Sfoglia per Rivista PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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.
Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings
2016 Hjertenæs, Eirik; Trinh, Thuat T.; Koch, Henrik
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution
2018 Egidi, Franco; Giovannini, Tommaso; Del Frate, Gianluca; Lemler, Paul M; Vaccaro, Patrick Henry; Cappelli, Chiara
Combining multilevel Hartree-Fock and multilevel coupled cluster approaches with molecular mechanics: a study of electronic excitations in solutions
2021 Goletto, L.; Giovannini, T.; Folkestad, S. D.; Koch, H.
A comparison of the quantum state-specific efficiency of N+N2 reaction computed on different potential energy surfaces
2009 Rampino, Sergio; Skouteris, Dimitrios; Lagana, Antonio; Garcia, Ernesto; Saracibar, Amaia
Computational study of the DPAP molecular rotor in various environments: From force field development to molecular dynamics simulations and spectroscopic calculations
2017 Macchiagodena, Marina; Del Frate, Gianluca; Brancato, Giuseppe; Chandramouli, Balasubramanian; Mancini, Giordano; Barone, Vincenzo
Conformational analysis and UV/Vis spectroscopic properties of a rotaxane-based molecular machine in acetonitrile dilute solution: when simulations meet experiments
2010 Mancini, Giordano; Zazza, C; Aschi, M; Sanna, N.
A detailed comparison of centrifugal sudden and J-shift estimates of the reactive properties of the N + N-2 reaction
2009 Garcia, Ernesto; Sanchez, Carlos; Saracibar, Amaia; Laganà, Antonio; Skouteris, Dimitrios
Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
2014 Fornaro, Teresa; Malgorzata, Biczysko; Susanna, Monti; Barone, Vincenzo
DNA complementary and partially complementary tethered to a functionalized substrate:a molecular dynamics approach to biosensing
2011 S., Monti; I., Cacelli; A., Ferretti; G., Prampolini; Barone, Vincenzo
The dynamics of the prototype abstraction reaction Cl(2P3/2,1/2) + H2: A comparison of crossed molecular beam experiments with exact quantum scattering calculations on coupled ab initio potential energy surfaces
2004 Balucani, N.; Skouteris, Dimitrios; Capozza, G.; Segoloni, E.; Casavecchia, P.; Alexander, M. H.; Capecchi, G.; Werner, H.
Effective Computational Route to Vibrational Optical Activity Spectra of Chiral Molecules in Aqueous Solution
2018 Giovannini, Tommaso; Del Frate, Gianluca; Lafiosca, Piero; Cappelli, Chiara
An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−
2021 Uribe, L.; Gomez, S.; Giovannini, T.; Egidi, F.; Restrepo, A.
Encapsulation of charged halogens by the 512 water cage
2024 Gómez, Sara; Flórez, Elizabeth; Acelas, Nancy; Cappelli, Chiara; Hadad, Cacier; Restrepo, Albeiro
Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin–Mg(ii)/Al(iii) complexes
2014 Luciano, Carta; Malgorzata, Biczysko; Bloino, JULIEN ROLAND MICHEL; Licari, Daniele; Barone, Vincenzo
Estimating the Inhomogenous Broadening of Electronic Transitions in Solution by First-principle Quantum Mechanical Calculations
2011 F., Avila Ferrer; R., Improta; F., Santoro; Barone, Vincenzo
Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field
2013 Susanna, Monti; Alessandro, Corozzi; Peter, Fristrup; Kaushik L., Joshi; Yun Kyung, Shin; Peter, Oelschlaeger; Adri C. T., van Duin; Barone, Vincenzo
Extending the molecular size in accurate quantum-chemical calculations: The equilibrium structure and spectroscopic properties of uracil
2011 C., Puzzarini; Barone, Vincenzo
Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory
2018 Zanetti-Polzi, Laura; Del Galdo, Sara; Daidone, Isabella; D'Abramo, Marco; Barone, Vincenzo; Aschi, Massimiliano; Amadei, Andrea
Extension of the AMBER Force-Field for the Study of Large Nitroxides in Condensed Phases: An ab initio Parameterization
2010 E., Stendardo; A., Pedone; P., Cimino; M. C., Menziani; O., Crescenzi; Barone, Vincenzo
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file non ad Accesso aperto
- file sotto embargo
- nessun file disponibile