001. PMID 35119904 DOI: 10.1103/PhysRevLett.128.033001  0.559
2022 Gabas F, Conte R, Ceotto M. Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation. The Journal of Physical Chemistry Letters. 13: 1350-1355. PMID 35109652 DOI: 10.1021/acs.jpclett.1c04087  0.662
2022 Mandelli G, Aieta C, Ceotto M. Heavy Atom Tunneling in Organic Reactions at Coupled Cluster Potential Accuracy with a Parallel Implementation of Anharmonic Constant Calculations and Semiclassical Transition State Theory. Journal of Chemical Theory and Computation. PMID 34995057 DOI: 10.1021/acs.jctc.1c01143  0.313
2021 Botti G, Ceotto M, Conte R. On-the-fly adiabatically switched semiclassical initial value representation molecular dynamics for vibrational spectroscopy of biomolecules. The Journal of Chemical Physics. 155: 234102. PMID 34937370 DOI: 10.1063/5.0075220  0.702
2021 Gandolfi M, Ceotto M. Unsupervised Machine Learning Neural Gas Algorithm for Accurate Evaluations of the Hessian Matrix in Molecular Dynamics. Journal of Chemical Theory and Computation. 17: 6733-6746. PMID 34705463 DOI: 10.1021/acs.jctc.1c00707  0.363
2021 Rognoni A, Conte R, Ceotto M. Caldeira-Leggett model vs ab initio potential: A vibrational spectroscopy test of water solvation. The Journal of Chemical Physics. 154: 094106. PMID 33685187 DOI: 10.1063/5.0040494  0.655
2020 Rognoni A, Conte R, Ceotto M. How many water molecules are needed to solvate one? Chemical Science. 12: 2060-2064. PMID 34163968 DOI: 10.1039/d0sc05785a  0.63
2020 Aieta C, Bertaina G, Micciarelli M, Ceotto M. Representing molecular ground and excited vibrational eigenstates with nuclear densities obtained from semiclassical initial value representation molecular dynamics. The Journal of Chemical Physics. 153: 214117. PMID 33291909 DOI: 10.1063/5.0031391  0.471
2020 Gandolfi M, Rognoni A, Aieta C, Conte R, Ceotto M. Machine learning for vibrational spectroscopy via divide-and-conquer semiclassical initial value representation molecular dynamics with application to N-methylacetamide. The Journal of Chemical Physics. 153: 204104. PMID 33261493 DOI: 10.1063/5.0031892  0.651
2020 Aieta C, Micciarelli M, Bertaina G, Ceotto M. Anharmonic quantum nuclear densities from full dimensional vibrational eigenfunctions with application to protonated glycine. Nature Communications. 11: 4348. PMID 32859910 DOI: 10.1038/S41467-020-18211-3  0.556
2020 Gabas F, Conte R, Ceotto M. Semiclassical Vibrational Spectroscopy of Biological Molecules using Force Fields. Journal of Chemical Theory and Computation. PMID 32374992 DOI: 10.1021/Acs.Jctc.0C00127  0.715
2020 Cazzaniga M, Micciarelli M, Moriggi F, Mahmoud A, Gabas F, Ceotto M. Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach. The Journal of Chemical Physics. 152: 104104. PMID 32171221 DOI: 10.1063/1.5142682  0.542
2020 Conte R, Botti G, Ceotto M. Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde Vibrational Spectroscopy. 106: 103015. DOI: 10.1016/J.Vibspec.2019.103015  0.671
2019 Conte R, Parma L, Aieta C, Rognoni A, Ceotto M. Improved semiclassical dynamics through adiabatic switching trajectory sampling. The Journal of Chemical Physics. 151: 214107. PMID 31822104 DOI: 10.1063/1.5133144  0.689
2019 Bertaina G, Di Liberto G, Ceotto M. Reduced rovibrational coupling Cartesian dynamics for semiclassical calculations: Application to the spectrum of the Zundel cation. The Journal of Chemical Physics. 151: 114307. PMID 31542046 DOI: 10.1063/1.5114616  0.53
2019 Conte R, Gabas F, Botti G, Zhuang Y, Ceotto M. Semiclassical vibrational spectroscopy with Hessian databases. The Journal of Chemical Physics. 150: 244118. PMID 31255076 DOI: 10.1063/1.5109086  0.702
2019 Gabas F, Di Liberto G, Ceotto M. Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics. The Journal of Chemical Physics. 150: 224107. PMID 31202241 DOI: 10.1063/1.5100503  0.525
2019 Micciarelli M, Gabas F, Conte R, Ceotto M. An effective semiclassical approach to IR spectroscopy. The Journal of Chemical Physics. 150: 184113. PMID 31091908 DOI: 10.1063/1.5096968  0.705
2019 Aieta C, Gabas F, Ceotto M. A Parallel Implementation of Semiclassical Transition State Theory. Journal of Chemical Theory and Computation. PMID 30822385 DOI: 10.1021/Acs.Jctc.8B01286  0.426
2018 Gabas F, Di Liberto G, Conte R, Ceotto M. Protonated glycine supramolecular systems: the need for quantum dynamics. Chemical Science. 9: 7894-7901. PMID 30542548 DOI: 10.1039/C8Sc03041C  0.687
2018 Ma X, Di Liberto G, Conte R, Hase WL, Ceotto M. A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes. The Journal of Chemical Physics. 149: 164113. PMID 30384681 DOI: 10.1063/1.5054399  0.707
2018 Micciarelli M, Conte R, Suarez J, Ceotto M. Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics. The Journal of Chemical Physics. 149: 064115. PMID 30111132 DOI: 10.1063/1.5041911  0.73
2018 Buchholz M, Grossmann F, Ceotto M. Simplified approach to the mixed time-averaging semiclassical initial value representation for the calculation of dense vibrational spectra. The Journal of Chemical Physics. 148: 114107. PMID 29566505 DOI: 10.1063/1.5020144  0.512
2018 Di Liberto G, Conte R, Ceotto M. "Divide-and-conquer" semiclassical molecular dynamics: An application to water clusters. The Journal of Chemical Physics. 148: 104302. PMID 29544263 DOI: 10.1063/1.5023155  0.686
2018 Di Liberto G, Conte R, Ceotto M. "Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems. The Journal of Chemical Physics. 148: 014307. PMID 29306274 DOI: 10.1063/1.5010388  0.723
2018 Buchholz M, Fallacara E, Gottwald F, Ceotto M, Grossmann F, Ivanov SD. Herman-Kluk propagator is free from zero-point energy leakage Chemical Physics. 515: 231-235. DOI: 10.1016/J.Chemphys.2018.06.008  0.461
2017 Buchholz M, Grossmann F, Ceotto M. Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra. The Journal of Chemical Physics. 147: 164110. PMID 29096490 DOI: 10.1063/1.4998510  0.469
2017 Ceotto M, Di Liberto G, Conte R. Semiclassical "Divide-and-Conquer" Method for Spectroscopic Calculations of High Dimensional Molecular Systems. Physical Review Letters. 119: 010401. PMID 28731742 DOI: 10.1103/Physrevlett.119.010401  0.718
2017 Aieta C, Ceotto M. A quantum method for thermal rate constant calculations from stationary phase approximation of the thermal flux-flux correlation function integral. The Journal of Chemical Physics. 146: 214115. PMID 28595397 DOI: 10.1063/1.4984099  0.418
2017 Gabas F, Conte R, Ceotto M. On-the-fly ab initio Semiclassical Calculation of Glycine Vibrational Spectrum. Journal of Chemical Theory and Computation. PMID 28489368 DOI: 10.1021/Acs.Jctc.6B01018  0.688
2016 Di Liberto G, Ceotto M. The importance of the pre-exponential factor in semiclassical molecular dynamics. The Journal of Chemical Physics. 145: 144107. PMID 27782528 DOI: 10.1063/1.4964308  0.44
2016 Buchholz M, Grossmann F, Ceotto M. Mixed semiclassical initial value representation time-averaging propagator for spectroscopic calculations. The Journal of Chemical Physics. 144: 094102. PMID 26957152 DOI: 10.1063/1.4942536  0.492
2016 Aieta C, Gabas F, Ceotto M. An Efficient Computational Approach for the Calculation of the Vibrational Density of States. The Journal of Physical Chemistry. A. PMID 26840098 DOI: 10.1021/Acs.Jpca.5B12364  0.475
2014 Mandrà S, Schrier J, Ceotto M. Helium isotope enrichment by resonant tunneling through nanoporous graphene bilayers. The Journal of Physical Chemistry. A. 118: 6457-65. PMID 24854987 DOI: 10.1021/Jp502548R  0.31
2014 Tamascelli D, Dambrosio FS, Conte R, Ceotto M. Graphics processing units accelerated semiclassical initial value representation molecular dynamics. The Journal of Chemical Physics. 140: 174109. PMID 24811627 DOI: 10.1063/1.4873137  0.675
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories. The Journal of Physical Chemistry Letters. 4: 3407-12. PMID 26705583 DOI: 10.1021/Jz401603F  0.758
2013 Zhuang Y, Siebert MR, Hase WL, Kay KG, Ceotto M. Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 54-64. PMID 26589009 DOI: 10.1021/Ct300573H  0.439
2013 Ceotto M, Zhuang Y, Hase WL. Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme. The Journal of Chemical Physics. 138: 054116. PMID 23406107 DOI: 10.1063/1.4789759  0.436
2013 Cappelletti G, Ardizzone S, Meroni D, Soliveri G, Ceotto M, Biaggi C, Benaglia M, Raimondi L. Wettability of bare and fluorinated silanes: a combined approach based on surface free energy evaluations and dipole moment calculations. Journal of Colloid and Interface Science. 389: 284-91. PMID 23041024 DOI: 10.1016/J.Jcis.2012.09.008  0.36
2013 Conte R, Aspuru-Guzik A, Ceotto M. Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories Journal of Physical Chemistry Letters. 4: 3407-3412. DOI: 10.1021/jz401603f  0.725
2013 Mandrà S, Valleau S, Ceotto M. Deep nuclear resonant tunneling thermal rate constant calculations International Journal of Quantum Chemistry. 113: 1722-1734. DOI: 10.1002/Qua.24395  0.751
2012 Ceotto M. Vibration-assisted tunneling: A semiclassical instanton approach Molecular Physics. 110: 547-559. DOI: 10.1080/00268976.2012.663943  0.439
2011 Ceotto M, Tantardini GF, Aspuru-Guzik A. Fighting the curse of dimensionality in first-principles semiclassical calculations: non-local reference states for large number of dimensions. The Journal of Chemical Physics. 135: 214108. PMID 22149780 DOI: 10.1063/1.3664731  0.614
2011 Ceotto M, Valleau S, Tantardini GF, Aspuru-Guzik A. First principles semiclassical calculations of vibrational eigenfunctions. The Journal of Chemical Physics. 134: 234103. PMID 21837839 DOI: 10.1063/1.3599469  0.804
2011 Ceotto M, Valleau S, Gian Franco Tantardini, Aspuru-Guzik A. First principles semiclassical calculations of vibrational eigenfunctions Journal of Chemical Physics. 134. DOI: 10.1063/1.3599469  0.792
2011 Meroni D, Ardizzone S, Cappelletti G, Ceotto M, Ratti M, Annunziata R, Benaglia M, Raimondi L. Interplay between chemistry and texture in hydrophobic TiO2 hybrids Journal of Physical Chemistry C. 115: 18649-18658. DOI: 10.1021/Jp205142B  0.321
2010 Ceotto M, Dell'Angelo D, Tantardini GF. Multiple coherent states semiclassical initial value representation spectra calculations of lateral interactions for CO on Cu(100). The Journal of Chemical Physics. 133: 054701. PMID 20707543 DOI: 10.1063/1.3462242  0.433
2009 Ceotto M, Atahan S, Tantardini GF, Aspuru-Guzik A. Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics. The Journal of Chemical Physics. 130: 234113. PMID 19548717 DOI: 10.1063/1.3155062  0.628
2009 Ceotto M, Atahan S, Shim S, Tantardini GF, Aspuru-Guzik A. First-principles semiclassical initial value representation molecular dynamics. Physical Chemistry Chemical Physics : Pccp. 11: 3861-7. PMID 19440613 DOI: 10.1039/B820785B  0.704
2008 Ceotto M, Ayton GS, Voth GA. Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems. Journal of Chemical Theory and Computation. 4: 560-8. PMID 26620930 DOI: 10.1021/Ct7003275  0.509
2005 Ceotto M, Yang S, Miller WH. Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero. The Journal of Chemical Physics. 122: 44109. PMID 15740237 DOI: 10.1063/1.1839177  0.607
2004 Ceotto M, Miller WH. Test of the quantum instanton approximation for thermal rate constants for some collinear reactions. The Journal of Chemical Physics. 120: 6356-62. PMID 15267524 DOI: 10.1063/1.1666064  0.573
2003 Miller WH, Zhao Y, Ceotto M, Yang S. Quantum instanton approximation for thermal rate constants of chemical reactions Journal of Chemical Physics. 119: 1329-1342. DOI: 10.1063/1.1580110  0.647
2001 Ceotto M, García-Vela A. A reduced-dimensionality quantum model which incorporates the full-dimensional energy of the system: Application to the vibrational predissociation of Cl2-Ne2 Journal of Chemical Physics. 115: 2146-2156. DOI: 10.1063/1.1385153  0.477
2001 Ceotto M, Gianturco FA. Internal coordinate couplings and symmetry properties: The search of a conical seam in protonated oxygen Journal of Physical Chemistry A. 105: 5197-5205. DOI: 10.1021/Jp002748+  0.301
2001 Ceotto M, Gianturco FA. Gas-phase proton affinity of ozone: A computational test of the experimental mechanism Journal of Molecular Structure: Theochem. 543: 115-122. DOI: 10.1016/S0166-1280(00)00850-2  0.381
2000 Ceotto M, Gianturco FA. Charge-transfer effects in the gas-phase protonation of ozone: Locating the conical intersections Journal of Chemical Physics. 112: 5820-5828. DOI: 10.1063/1.481156  0.382
1999 Ceotto M, Gianturco FA, Hirst DM. Protonated ozone: Structure, energetics, and nonadiabatic effects Journal of Physical Chemistry A. 103: 9984-9994. DOI: 10.1021/Jp9923769  0.359
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