A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches
2017-01-01 Giovannini, T; Lafiosca, P; Cappelli, C
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution
2018-01-01 Egidi, F; Giovannini, T; Del Frate, G; Lemler, Pm; Vaccaro, Ph; Cappelli, C
Effects of pre-operative isolation on postoperative pulmonary complications after elective surgery: an international prospective cohort study
2021-11-01 Sica, G; Salvati, M; Covidsurg, C
Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems
2020-01-01 Giovannini, T; Egidi, F; Cappelli, C
Multiscale frozen density embedding/molecular mechanics approach for simulating magnetic response properties of solvated systems
2024-01-01 Lafiosca, P; Rossi, F; Egidi, F; Giovannini, T; Cappelli, C
A rare case of a pediatric patient affected by crossed fused renal ectopia: The usefulness of dual tracer99mTc-diethylenetriamine pentaacetic acid/99mTc-dimercaptosuccinic acid scintigraphy
2020-01-01 Filippi, L; Bagni, O; Marcellino, A; Lubrano, R
Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes
2019-01-01 Giovannini, T; Riso, Rr; Ambrosetti, M; Puglisi, A; Cappelli, C
Deciphering the structure of deep eutectic solvents: A computational study from the solute's viewpoint
2024-01-01 Sepali, C; Skoko, S; Guglielmero, L; Giovannini, T; Mezzetta, A; D'Andrea, F; Pomelli, Cs; Guazzelli, L; Cappelli, C
Fragment Localized Molecular Orbitals
2022-01-01 Giovannini, T; Koch, H
Computational Spectroscopy of Aqueous Solutions : The Underlying Role of Conformational Sampling
2024-01-01 Sepali, C; Gomez Maya, S; Grifoni, E; Giovannini, T; Cappelli, C
A Classical Picture of Subnanometer Junctions: an Atomistic Drude Approach to Nanoplasmonics
2019-01-01 Giovannini, T; Rosa, M; Corni, S; Cappelli, C
Ring Vibrations to Sense Anionic Ibuprofen in Aqueous Solution as Revealed by Resonance Raman
2022-01-01 Gomez, S; Rojas-Valencia, N; Giovannini, T; Restrepo, A; Cappelli, C
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
2014-01-01 Egidi, F; Giovannini, T; Piccardo, M; Bloino, J; Cappelli, C; Barone, V
Fully Polarizable Multiconfigurational Self-Consistent Field/Fluctuating Charges Approach
2024-11-26 Sepali, C; Goletto, L; Lafiosca, P; Rinaldi, M; Giovannini, T; Cappelli, C
Fully Atomistic Modeling of Plasmonic Bimetallic Nanoparticles: Nanoalloys and Core-Shell Systems
2023-01-01 Nicoli, L; Lafiosca, P; Grobas Illobre, P; Bonatti, L; Giovannini, T; Cappelli, C
Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems
2017-01-01 Giovannini, T; Olszowka, Mk; Egidi, F; Cheeseman, Jr; Scalmani, G; Cappelli, C
LA TUTELA DELL’INFORTUNIO IN ITINERE COPRE I PERMESSI PER MOTIVI PERSONALI DELLA LAVORATRICE AGILE
2024-01-01 Cassar, S
Coordination failure in experimental banks of different sizes
2024-01-01 Belotti, F; Campioni, E; Larocca, V; Marazzi, F; Panaccione, L; Piano Mortari, A
Ultrasonographic Transmural Healing in Crohn's Disease
2023-06-01 Zorzi, F; Rubin, Dt; Cleveland, Nk; Monteleone, G; Calabrese, E
Severe acute respiratory syndrome coronavirus 2 infection does not worsen the course of inflammatory bowel disease in the long term
2023-09-01 Neri, B; D'Agostini, G; Salvatori, S; Mossa, M; Bettin, F; Mancone, R; Marafini, I; Lolli, E; Calabrese, E; Monteleone, G; Biancone, L
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