| Quantum instanton approximation for thermal rate constants of chemical reactions WH Miller, Y Zhao, M Ceotto, S Yang The Journal of chemical physics 119 (3), 1329-1342, 2003 | 208 | 2003 |
| Electronic Structure of Pure and N-Doped TiO2 Nanocrystals by Electrochemical Experiments and First Principles Calculations F Spadavecchia, G Cappelletti, S Ardizzone, M Ceotto, L Falciola The Journal of Physical Chemistry C 115 (14), 6381-6391, 2011 | 154 | 2011 |
| A Close Look at the Structure of the TiO2-APTES Interface in Hybrid Nanomaterials and Its Degradation Pathway: An Experimental and Theoretical Study D Meroni, L Lo Presti, G Di Liberto, M Ceotto, RG Acres, KC Prince, ... The Journal of Physical Chemistry C 121 (1), 430-440, 2017 | 151 | 2017 |
| MultiWell-2017 software suite JR Barker, TL Nguyen, JF Stanton, C Aieta, M Ceotto, F Gabas, ... Ann Arbor, Michigan, 2017 | 119 | 2017 |
| Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics M Ceotto, S Atahan, GF Tantardini, A Aspuru-Guzik The Journal of chemical physics 130 (23), 2009 | 116 | 2009 |
| First-principles semiclassical initial value representation molecular dynamics M Ceotto, S Atahan, S Shim, GF Tantardini, A Aspuru-Guzik Physical Chemistry Chemical Physics 11 (20), 3861-3867, 2009 | 98 | 2009 |
| About the Nitrogen Location in Nanocrystalline N-Doped TiO2: Combined DFT and EXAFS Approach M Ceotto, L Lo Presti, G Cappelletti, D Meroni, F Spadavecchia, R Zecca, ... The Journal of Physical Chemistry C 116 (2), 1764-1771, 2012 | 90 | 2012 |
| Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems M Ceotto, G Di Liberto, R Conte Physical Review Letters 119 (1), 010401, 2017 | 85 | 2017 |
| Wettability of bare and fluorinated silanes: a combined approach based on surface free energy evaluations and dipole moment calculations G Cappelletti, S Ardizzone, D Meroni, G Soliveri, M Ceotto, C Biaggi, ... Journal of colloid and interface science 389 (1), 284-291, 2013 | 85 | 2013 |
| On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum F Gabas, R Conte, M Ceotto Journal of chemical theory and computation 13 (6), 2378-2388, 2017 | 77 | 2017 |
| Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme M Ceotto, Y Zhuang, WL Hase The Journal of Chemical Physics 138 (5), 2013 | 70 | 2013 |
| Fighting the curse of dimensionality in first-principles semiclassical calculations: Non-local reference states for large number of dimensions M Ceotto, GF Tantardini, A Aspuru-Guzik The Journal of chemical physics 135 (21), 2011 | 62 | 2011 |
| Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories R Conte, A Aspuru-Guzik, M Ceotto The journal of physical chemistry letters 4 (20), 3407-3412, 2013 | 61 | 2013 |
| Investigation and optimization of photocurrent transient measurements on nano-TiO2 F Spadavecchia, S Ardizzone, G Cappelletti, L Falciola, M Ceotto, D Lotti Journal of Applied Electrochemistry 43, 217-225, 2013 | 61 | 2013 |
| Evaluating the accuracy of Hessian approximations for direct dynamics simulations Y Zhuang, MR Siebert, WL Hase, KG Kay, M Ceotto Journal of chemical theory and computation 9 (1), 54-64, 2013 | 60 | 2013 |
| How many water molecules are needed to solvate one? A Rognoni, R Conte, M Ceotto Chemical Science, 2021 | 58 | 2021 |
| Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials C Marchiori, G Di Liberto, G Soliveri, L Loconte, L Lo Presti, D Meroni, ... The Journal of Physical Chemistry C 118 (41), 24152-24164, 2014 | 57 | 2014 |
| MultiWell-2020 software suite JR Barker, TL Nguyen, JF Stanton, C Aieta, M Ceotto, F Gabas, ... University of Michigan: Ann Arbor, Michigan, USA, 2020 | 55* | 2020 |
| First principles semiclassical calculations of vibrational eigenfunctions M Ceotto, S Valleau, GF Tantardini, A Aspuru-Guzik The Journal of chemical physics 134 (23), 2011 | 52 | 2011 |
| “Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems G Di Liberto, R Conte, M Ceotto The Journal of Chemical Physics 148 (1), 2018 | 51 | 2018 |
