| Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals V Barone, G Ceselin, M Fusè, N Tasinato Frontiers in chemistry 8, 584203, 2020 | 73 | 2020 |
| Discovering the elusive global minimum in a ternary chiral cluster: Rotational spectra of propylene oxide trimer F Xie, M Fusè, AS Hazrah, W Jäger, V Barone, Y Xu Angewandte Chemie 132 (50), 22613-22616, 2020 | 61 | 2020 |
| Vibrational circular dichroism and chiroptical properties of chiral Ir (III) luminescent complexes G Mazzeo, M Fusè, G Longhi, I Rimoldi, E Cesarotti, A Crispini, S Abbate Dalton Transactions 45 (3), 992-999, 2016 | 44 | 2016 |
| Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm G Mancini, M Fusè, F Lazzari, B Chandramouli, V Barone The Journal of Chemical Physics 153 (12), 2020 | 39 | 2020 |
| Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality A Salvadori, M Fusè, G Mancini, S Rampino, V Barone Journal of computational chemistry 39 (31), 2607-2617, 2018 | 37 | 2018 |
| Benchmark structures and conformational landscapes of amino acids in the gas phase: A joint venture of machine learning, quantum chemistry, and rotational spectroscopy V Barone, M Fusè, F Lazzari, G Mancini Journal of Chemical Theory and Computation 19 (4), 1243-1260, 2023 | 35 | 2023 |
| Unbiased determination of absolute configurations by vis-à-vis comparison of experimental and simulated spectra: the challenging case of diplopyrone M Fusè, G Mazzeo, G Longhi, S Abbate, M Masi, A Evidente, C Puzzarini, ... The Journal of Physical Chemistry B 123 (43), 9230-9237, 2019 | 33 | 2019 |
| Simple 1, 3-diamines and their application as ligands in ruthenium (II) catalysts for asymmetric transfer hydrogenation of aryl ketones G Facchetti, R Gandolfi, M Fuse, D Zerla, E Cesarotti, M Pellizzoni, ... New Journal of Chemistry 39 (5), 3792-3800, 2015 | 31 | 2015 |
| 8-Amino-5, 6, 7, 8-tetrahydroquinolines as ligands in iridium (III) catalysts for the reduction of aryl ketones by asymmetric transfer hydrogenation (ATH) D Zerla, G Facchetti, M Fusè, M Pellizzoni, C Castellano, E Cesarotti, ... Tetrahedron: Asymmetry 25 (13-14), 1031-1037, 2014 | 31 | 2014 |
| Toward fully unsupervised anharmonic computations complementing experiment for robust and reliable assignment and interpretation of IR and VCD spectra from mid-IR to NIR: the … L Paoloni, G Mazzeo, G Longhi, S Abbate, M Fusè, J Bloino, V Barone The Journal of Physical Chemistry A 124 (5), 1011-1024, 2020 | 27 | 2020 |
| On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes M Fuse, I Rimoldi, E Cesarotti, S Rampino, V Barone Physical Chemistry Chemical Physics 19 (13), 9028-9038, 2017 | 27 | 2017 |
| Evaluation of chemical diversity of biotinylated chiral 1, 3‐diamines as a catalytic moiety in artificial imine reductase M Pellizzoni, G Facchetti, R Gandolfi, M Fusè, A Contini, I Rimoldi ChemCatChem 8 (9), 1665-1670, 2016 | 27 | 2016 |
| The ONIOM/PMM model for effective yet accurate simulation of optical and chiroptical spectra in solution: camphorquinone in methanol as a case study S Del Galdo, M Fusè, V Barone Journal of Chemical Theory and Computation 16 (5), 3294-3306, 2020 | 23 | 2020 |
| Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models B Chandramouli, S Del Galdo, M Fusè, V Barone, G Mancini Physical Chemistry Chemical Physics 21 (36), 19921-19934, 2019 | 23 | 2019 |
| Asymmetric Hydrogenation vs Transfer Hydrogenation in the Reduction of Cyclic Imines G Facchetti, R Bucci, M Fusè, I Rimoldi ChemistrySelect 3 (31), 8797-8800, 2018 | 22 | 2018 |
| Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry ER Alonso, M Fuse, I León, C Puzzarini, JL Alonso, V Barone The Journal of Physical Chemistry A 125 (10), 2121-2129, 2021 | 21 | 2021 |
| Towards the SMART workflow system for computational spectroscopy D Licari, M Fusè, A Salvadori, N Tasinato, M Mendolicchio, G Mancini, ... Physical Chemistry Chemical Physics 20 (41), 26034-26052, 2018 | 21 | 2018 |
| Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy M Fuse, I Rimoldi, G Facchetti, S Rampino, V Barone Chemical Communications 54 (19), 2397-2400, 2018 | 21 | 2018 |
| Integration of quantum chemistry, statistical mechanics, and artificial intelligence for computational spectroscopy: The UV–Vis spectrum of tempo radical in different solvents E Falbo, M Fusè, F Lazzari, G Mancini, V Barone Journal of Chemical Theory and Computation 18 (10), 6203-6216, 2022 | 20 | 2022 |
| Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm–1 for Methyloxirane and Methylthiirane M Fusè, G Longhi, G Mazzeo, S Stranges, F Leonelli, G Aquila, E Bodo, ... The Journal of Physical Chemistry A 126 (38), 6719-6733, 2022 | 19 | 2022 |
