Sfoglia per Autore
Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm
2020 Mancini, G.; Fuse', M.; Lazzari, F.; Chandramouli, B.; Barone, V.
Chemical bonding in cuprous complexes with simple nitriles: Octet rule and resonance concepts: Versus quantitative charge-redistribution analysis
2020 Potenti, S.; Paoloni, L.; Nandi, S.; Fuse', M.; Barone, V.; Rampino, S.
The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study
2020 Del Galdo, S.; Fuse', M.; Barone, V.
Discovering the Elusive Global Minimum in a Ternary Chiral Cluster: Rotational Spectra of Propylene Oxide Trimer
2020 Xie, F.; Fuse, M.; Hazrah, A. S.; Jager, W.; Barone, V.; Xu, Y.
CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach
2020 Del Galdo, S.; Fuse', M.; Barone, V.
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 Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol
2020 Paoloni, L.; Mazzeo, G.; Longhi, G.; Abbate, S.; Fuse, M.; Bloino, J.; Barone, V.
Interplay of Stereoelectronic and Vibrational Modulation Effects in Tuning the UPS Spectra of Unsaturated Hydrocarbon Cage Compounds
2020 Paoloni, L.; Fuse', M.; Baiardi, A.; Barone, V.
Accuracy meets interpretability for computational spectroscopy by means of hybrid and double-hybrid functionals
2020 Barone, V.; Ceselin, G.; Fuse', M.; Tasinato, N.
Asymmetric hydrogenation of 1-aryl substituted-3,4-dihydroisoquinolines with iridium catalysts bearing different phosphorus-based ligands
2020 Facchetti, G.; Christodoulou, M. S.; Binda, E.; Fuse', M.; Rimoldi, I.
Theoretical Investigation of the Circularly Polarized Luminescence of a Chiral Boron Dipyrromethene (BODIPY) Dye
2020 Yang, Q.; Fuse', M.; Bloino, J.
New sp3 diphosphine-based rhodium catalysts for the asymmetric conjugate addition of aryl boronic acids to 3-azaarylpropenones
2021 Facchetti, G.; Fuse', M.; Pecoraro, T.; Nava, D.; Rimoldi, I.
A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond
2021 Barone, V.; Fuse', M.; Pinto, S. M. V.; Tasinato, N.
Interplay of stereo-electronic, vibronic and environmental effects in tuning the chiroptical properties of an Ir(III) cyclometalated N-heterocyclic carbene
2021 Yang, Q.; Fuse, M.; Bloino, J.; Barone, V.
1,2-Disubstituted Planar Chiral Ferrocene Derivatives from Sulfonamide-Directed ortho-Lithiation: Synthesis, Absolute Configuration, and Chiroptical Properties
2021 Ravutsov, M.; Dobrikov, G. M.; Dangalov, M.; Nikolova, R.; Dimitrov, V.; Mazzeo, G.; Longhi, G.; Abbate, S.; Paoloni, L.; Fuse', M.; Barone, V.
4-Fluoro-Threonine: From Diastereoselective Synthesis to pH-Dependent Conformational Equilibrium in Aqueous Solution
2021 Potenti, S.; Spada, L.; Fuse', M.; Mancini, G.; Gualandi, A.; Leonardi, C.; Cozzi, P. G.; Puzzarini, C.; Barone, V.
Alternative Strategy to Obtain Artificial Imine Reductase by Exploiting Vancomycin/D-Ala-D-Ala Interactions with an Iridium Metal Complex
2021 Facchetti, G.; Bucci, R.; Fuse', M.; Erba, E.; Gandolfi, R.; Pellegrino, S.; Rimoldi, I.
Exploring the maze of cycloserine conformers in the gas phase guided by microwave spectroscopy and quantum chemistry
2021 Alonso, E. R.; Fuse', M.; Leon, I.; Puzzarini, C.; Alonso, J. L.; Barone, V.
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