XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3
Pagliai, Marco, Cammi, Roberto, Cardini, Gianni, Schettino, Vincenzo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (14.07.2016)
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Journal Article
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states
Giovannelli, Edoardo, Gellini, Cristina, Pietraperzia, Giangaetano, Cardini, Gianni, Procacci, Piero, Pagliai, Marco, Volkov, Victor, Chelli, Riccardo
Published in The Journal of chemical physics (28.08.2018)
Published in The Journal of chemical physics (28.08.2018)
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Journal Article
Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations
Giovannelli, Edoardo, Gellini, Cristina, Pietraperzia, Giangaetano, Cardini, Gianni, Chelli, Riccardo
Published in The Journal of chemical physics (14.02.2014)
Published in The Journal of chemical physics (14.02.2014)
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Journal Article
Structure and Dynamics of Br- Ion in Liquid Methanol
Faralli, Cristian, Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Published in The journal of physical chemistry. B (03.08.2006)
Published in The journal of physical chemistry. B (03.08.2006)
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Journal Article
Mechanism of the Ethylene Polymerization at Very High Pressure
Mugnai, Martina, Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Published in Journal of chemical theory and computation (01.04.2008)
Published in Journal of chemical theory and computation (01.04.2008)
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Journal Article
Solvation Dynamics of Li+ and Cl- Ions in Liquid Methanol
Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Published in The journal of physical chemistry. B (21.04.2005)
Published in The journal of physical chemistry. B (21.04.2005)
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Journal Article
The solvation dynamics of Na+ and K+ ions in liquid methanol
Faralli, Cristian, Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Published in Theoretical chemistry accounts (01.08.2007)
Published in Theoretical chemistry accounts (01.08.2007)
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Journal Article
Ab initio molecular dynamics study of the hydrolysis reaction of diborane
Di Pietro, Elisa, Cardini, Gianni, Schettino, Vincenzo
Published in Physical chemistry chemical physics : PCCP (01.01.2007)
Published in Physical chemistry chemical physics : PCCP (01.01.2007)
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Journal Article
Vibrational Frequencies of Fullerenes C60 and C70 under Pressure Studied with a Quantum Chemical Model Including Spatial Confinement Effects
Pagliai, Marco, Cardini, Gianni, Cammi, Roberto
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.07.2014)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (10.07.2014)
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Journal Article
Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride
Boccalini, Matteo, Cammi, Roberto, Pagliai, Marco, Cardini, Gianni, Schettino, Vincenzo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.07.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.07.2021)
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Journal Article
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory
Di Grande, Silvia, Ciofini, Ilaria, Adamo, Carlo, Pagliai, Marco, Cardini, Gianni
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.12.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.12.2022)
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Journal Article
Low-Frequency Vibrations of all-trans-Retinal: Far-Infrared and Raman Spectra and Density Functional Calculations
Gervasio, Francesco Luigi, Cardini, Gianni, Salvi, Pier Remigio, Schettino, Vincenzo
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.03.1998)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19.03.1998)
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Journal Article
“Cyclopropylidene Effect” in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization
Briccolani-Bandini, Lorenzo, Pagliai, Marco, Cordero, Franca M, Brandi, Alberto, Cardini, Gianni
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.05.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (13.05.2021)
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Journal Article
Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation
Casoria, Michele, Macchiagodena, Marina, Rovero, Paolo, Andreini, Claudia, Papini, Anna Maria, Cardini, Gianni, Pagliai, Marco
Published in Journal of peptide science (01.02.2024)
Published in Journal of peptide science (01.02.2024)
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Journal Article