Sfoglia per Chimica e Geologia
A grid empowered virtual versus real experiment for the barrierless Li + FH → LiF + H reaction
2014 Laganà, Antonio; Rampino, Sergio
A Grid execution model for Computational Chemistry Applications using the GC3Pie framework and AppPot
2012 Costantini, Alessandro; Murri, Riccardo; Maffioletti, Sergio; Rampino, Sergio; Laganà, Antonio
GriF: A Grid framework for a Web Service approach to reactive scattering
2010 Manuali, Carlo; Laganà, Antonio; Rampino, Sergio
Ground state benzene-argon intermolecular potential energy surface
1999 Koch, Henrik; Fernández, Berta; Makarewicz, Jan
GW Approximation Coupled with Classical Fluctuating Charges and Dipoles
2026 Nottoli, Giovanni; Lafiosca, Piero; Quintela Rodriguez, Frank Ernesto; Egidi, Franco; Forster, Arno; Cappelli, Chiara
H-Abstraction from Dimethyl Sulfide in the Presence of an Excess of Hydroxyl Radicals. A Quantum Chemical Evaluation of Thermochemical and Kinetic Parameters Unveils an Alternative Pathway to Dimethyl Sulfoxide
2020 Salta, Z.; Lupi, J.; Barone, V.; Ventura, O. N.
Hadron therapy, magnetic nanoparticles and hyperthermia : a promising combined tool for pancreatic cancer treatment
2020 Brero, Francesca; Albino, Martin; Antoccia, Antonio; Arosio, Paolo; Avolio, Matteo; Berardinelli, Francesco; Bettega, Daniela; Calzolari, Paola; Ciocca, Mario; Corti, Maurizio; Facoetti, Angelica; Gallo, Salvatore; Groppi, Flavia; Guerrini, Andrea; Innocenti, Claudia; Lenardi, Cristina; Locarno, Silvia; Manenti, Simone; Marchesini, Renato; Mariani, Manuel; Orsini, Francesco; Pignoli, Emanuele; Sangregorio, Claudio; Veronese, Ivan; Lascialfari, Alessandro
Halogen Bonds between 2,2,6,6-Tetramethylpiperidine-N-oxyl Radical and CxHyFzI Species: DFT Calculations of Physicochemical Properties and Comparison with Hydrogen Bonded Adducts
2007 P., Cimino; M., Pavone; Barone, Vincenzo
Halogen-Halogen links and internal dynamics in adducts of freons
2014 Gou, Qian; Spada, Lorenzo; Cocinero, Emilio J.; Caminati, Walther
Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules
2005 Barone, Vincenzo; R. G., Viglione
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method. Analytic second derivatives and benchmark studies
2010 Biczysko, M.; Scalmani, G.; Bloino, J.; Barone, Vincenzo
Harmonic and anharmonic vibrational computations for biomolecular building blocks: Benchmarking DFT and basis sets by theoretical and experimental IR spectrum of glycine conformers
2024 Xu, Ruiqin; Jiang, Zhongming; Yang, Qin; Bloino, Julien; Biczysko, Malgorzata
Harnessing the power of curvilinear internal coordinates : from molecular structure prediction to vibrational spectroscopy
2023 Mendolicchio, Marco
The Hartree–Fock magnetizability of C60
1998 Ruud, Kenneth; Ågren, Hans; Helgaker, Trygve; Dahle, Pål; Koch, Henrik; Taylor, Peter R
The helium-, neon-, and argon-cyclopropane van der waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics
2001 Pedersen, Thomas Bondo; Fernández, Berta; Koch, Henrik; Makarewicz, Jan
Hexamethylenediamine-mediated polydopamine film deposition: Inhibition by resorcinol as a strategy for mapping quinone targeting mechanisms
2019 Alfieri, M. L.; Panzella, L.; Oscurato, S. L.; Salvatore, M.; Avolio, R.; Errico, M. E.; Maddalena, P.; Napolitano, A.; Ball, V.; D'Ischia, M.
High Antioxidant Action and Prebiotic Activity of Hydrolyzed Spent Coffee Grounds (HSCG) in a Simulated Digestion-Fermentation Model: Toward the Development of a Novel Food Supplement
2017 Panzella, Lucia; Perez Burillo, Sergio; Pastoriza, Silvia; Angeles Martin, Maria; Cerruti, Pierfrancesco; Goya, Luis; Ramos, Sonia; Angel Rufian Henares, Jose; Napolitano, Alessandra; D'Ischia, Marco
High Performance Grid Computing: getting HPC and HTC all together
2012 Laganà, Antonio; Manuali, Carlo; Rampino, Sergio; Costantini, Alessandro; Rossi, Elda; Carpené, M; Ghiselli, A; Cecchi, M
High Resolution Electronic Spectroscopy of the Anisole Dimer in a Molecular Beam: Equilibrium Structure of a Complex Stabilized by the Stacking Interaction
2009 Pietraperzia, G.; Pasquini, M.; Schiccheri, N.; Piani, G.; Becucci, M.; Castellucci, E.; Biczysko, M.; Bloino, J.; Barone, Vincenzo
High resolution FTIR spectroscopy of chlorofluoromethane near 13 µm: rovibrational analysis and resonances of ν5and 2ν6bands in ClF and ClF
2013 Stoppa, P.; Baldacci, A.; Charmet, A. Pietropolli; Tasinato, Nicola; Giorgianni, S.; Cané, E.; Nivellini, G.
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