PICCINI, GIOVANNIMARIA

PICCINI, GIOVANNIMARIA  

Dipartimento di Scienze Chimiche e Geologiche  

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Risultati 1 - 20 di 37 (tempo di esecuzione: 0.047 secondi).
Titolo Data di pubblicazione Autore(i) File
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug 1-gen-2020 Ponte, F.; Piccini, G.; Sicilia, E.; Parrinello, M.
Ab initio molecular dynamics with enhanced sampling in heterogeneous catalysis 1-gen-2022 Piccini, G.; Lee, M. -S.; Yuk, S. F.; Zhang, D.; Collinge, G.; Kollias, L.; Nguyen, M. -T.; Glezakou, V. -A.; Rousseau, R.
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks 1-gen-2016 Kundu, A.; Piccini, G.; Sillar, K.; Sauer, J.
Ab initio study of methanol and ethanol adsorption on Brønsted sites in zeolite H-MFI 1-gen-2018 Piccini, G.; Alessio, M.; Sauer, J.
Ab-Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy 1-gen-2016 Piccini, G.; Alessio, M.; Sauer, J.
Accurate adsorption thermodynamics of small alkanes in zeolites. Ab initio theory and experiment for H-chabazite 1-gen-2015 Piccini, G.; Alessio, M.; Sauer, J.; Zhi, Y.; Liu, Y.; Kolvenbach, R.; Jentys, A.; Lercher, J. A.
Accurate Quantum Chemical Free Energies at Affordable Cost 1-gen-2019 Piccini, G.; Parrinello, M.
Assessing entropy for catalytic processes at complex reactive interfaces 1-gen-2022 Kollias, L.; Collinge, G.; Zhang, D.; Allec, S. I.; Gurunathan, P. K.; Piccini, G.; Yuk, S. F.; Nguyen, M. -T.; Lee, M. -S.; Glezakou, V. -A.; Rousseau, R.
Atomistic Insights into Hydrogen-Bonded Supramolecular Capsule Self-Assembly Dynamics 1-gen-2024 Capelli, R.; Piccini, G.
Chasing the Full Free Energy Landscape of Neuroreceptor/Ligand Unbinding by Metadynamics Simulations 1-gen-2019 Capelli, R.; Bochicchio, A.; Piccini, G.; Casasnovas, R.; Carloni, P.; Parrinello, M.
Collective Variables from Local Fluctuations 1-gen-2018 Mendels, D.; Piccini, G.; Parrinello, M.
Confinement effects and acid strength in zeolites 1-gen-2021 Grifoni, E.; Piccini, G.; Lercher, J. A.; Glezakou, V. -A.; Rousseau, R.; Parrinello, M.
Deep learning the slow modes for rare events sampling 1-gen-2021 Bonati, L.; Piccini, G.; Parrinello, M.
Dynamics of Water Dissociative Adsorption on TiO2Anatase (101) at Monolayer Coverage and Below 1-gen-2022 Fasulo, F.; Piccini, G.; Munoz-Garcia, A. B.; Pavone, M.; Parrinello, M.
Effect of anharmonicity on adsorption thermodynamics 1-gen-2014 Piccini, G.; Sauer, J.
Enantioselective Tail-to-Head Terpene Cyclizations by Optically Active Hexameric Resorcin[4]arene Capsule Derivatives 1-gen-2022 Sokolova, D.; Piccini, G.; Tiefenbacher, K.
Folding a small protein using harmonic linear discriminant analysis 1-gen-2018 Mendels, D.; Piccini, G.; Brotzakis, Z. F.; Yang, Y. I.; Parrinello, M.
Gold nanowires: A time-dependent density functional assessment of plasmonic behavior 1-gen-2013 Piccini, G.; Havenith, R. W. A.; Broer, R.; Stener, M.
Identifying Slow Molecular Motions in Complex Chemical Reactions 1-gen-2017 Piccini, G.; Polino, D.; Parrinello, M.
Improving collective variables: The case of crystallization 1-gen-2019 Zhang, Y. -Y.; Niu, H.; Piccini, G.; Mendels, D.; Parrinello, M.