GIOVANNELLI, EDOARDO

GIOVANNELLI, EDOARDO  

Chimica 'Ugo Schiff' - DICUS  

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Risultati 1 - 14 di 14 (tempo di esecuzione: 0.025 secondi).
Titolo Data di pubblicazione Autore(i) File
Annealed importance sampling with constant cooling rate 2015 Giovannelli, Edoardo; Cardini, Gianni; Gellini, Cristina; Pietraperzia, Giangaetano; Chelli, Riccardo
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
Combining path-breaking with bidirectional nonequilibrium simulations to improve efficiency in free energy calculations 2014 Giovannelli, Edoardo; Gellini, Cristina; Pietraperzia, Giangaetano; Cardini, Gianni; Chelli, Riccardo
Computing Free Energy Differences of Configurational Basins 2015 Giovannelli, Edoardo; Cardini, Gianni; Gellini, Cristina; Pietraperzia, Giangaetano; Chelli, Riccardo
Convective replica-exchange in ergodic regimes 2014 Signorini, Giorgio F.; Giovannelli, Edoardo; Spill, G. Yannick; Nilges, Michael; Chelli, Riccardo
Correspondence between light-absorption spectrum and nonequilibrium work distribution as a mean to access free energy differences between electronic states 2018 Giovannelli, Edoardo; Gellini, Cristina; Pietraperzia, Giangaetano; Cardini, Gianni; Procacci, Piero; Pagliai, Marco; Volkov, Victor; Chelli, Riccardo
Elastic barrier dynamical freezing in free energy calculations: A way to speed up nonequilibrium molecular dynamics simulations by orders of magnitude 2016 Giovannelli, Edoardo; Cardini, Gianni; Chelli, Riccardo
Implementations of nonequilibrium methods for free energy calculations: forthcoming developments of the ORAC molecular dynamics simulation code 2015 Chelli, Riccardo; Cardini, Gianni; Giovannelli, Edoardo; Signorini, Giorgio F.; Procacci, Piero
Nonequilibrium candidate Monte Carlo simulations with configurational freezing schemes 2014 Giovannelli, Edoardo; Gellini, Cristina; Pietraperzia, Giangaetano; Cardini, Gianni; Chelli, Riccardo
Nonequilibrium work theorems applied to transitions between configurational domains 2016 Giovannelli, Edoardo; Cardini, Gianni; Volkov, Victor; Chelli, Riccardo
Path-breaking schemes for nonequilibrium free energy calculations 2013 Chelli, Riccardo; Gellini, Cristina; Pietraperzia, Giangaetano; Giovannelli, Edoardo; Cardini, Gianni
Sampling methods and free energy estimators for computer simulations: development and applications. 2018 Edoardo Giovannelli
Simulations in generalized ensembles through noninstantaneous switches 2015 Giovannelli, Edoardo; Cardini, Gianni; Chelli, Riccardo