Force Field for Molecular Dynamics Computations in Flexible ZIF-8 Framework
Zheng, Bin, Sant, Marco, Demontis, Pierfranco, Suffritti, Giuseppe B
Published in Journal of physical chemistry. C (12.01.2012)
Published in Journal of physical chemistry. C (12.01.2012)
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Journal Article
Canine Mammary Tumor Histopathological Image Classification via Computer-Aided Pathology: An Available Dataset for Imaging Analysis
Burrai, Giovanni P, Gabrieli, Andrea, Polinas, Marta, Murgia, Claudio, Becchere, Maria Paola, Demontis, Pierfranco, Antuofermo, Elisabetta
Published in Animals (Basel) (06.05.2023)
Published in Animals (Basel) (06.05.2023)
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Journal Article
A coarse-grained method based on the analysis of short molecular dynamics trajectories for the simulation of non-Markovian dynamics of molecules adsorbed in microporous materials
Pintus, Alberto M, Gabrieli, Andrea, Pazzona, Federico G, Demontis, Pierfranco, Suffritti, Giuseppe B
Published in The Journal of chemical physics (21.08.2014)
Published in The Journal of chemical physics (21.08.2014)
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Journal Article
Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations
Rana, Malay Kumar, Pazzona, Federico Giovanni, Suffritti, Giuseppe Baldovino, Demontis, Pierfranco, Masia, Marco
Published in Journal of chemical theory and computation (14.06.2011)
Published in Journal of chemical theory and computation (14.06.2011)
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Journal Article
Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties
Demontis, Pierfranco, Gulín-González, Jorge, Jobic, Hervé, Masia, Marco, Sale, Roberto, Suffritti, Giuseppe B
Published in ACS nano (01.08.2008)
Published in ACS nano (01.08.2008)
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Journal Article
A comment on the flexibility of framework in molecular dynamics simulations of zeolites
Demontis, Pierfranco, Suffritti, Giuseppe B.
Published in Microporous and mesoporous materials (01.10.2009)
Published in Microporous and mesoporous materials (01.10.2009)
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Journal Article
Molecular QCA embedding in microporous materials
Pintus, Alberto M, Gabrieli, Andrea, Pazzona, Federico G, Pireddu, Giovanni, Demontis, Pierfranco
Published in Physical chemistry chemical physics : PCCP (21.04.2019)
Published in Physical chemistry chemical physics : PCCP (21.04.2019)
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Journal Article
Spatial Coarse-Graining of Methane Adsorption in Graphene Materials
Pireddu, Giovanni, Pazzona, Federico G, Pintus, Alberto M, Gabrieli, Andrea, Demontis, Pierfranco
Published in Journal of physical chemistry. C (01.08.2019)
Published in Journal of physical chemistry. C (01.08.2019)
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Journal Article
Quasiequilibrium multistate cellular automata
Pazzona, Federico G, Pireddu, Giovanni, Demontis, Pierfranco
Published in Physical review. E (01.01.2022)
Published in Physical review. E (01.01.2022)
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Journal Article
Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches
Gabrieli, Andrea, Sant, Marco, Demontis, Pierfranco, Suffritti, Giuseppe B
Published in Journal of chemical theory and computation (11.08.2015)
Published in Journal of chemical theory and computation (11.08.2015)
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Journal Article
A Combined Energy-Force Fitting Procedure to Develop DFT-Based Force Fields
Gabrieli, Andrea, Sant, Marco, Demontis, Pierfranco, Suffritti, Giuseppe B
Published in Journal of physical chemistry. C (23.11.2016)
Published in Journal of physical chemistry. C (23.11.2016)
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Journal Article
Scaling-Up Simulations of Diffusion in Microporous Materials
Pireddu, Giovanni, Pazzona, Federico G, Demontis, Pierfranco, Załuska-Kotur, Magdalena A
Published in Journal of chemical theory and computation (10.12.2019)
Published in Journal of chemical theory and computation (10.12.2019)
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Journal Article