PAGLIAI, MARCO
PAGLIAI, MARCO
Chimica 'Ugo Schiff' - DICUS
"cyclopropylidene Effect" in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization
2021 Briccolani-Bandini L.; Pagliai M.; Cordero F.M.; Brandi A.; Cardini G.
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study
2022 Macchiagodena, Marina; Bassu, Gavino; Vettori, Irene; Fratini, Emiliano; Procacci, Piero; Pagliai, Marco
A combined Raman, DFT and MD study of the solvation dynamics and the adsorption process of pyridine in silver hydrosols
2006 M. PAGLIAI; LUCA BELLUCCI; M. MUNIZ-MIRANDA; G. CARDINI; V. SCHETTINO
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data
2023 Bazayeva, Milana; Giachetti, Andrea; Pagliai, Marco; Rosato, Antonio
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters
2007 G. CARDINI; M. MUNIZ-MIRANDA; M. PAGLIAI; V. SCHETTINO
A multi-technique approach to predicting the molecular structure of cuprizone in the gas phase and in the crystalline state
2008 M. Muniz-Miranda; M. Pagliai; G. Cardini; L. Messori; B. Bruni; A. Casini; M. Di Vaira; V. Schettino
Ab initio molecular dynamics study of Mg2+ and Ca2+ ions in liquid methanol
2008 C. FARALLI; M. PAGLIAI; G. CARDINI; V. SCHETTINO
AB-INITIO MOLECULAR DYNAMICS STUDY OF THE SN2 REACTION Cl- + ClCH2CN
2001 M. PAGLIAI; S. RAUGEI; G. CARDINI; V. SCHETTINO
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory
2022 Di Grande, Silvia; Ciofini, Ilaria; Adamo, Carlo; Pagliai, Marco; Cardini, Gianni
Accurate prediction of bulk properties in hydrogen bonded liquids: amides as case studies
2016 Macchiagodena, Marina; Mancini, Giordano; Pagliai, Marco; Barone, Vincenzo
Adenine Adsorbed on a Martian Meteorite as a Test Case for SERS Investigation of Extraterrestrial Life Trace
2011 Stefano Caporali; Vanni Moggi-Cecchi; Maurizio Muniz-Miranda; Marco Pagliai; Giovanni Pratesi; Vincenzo Schettino
Adsorption geometry of alizarin on silver nanoparticles: A computational and spectroscopic study
2021 Gellini C.; Macchiagodena M.; Pagliai M.
Anharmonic infrared and Raman spectra in Car-Parrinello molecular dynamics simulations
2008 M.Pagliai; C.Cavazzoni; G.Cardini; G.Erbacci; M.Parrinello; V.Schettino
Assessment of GAFF2 and OPLS-AA general force fields in combination with the water models TIP3P, SPCE and OPC3 for the solvation free energy of drug-like organic molecules
2019 Vassetti, Dario; Pagliai, Marco; Procacci, Piero
Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics
2012 Francesco Muniz-Miranda; Marco Pagliai; Gianni Cardini; Roberto Righini
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation
2017 Giovannelli, Edoardo; Cioni, Matteo; Procacci, Piero; Cardini, Gianni; Pagliai, Marco; Volkov, Victor; Chelli, Riccardo
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework
2017 Giovannelli, Edoardo; Procacci, Piero; Cardini, Gianni; Pagliai, Marco; Volkov, Victor; Chelli, Riccardo
Car-Parrinello molecular dynamics of the SN2 reaction Cl- + Cl2CH2
2001 M. PAGLIAI; SIMONE RAUGEI; GIANNI CARDINI; V. SCHETTINO
Car-Parrinello Molecular Dynamics on the SN2 reaction Cl- + CH3Br in water
2003 MARCO PAGLIAI; SIMONE RAUGEI; G. CARDINI; VINCENZO SCHETTINO
Car-Parrinello Molecular Dynamics on the SN2 reaction Cl- + CH3Br in water
2003 M. PAGLIAI; S. RAUGEI; G. CARDINI; V. SCHETTINO