Università degli Studi di Cagliari
Francesca Mocci
Synthetic Approaches to Novel Human Carbonic Anhydrase Isoform Inhibitors Based on Pyrrol-2-one Moiety
2024-01-01 Al-Matarneh, Cristina M.; Pinteala, Mariana; Nicolescu, Alina; Silion, Mihaela; Mocci, Francesca; Puf, Razvan; Angeli, Andrea; Ferraroni, Marta; Supuran, Claudiu T.; Zara, Susi; Carradori, Simone; Paoletti, Niccolò; Bonardi, Alessandro; Gratteri, Paola
Graphene quantum dots and carbon nanodots: modeling of zero-dimensional carbon nanomaterials
2024-01-01 Carbonaro, CARLO MARIA; Engelbrecht, Leon; Olla, Chiara; Cappai, Antonio; Maria, ; Casula, Francesca; Melis, Claudio; Stagi, Luigi; Laaksonen, Aatto; Mocci, Francesca
Exploring the Impact of Nitrogen Doping on the Optical Properties of Carbon Dots Synthesized from Citric Acid
2023-01-01 Olla, Chiara; Cappai, Antonio; Porcu, Stefania; Stagi, Luigi; Fantauzzi, Marzia; Casula, Maria Francesca; Mocci, Francesca; Corpino, Riccardo; Chiriu, Daniele; Ricci, Pier Carlo; Carbonaro, Carlo Maria
Conformational flexibility of spermidine3+ interacting with DNA double helix
2023-01-01 Perepelytsya, S.; Vasiliu, T.; Laaksonen, A.; Engelbrecht, L. D. V.; Brancato, G.; Mocci, F.
The Development of Hierarchical Ion Models and Multiscale Modeling of Tetraalkylphosphonium and Imidazolium Ionic Liquids
2023-01-01 Wang, Yong-Lei; Ji, Xiaoyan; Mocci, Francesca; Laaksonen, Aatto
Selecting molecular or surface centers in carbon dots-silica hybrids to tune the optical emission: A photo-physics study down to the atomistic level
2023-01-01 Olla, Chiara; Ricci, Pier Carlo; Chiriu, Daniele; Fantauzzi, Marzia; Casula, Maria Francesca; Mocci, Francesca; Cappai, Antonio; Porcu, Stefania; Stagi, Luigi; Carbonaro, Carlo Maria
Towards an optimal monoclonal antibody with higher binding affinity to the receptor-binding domain of SARS-CoV-2 spike proteins from different variants
2023-01-01 Neamtu, Andrei; Mocci, Francesca; Laaksonen, Aatto; Barroso da Silva, Fernando L.
Sulphur vs NH Group: Effects on the CO2 Electroreduction Capability of Phenylenediamine-Cp Cobalt Complexes
2023-01-01 Melis, Nicola; Mocci, Francesca; Vacca, Annalisa; Pilia, Luca
Novel artificial ionic cofactors for efficient electro-enzymatic conversion of CO2 to formic acid
2022-01-01 Zhang, Zhibo; Vasiliu, Tudor; Li, Fangfang; Laaksonen, Aatto; Zhang, Xiangping; Mocci, Francesca; Ji, Xiaoyan
DNA-Polyamine Interactions: Insight from Molecular Dynamics Simulations on the Sequence-Specific Binding of Spermidine3+
2022-01-01 Mocci, F.; Laaksonen, A.; Engelbrecht, L.; Vasiliu, T.; Perepelytsya, S.
Caging Polycations: Effect of Increasing Confinement on the Modes of Interaction of Spermidine3+ With DNA Double Helices
2022-01-01 Vasiliu, Tudor; Mocci, Francesca; Laaksonen, Aatto; Engelbrecht, Leon De Villiers; Perepelytsya, Sergiy
Carbon Nanodots from an In Silico Perspective
2022-01-01 Mocci, Francesca; de Villiers Engelbrecht, Leon; Olla, Chiara; Cappai, Antonio; Casula, Maria Francesca; Melis, Claudio; Stagi, Luigi; Laaksonen, Aatto; Carbonaro, Carlo Maria
At the root of L-lysine emission in aqueous solutions
2022-01-01 Stagi, L.; Farris, R.; de Villiers Engelbrecht, L.; Mocci, F.; Maria Carbonaro, C.; Innocenzi, P.
Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment
2022-01-01 Engelbrecht, Leon de Villiers; Mocci, Francesca; Wang, Yonglei; Perepelytsya, Sergiy; Vasiliu, Tudor; Laaksonen, Aatto
Photostable carbon dots with intense green emission in an open reactor synthesis
2022-01-01 Minervini, G; Panniello, A; Madonia, A; Carbonaro, Cm; Mocci, F; Sibillano, T; Giannini, C; Comparelli, R; Ingrosso, C; Depalo, N; Fanizza, E; Curri, Ml; Striccoli, M
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol
2022-01-01 Engelbrecht, Leon de Villiers; Ji, Xiaoyan; Carbonaro, Carlo Maria; Laaksonen, Aatto; Mocci, Francesca
Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study
2021-01-01 Lengvinaitė, Dovilė; Kvedaraviciute, Sonata; Bielskutė, Stasė; Klimavicius, Vytautas; Balevicius, Vytautas; Mocci, Francesca; Laaksonen, Aatto; Aidas, Kęstutis
Ionic liquids for CO2 electrochemical reduction
2021-01-01 Li, Fangfang; Mocci, Francesca; Zhang, Xiangping; Ji, Xiaoyan; Laaksonen, Aatto
Electrochemically driven efficient enzymatic conversion of CO2 to formic acid with artificial cofactors
2021-01-01 Zhang, Z.; Vasiliu, T.; Li, F.; Laaksonen, A.; Mocci, F.; Ji, X.
Spectroscopic and in silico studies on the interaction of substituted pyrazolo[1,2-a]benzo[1,2,3,4]tetrazine-3-one derivatives with c-myc g4-dna
2021-01-01 Mulliri, S.; Laaksonen, A.; Spanu, P.; Farris, R.; Farci, M.; Mingoia, F.; Roviello, G. N.; Mocci, F.
Cholinium-Based Ionic Liquids from Hydroxycinnamic Acids as New Promising Bioactive Agents: A Combined Experimental and Theoretical Investigation
2021-01-01 Demurtas, Monica; Onnis, Valentina; Zucca, Paolo; Rescigno, Antonio; Lachowicz, Joanna Izabela; De Villiers Engelbrecht, Leon; Nieddu, Mariella; Ennas, Guido; Scano, Alessandra; Mocci, Francesca; Cesare Marincola, Flaminia
Insight into the Molecular Model in Carbon Dots through Experimental and Theoretical Analysis of Citrazinic Acid in Aqueous Solution
2021-01-01 Cappai, A.; Melis, C.; Stagi, L.; Ricci, P. C.; Mocci, F.; Carbonaro, C. M.
Formation of citrazinic acid ions and their contribution to optical and magnetic features of carbon nanodots: A combined experimental and computational approach
2021-01-01 Mocci, F.; Olla, C.; Cappai, A.; Corpino, R.; Ricci, P. C.; Chiriu, D.; Salis, M.; Carbonaro, C. M.
Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE
2021-01-01 Engelbrecht, Leon de Villiers; Farris, Riccardo; Vasiliu, Tudor; Demurtas, Monica; Piras, Alessandra; Cesare Marincola, Flaminia; Laaksonen, Aatto; Porcedda, Silvia; Mocci, Francesca
Novel homogeneous selective electrocatalysts for CO2 reduction: an electrochemical and computational study of cyclopentadienyl-phenylendiamino-cobalt complexes
2020-01-01 Melis, Nicola; Mocci, Francesca; Vacca, Annalisa; Pilia, Luca
Microstructural and Dynamical Heterogeneities in Ionic Liquids
2020-01-01 Wang, Y. -L.; Li, B.; Sarman, S.; Mocci, F.; Lu, Z. -Y.; Yuan, J.; Laaksonen, A.; Fayer, M. D.
On the Emission Properties of Carbon Dots: Reviewing Data and Discussing Models
2019-01-01 Carbonaro, Cm; Corpino, R; Salis, M; Mocci, F; Thakkar, Sv; Olla, C; Ricci, Pc
On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study
2019-01-01 Isac, Dragos Lucian; Airinei, Anton; Maftei, Dan; Humelnicu, Ionel; Mocci, Francesca; Laaksonen, Aatto; Pinteală, Mariana
Multigranular modeling of ionic liquids
2019-01-01 Wang, Yong-Lei; Sarman, Sten; Golets, Mikhail; Mocci, Francesca; Lu and Aatto Laaksonen, Zhong-Yuan
Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine4
2019-01-01 Perepelytsya, Sergiy; Uličný, Jozef; Laaksonen, Aatto; Mocci, Francesca
195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2-in Water-Methanol and Water-Dimethoxyethane Binary Mixtures
2018-01-01 Engelbrecht, LEON DE VILLIERS; Mocci, F; Laaksonen, A; Koch, Kr
Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: The highest “low q excess” reported to date
2017-01-01 Mariani, Alessandro; Caminiti, Ruggero; Ramondo, Fabio; Salvitti, Giovanna; Mocci, Francesca; Lorenzo Gontrani, And
Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations
2017-01-01 Rebič, Matúš; Mocci, Francesca; Uličný, Jozef; Lyubartsev, Alexander P.; Laaksonen, AATTO ILMARI
Molecular dynamics simulation study of parallel telomeric DNA quadruplexes at different ionic strengths: evaluation of water and ion models
2016-01-01 Rebič, Matúš; Laaksonen, AATTO ILMARI; Šponer, Jiří; Uličný, Jozef; Mocci, Francesca
Reducing properties of 1,2-dipyridyl-1,2-disodioethanes: Chemical validation of theoretical and electrochemical predictions
2016-01-01 Azzena, U.; Carraro, M.; Pisano, L.; Mocci, Francesca; Antonello, S.; Maran, F.
Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study
2016-01-01 Chiriu, Daniele; Ricci, PIER CARLO; Carbonaro, CARLO MARIA; Nadali, Davide; Polcaro, Andrea; Mocci, Francesca
BASE SEQUENCE SPECIFICITY OF COUNTERION BINDING TO DNA: WHAT CAN MD SIMULATIONS TELL US?
2016-01-01 Atzori, Alessio; Liggi, Sonia; Laaksonen, AATTO ILMARI; Porcu, Massimiliano; Lyubartsev, Alexander; Saba, Giuseppe; Mocci, Francesca
Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method
2015-01-01 Mocci, Francesca; Laaksonen, AATTO ILMARI
Multiscale simulations of human telomeric G-quadruplex DNA
2015-01-01 Rebic, M.; Mocci, Francesca; Laaksonen, A.; Ulicny, J.
Rotation dynamics do not determine the unexpected isotropy of methyl radical EPR spectra
2015-01-01 Benetis, N. P.; Dmitriev, Y.; Mocci, Francesca; Laaksonen, A.
The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study
2014-01-01 Usula, Marianna; Mocci, Francesca; CESARE MARINCOLA, Flaminia; Porcedda, Silvia; Gontrani, Lorenzo; Caminiti, R.
NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone
2014-01-01 Usula, Marianna; Porcedda, Silvia; Mocci, Francesca; Gontrani, L; Caminiti, R; CESARE MARINCOLA, Flaminia
Non-Uniform FFT and Its Applications in Particle Simulations
2014-01-01 Wang, Yong Lei; Hedman, Fredrik; Porcu, Massimiliano; Mocci, Francesca; Laaksonen, Aatto
Glucose oxidase from Penicillium amagasakiense: Characterization of the transition state of its denaturation from molecular dynamics simulations
2014-01-01 Todde, G.; Hovmoller, S.; Laaksonen, A.; Mocci, Francesca
Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15K
2014-01-01 Usula, Marianna; Matteoli, Enrico; Leonelli, F; Mocci, Francesca; CESARE MARINCOLA, Flaminia; Gontrani, Lorenzo; Porcedda, Silvia
CompChem and NMR Probing Ionic Liquids
2014-01-01 Mocci, Francesca; Laaksonen, Aatto; Wang, Yong Lei; Saba, Giuseppe; Lai, Adolfo; CESARE MARINCOLA, Flaminia
Are Weinreb Amides True Amides? Preliminary Results by a 13C and 17O NMR Spectroscopic Study
2013-01-01 Bernard, ANGELA MARIA; Cabiddu, MARIA GRAZIA; Cerioni, G; De Montis, S; Fusaro, L; Mocci, Francesca
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution
2013-01-01 Aidas, K; Ågren, H; Kongsted, J; Laaksonen, A; Mocci, Francesca
Partial atomic charges and their impact on the free energy of solvation
2013-01-01 Jämbeck, Jpm; Mocci, Francesca; Lyubartsev, Ap; Laaksonen, A.
M.DynaMix Studies of Solvation, Solubility and Permeability
2012-01-01 Laaksonen, A; Lyubartsev, A; Mocci, Francesca
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