Marco Pagliai

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 42

Top Topics

Aqueous Solution

Molecular Dynamics

Top Venues

The journal of physical chemistry. A

Langmuir : the ACS journal of surfaces and colloids

Inorganic chemistry

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Gina Elena Giacomazzo, Sandra Doria, Andrea Revilla-Cuesta, Nicola De Monte, Marco Pagliai, Giangaetano Pietraperzia, Barbara Valtancoli, Tomás Torroba, Luca Conti, Mariangela Di Donato, Claudia Giorgi
Photosensitizers Based on Bichromophoric Dyads Combining Ru(II)-Polypyridyl Complexes and Dissymmetric Perylene Monoimide Derivatives: The Nontrivial Role of Ligand Substitution. Inorganic chemistry 63 (14) (2024)
Marina Macchiagodena, Marco Fragai, Angelo Gallo, Marco Pagliai, Enrico Ravera
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide. Chemistry (Weinheim an der Bergstrasse, Germany) (2024)
Marina Macchiagodena, Marco Fragai, Angelo Gallo, Marco Pagliai, Enrico Ravera
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (38) (2024)
Marina Macchiagodena, Marco Fragai, Angelo Gallo, Marco Pagliai, Enrico Ravera
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (38) (2024)
Gina Elena Giacomazzo, Sandra Doria, Andrea Revilla-Cuesta, Nicola De Monte, Marco Pagliai, Giangaetano Pietraperzia, Barbara Valtancoli, Tomás Torroba, Luca Conti, Mariangela Di Donato, Claudia Giorgi
Photosensitizers Based on Bichromophoric Dyads Combining Ru(II)-Polypyridyl Complexes and Dissymmetric Perylene Monoimide Derivatives: The Nontrivial Role of Ligand Substitution. Inorganic chemistry (2024)
Selene Berni, Demetrio Scelta, Sebastiano Romi, Samuele Fanetti, Frederico G Alabarse, Marco Pagliai, Roberto Bini
Exploring High-Pressure Polymorphism in Carbonic Acid through Direct Synthesis from Carbon Dioxide Clathrate Hydrate. Angewandte Chemie (International ed. in English) 63 (22) (2024)
Selene Berni, Demetrio Scelta, Sebastiano Romi, Samuele Fanetti, Frederico G Alabarse, Marco Pagliai, Roberto Bini
Exploring High-Pressure Polymorphism in Carbonic Acid through Direct Synthesis from Carbon Dioxide Clathrate Hydrate. Angewandte Chemie (International ed. in English) (2024)
Marina Macchiagodena, Marco Fragai, Angelo Gallo, Marco Pagliai, Enrico Ravera
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide. Chemistry (Weinheim an der Bergstrasse, Germany) 30 (38) (2024)
Gina Elena Giacomazzo, Luca Conti, Camilla Fagorzi, Marco Pagliai, Claudia Andreini, Annalisa Guerri, Brunella Perito, Alessio Mengoni, Barbara Valtancoli, Claudia Giorgi
Ruthenium(II) Polypyridyl Complexes and Metronidazole Derivatives: A Powerful Combination in the Design of Photoresponsive Antibacterial Agents Effective under Hypoxic Conditions. Inorganic chemistry 62 (20) (2023)
Milana Bazayeva, Andrea Giachetti, Marco Pagliai, Antonio Rosato
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. International journal of molecular sciences 24 (6) (2023)
Gina Elena Giacomazzo, Luca Conti, Camilla Fagorzi, Marco Pagliai, Claudia Andreini, Annalisa Guerri, Brunella Perito, Alessio Mengoni, Barbara Valtancoli, Claudia Giorgi
Ruthenium(II) Polypyridyl Complexes and Metronidazole Derivatives: A Powerful Combination in the Design of Photoresponsive Antibacterial Agents Effective under Hypoxic Conditions. Inorganic chemistry (2023)
Milana Bazayeva, Andrea Giachetti, Marco Pagliai, Antonio Rosato
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. International journal of molecular sciences 24 (6) (2023)
Milana Bazayeva, Andrea Giachetti, Marco Pagliai, Antonio Rosato
A Comparison of Bonded and Nonbonded Zinc(II) Force Fields with NMR Data. International journal of molecular sciences 24 (6) (2023)
Gina Elena Giacomazzo, Luca Conti, Camilla Fagorzi, Marco Pagliai, Claudia Andreini, Annalisa Guerri, Brunella Perito, Alessio Mengoni, Barbara Valtancoli, Claudia Giorgi
Ruthenium(II) Polypyridyl Complexes and Metronidazole Derivatives: A Powerful Combination in the Design of Photoresponsive Antibacterial Agents Effective under Hypoxic Conditions. Inorganic chemistry 62 (20) (2023)
Michele Casoria, Marina Macchiagodena, Paolo Rovero, Claudia Andreini, Anna Maria Papini, Gianni Cardini, Marco Pagliai
Upgrading of the general AMBER force field 2 for fluorinated alcohol biosolvents: A validation for water solutions and melittin solvation. Journal of peptide science : an official publication of the European Peptide Society (2023)
Silvia Di Grande, Ilaria Ciofini, Carlo Adamo, Marco Pagliai, Gianni Cardini
Absorption Spectra of Flexible Fluorescent Probes by a Combined Computational Approach: Molecular Dynamics Simulations and Time-Dependent Density Functional Theory. The journal of physical chemistry. A 126 (47) (2022)
Vincenzo Barone, Ivan Carnimeo, Giordano Mancini, Marco Pagliai
Development, Validation, and Pilot Application of a Generalized Fluctuating Charge Model for Computational Spectroscopy in Solution. ACS omega 7 (15) (2022)
Jonathan Campeggio, Victor Volkov, Massimo Innocenti, Walter Giurlani, Fontanesi Claudio, Mirco Zerbetto, Marco Pagliai, Alessandro Lavacchi, Riccardo Chelli
Ethanol electro-oxidation reaction on the Pd(111) surface in alkaline media: insights from quantum and molecular mechanics. Physical chemistry chemical physics : PCCP 24 (20) (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids 39 (1) (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids 39 (1) (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids 39 (1) (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids 39 (1) (2022)
Margherita Verrucchi, Gina Elena Giacomazzo, Patrick Severin Sfragano, Serena Laschi, Luca Conti, Marco Pagliai, Cristina Gellini, Marilena Ricci, Enrico Ravera, Barbara Valtancoli, Claudia Giorgi, Ilaria Palchetti
Characterization of a Ruthenium(II) Complex in Singlet Oxygen-Mediated Photoelectrochemical Sensing. Langmuir : the ACS journal of surfaces and colloids 39 (1) (2022)
Marina Macchiagodena, Gavino Bassu, Irene Vettori, Emiliano Fratini, Piero Procacci, Marco Pagliai
2-Butanol Aqueous Solutions: A Combined Molecular Dynamics and Small/Wide-Angle X-ray Scattering Study. The journal of physical chemistry. A 126 (47) (2022)
Nuno Barbosa, Marco Pagliai, Sourab Sinha, Vincenzo Barone, Dario Alfè, Giuseppe Brancato
Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case. The journal of physical chemistry. A 125 (48) (2021)
Matteo Boccalini, Roberto Cammi, Marco Pagliai, Gianni Cardini, Vincenzo Schettino
Toward an Understanding of the Pressure Effect on the Intramolecular Vibrational Frequencies of Sulfur Hexafluoride. The journal of physical chemistry. A 125 (29) (2021)
Lorenzo Briccolani-Bandini, Marco Pagliai, Franca M Cordero, Alberto Brandi, Gianni Cardini
"Cyclopropylidene Effect" in the 1,3-Dipolar Cycloaddition of Nitrones to Alkylidene Cyclopropanes: A Computational Rationalization. The journal of physical chemistry. A 125 (18) (2021)
Marina Macchiagodena, Maurice Karrenbrock, Marco Pagliai, Piero Procacci
Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS. Journal of chemical information and modeling 61 (11) (2021)
Cristina Gellini, Marina Macchiagodena, Marco Pagliai
Adsorption Geometry of Alizarin on Silver Nanoparticles: A Computational and Spectroscopic Study. Nanomaterials (Basel, Switzerland) 11 (4) (2021)
Gina Elena Giacomazzo, Luca Conti, Annalisa Guerri, Marco Pagliai, Camilla Fagorzi, Patrick Severin Sfragano, Ilaria Palchetti, Giangaetano Pietraperzia, Alessio Mengoni, Barbara Valtancoli, Claudia Giorgi
Nitroimidazole-Based Ruthenium(II) Complexes: Playing with Structural Parameters to Design Photostable and Light-Responsive Antibacterial Agents. Inorganic chemistry (2021)
Piero Procacci, Marina Macchiagodena, Marco Pagliai, Guido Guarnieri, Francesco Iannone
Interaction of hydroxychloroquine with SARS-CoV2 functional proteins using all-atoms non-equilibrium alchemical simulations. Chemical communications (Cambridge, England) 56 (62) (2020)
Marina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, Guido Guarnieri, Francesco Iannone, Piero Procacci
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease. Journal of chemical theory and computation 16 (11) (2020)
Giordano Mancini, Sara Del Galdo, Balasubramanian Chandramouli, Marco Pagliai, Vincenzo Barone
Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics. Journal of chemical theory and computation 16 (9) (2020)
Lorenzo Briccolani-Bandini, Alberto Brandi, Gianni Cardini, Riccardo Chelli, Franca M Cordero, Cristina Gellini, Marco Pagliai
Computational Investigation of the Selective Cleavage of Diastereotopic Cyclopropane Bonds in 5-Spirocyclopropane Isoxazolidines Rearrangement. The Journal of organic chemistry 84 (11) (2019)
Marina Macchiagodena, Marco Pagliai, Claudia Andreini, Antonio Rosato, Piero Procacci
Upgrading and Validation of the AMBER Force Field for Histidine and Cysteine Zinc(II)-Binding Residues in Sites with Four Protein Ligands. Journal of chemical information and modeling 59 (9) (2019)
Marco Pagliai, Giada Funghi, Dario Vassetti, Piero Procacci, Riccardo Chelli, Gianni Cardini
Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration. The journal of physical chemistry. B 123 (18) (2019)
Marco Pagliai, Marina Macchiagodena, Piero Procacci, Gianni Cardini
Evidence of a Low-High Density Turning Point in Liquid Water at Ordinary Temperature under Pressure: A Molecular Dynamics Study. The journal of physical chemistry letters 10 (20) (2019)
Dario Vassetti, Marco Pagliai, Piero Procacci
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 Druglike Organic Molecules. Journal of chemical theory and computation 15 (3) (2019)
Edoardo Giovannelli, Matteo Cioni, Piero Procacci, Gianni Cardini, Marco Pagliai, Victor Volkov, Riccardo Chelli
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Illustrative Calculations and Numerical Validation. Journal of chemical theory and computation 13 (12) (2017)
Chiara Caratelli, Roberto Cammi, Riccardo Chelli, Marco Pagliai, Gianni Cardini, Vincenzo Schettino
Insights on the Realgar Crystal Under Pressure from XP-PCM and Periodic Model Calculations. The journal of physical chemistry. A 121 (46) (2017)
Edoardo Giovannelli, Piero Procacci, Gianni Cardini, Marco Pagliai, Victor Volkov, Riccardo Chelli
Binding Free Energies of Host-Guest Systems by Nonequilibrium Alchemical Simulations with Constrained Dynamics: Theoretical Framework. Journal of chemical theory and computation 13 (12) (2017)