Sfoglia per Autore
Plasmon enhanced light harvesting: multiscale modeling of the FMO protein coupled with gold nanoparticles
2015-01-01 Andreussi, Oliviero; Caprasecca, Stefano; Cupellini, Lorenzo; Guarnetti-Prandi, Ingrid; Guido, Ciro A; Jurinovich, Sandro; Viani, Lucas; Mennucci, Benedetta
Electronic Excitations in Solution: The Interplay between State Specific Approaches and a Time-Dependent Density Functional Theory Description
2015-01-01 Guido, C. A.; Jacquemin, D.; Adamo, C.; Mennucci, B.
Negative solvatochromism of push–pull biphenyl compounds: a theoretical study
2015-01-01 Meng, Suci; Caprasecca, Stefano; Guido, Ciro Achille; Jurinovich, Sandro; Mennucci, Benedetta
Circular Dichroism and TDDFT Investigation of Chiral Fluorinated Aryl Benzyl Sulfoxides
2015-01-01 Berardozzi, Roberto; Guido, Ciro Achille; Capozzi, Maria Annunziata M.; Cardellicchio, Cosimo; DI BARI, Lorenzo; Pescitelli, Gennaro
Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
2014-01-01 Guido, Ciro Achille; Pietro, Cortona; Carlo, Adamo
Communication: One third: A new recipe for the PBE0 paradigm
2013-01-01 Guido, Ciro Achille; Eric, Brémond; Carlo, Adamo; Pietro, Cortona
On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor
2013-01-01 Guido, Ciro Achille; Pietro, Cortona; Mennucci, Benedetta; Carlo, Adamo
The Fate of a Zwitterion in Water from Ab-Initio Molecular Dynamics: Monoethanolamine (MEA)-CO2
2013-01-01 Guido, Ciro Achille; Fabio, Pietrucci; Gregoire A., Gallet; Wanda, Andreoni
Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution
2013-01-01 Guido, Ciro Achille; Stefan, Knecht; Jacob, Kongsted; Mennucci, Benedetta
Practical computation of electronic excitation in solution: vertical excitation model
2011-01-01 Aleksandr V., Marenich; Christopher J., Cramer; Donald G., Truhlar; Guido, Ciro Achille; Mennucci, Benedetta; Giovanni, Scalmani; Michael J., Frisch
Planar versus twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory
2010-01-01 Guido, Ciro Achille; Mennucci, Benedetta; D., Jacquemin; C., Adamo
On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules
2010-01-01 Guido, Ciro Achille; D., Jacquemin; C., Adamo; Mennucci, Benedetta
A fully automated implementation of VPT2 Infrared intensities
2010-01-01 Vincenzo, Barone; Julien, Bloino; Guido, Ciro Achille; Lipparini, Filippo
Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory
2009-01-01 Mennucci, Benedetta; Cappelli, Chiara; Guido, Ciro Achille; R., Cammi; J., Tomasi
Calorimetric investigation of the aggregation of lithium perfluorooctanoate on poly (ethyleneglycol) oligomers in water
2006-01-01 Gianni, PAOLO ANGELO; Bernazzani, Luca; Guido, Ciro Achille; Mollica, Vincenzo
Legenda icone
- file ad accesso aperto
- file disponibili sulla rete interna
- file disponibili agli utenti autorizzati
- file disponibili solo agli amministratori
- file sotto embargo
- nessun file disponibile