Francesca Mocci

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Molecular Perspective on Solutions and Liquid Mixtures from Modelling and Experiment Being printed Engelbrecht, Leon de Villiers; Mocci, Francesca; Wang, Yonglei; Perepelytsya, Sergiy; Vasiliu, Tu...dor; Laaksonen, Aatto Springer
Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a 1H NMR Experimental and QM/MD Study Being printed Lengvinaitė, Dovilė; Kvedaraviciute, Sonata; Bielskutė, Stasė; Klimavicius, Vytautas; Balevicius,... Vytautas; Mocci, Francesca; Laaksonen, Aatto; Aidas, Kęstutis JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Cholinium-Based Ionic Liquids from Hydroxycinnamic Acids as New Promising Bioactive Agents: A Combined Experimental and Theoretical Investigation 2021 Demurtas, Monica; Onnis, Valentina; Zucca, Paolo; Rescigno, Antonio; Lachowicz, Joanna Izabela; D...e Villiers Engelbrecht, Leon; Nieddu, Mariella; Ennas, Guido; Scano, Alessandra; Mocci, Francesca; Cesare Marincola, Flaminia ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Insight into the Molecular Model in Carbon Dots through Experimental and Theoretical Analysis of Citrazinic Acid in Aqueous Solution 2021 Cappai, A.; Melis, C.; Stagi, L.; Ricci, P. C.; Mocci, F.; Carbonaro, C. M. JOURNAL OF PHYSICAL CHEMISTRY. C
Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE 2021 Engelbrecht, Leon de Villiers; Farris, Riccardo; Vasiliu, Tudor; Demurtas, Monica; Piras, Alessan...dra; Cesare Marincola, Flaminia; Laaksonen, Aatto; Porcedda, Silvia; Mocci, Francesca JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
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 Mulliri, S.; Laaksonen, A.; Spanu, P.; Farris, R.; Farci, M.; Mingoia, F.; Roviello, G. N.; Mocci..., F. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Electrochemically driven efficient enzymatic conversion of CO2 to formic acid with artificial cofactors 2021 Zhang, Z.; Vasiliu, T.; Li, F.; Laaksonen, A.; Mocci, F.; Ji, X. JOURNAL OF CO2 UTILIZATION
Formation of citrazinic acid ions and their contribution to optical and magnetic features of carbon nanodots: A combined experimental and computational approach 2021 Mocci, F.; Olla, C.; Cappai, A.; Corpino, R.; Ricci, P. C.; Chiriu, D.; Salis, M.; Carbonaro, C. M. MATERIALS
Novel homogeneous selective electrocatalysts for CO2 reduction: an electrochemical and computational study of cyclopentadienyl-phenylendiamino-cobalt complexes 2020 Melis, Nicola; Mocci, Francesca; Vacca, Annalisa; Pilia, Luca SUSTAINABLE ENERGY & FUELS
Microstructural and Dynamical Heterogeneities in Ionic Liquids 2020 Wang, Y. -L.; Li, B.; Sarman, S.; Mocci, F.; Lu, Z. -Y.; Yuan, J.; Laaksonen, A.; Fayer, M. D. CHEMICAL REVIEWS
On the Emission Properties of Carbon Dots: Reviewing Data and Discussing Models 2019 Carbonaro, Cm; Corpino, R; Salis, M; Mocci, F; Thakkar, Sv; Olla, C; Ricci, Pc C
Multigranular modeling of ionic liquids 2019 Wang, Yong-Lei; Sarman, Sten; Golets, Mikhail; Mocci, Francesca; Lu and Aatto Laaksonen, Zhong-Yuan Rasmus Fehrmann and Catherine Santini
On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study 2019 Isac, Dragos Lucian; Airinei, Anton; Maftei, Dan; Humelnicu, Ionel; Mocci, Francesca; Laaksonen, ...Aatto; Pinteală, Mariana JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine4 2019 Perepelytsya, Sergiy; Uličný, Jozef; Laaksonen, Aatto; Mocci, Francesca NUCLEIC ACIDS RESEARCH
195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2-in Water-Methanol and Water-Dimethoxyethane Binary Mixtures 2018 Engelbrecht, LEON DE VILLIERS; Mocci, F; Laaksonen, A; Koch, Kr INORGANIC CHEMISTRY
Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations 2017 Rebič, Matúš; Mocci, Francesca; Uličný, Jozef; Lyubartsev, Alexander P.; Laaksonen, Aatto ACS OMEGA
Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: The highest “low q excess” reported to date 2017 Mariani, Alessandro; Caminiti, Ruggero; Ramondo, Fabio; Salvitti, Giovanna; Mocci, Francesca; Lor...enzo Gontrani, And THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Reducing properties of 1,2-dipyridyl-1,2-disodioethanes: Chemical validation of theoretical and electrochemical predictions 2016 Azzena, U.; Carraro, M.; Pisano, L.; Mocci, F.; Antonello, S.; Maran, F. RSC ADVANCES
BASE SEQUENCE SPECIFICITY OF COUNTERION BINDING TO DNA: WHAT CAN MD SIMULATIONS TELL US? 2016 Atzori, Alessio; Liggi, Sonia; Laaksonen, AATTO ILMARI; Porcu, Massimiliano; Lyubartsev, Alexande...r; Saba, Giuseppe; Mocci, Francesca CANADIAN JOURNAL OF CHEMISTRY
Molecular dynamics simulation study of parallel telomeric DNA quadruplexes at different ionic strengths: evaluation of water and ion models 2016 Rebič, Matúš; Laaksonen, AATTO ILMARI; Šponer, Jiří; Uličný, Jozef; Mocci, Francesca JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study 2016 Chiriu, Daniele; Ricci, Pier Carlo; Carbonaro, Carlo Maria; Nadali, Davide; Polcaro, Andrea; Mocc...i, Francesca MICROCHEMICAL JOURNAL
Multiscale simulations of human telomeric G-quadruplex DNA 2015 Rebic, M.; Mocci, Francesca; Laaksonen, A.; Ulicny, J. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Rotation dynamics do not determine the unexpected isotropy of methyl radical EPR spectra 2015 Benetis, N. P.; Dmitriev, Y.; Mocci, Francesca; Laaksonen, A. JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method 2015 Mocci, Francesca; Laaksonen, AATTO ILMARI Royal Society of Chemistry
CompChem and NMR Probing Ionic Liquids 2014 Mocci, Francesca; Laaksonen, Aatto; Wang, Yong-Lei; Saba, Giuseppe; Lai, Adolfo; Cesare Marincola..., Flaminia SOFT AND BIOLOGICAL MATTER Springer International Publishing Switzerland
Non-Uniform FFT and Its Applications in Particle Simulations 2014 Wang, Yong-Lei; Hedman, Fredrik; Porcu, Massimiliano; Mocci, Francesca; Laaksonen, Aatto APPLIED MATHEMATICS
The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study 2014 Usula M; Mocci F; Cesare Marincola F; Porcedda S; Gontrani L; Caminiti R THE JOURNAL OF CHEMICAL PHYSICS
Glucose oxidase from Penicillium amagasakiense: Characterization of the transition state of its denaturation from molecular dynamics simulations 2014 Todde, G.; Hovmoller, S.; Laaksonen, A.; Mocci, Francesca PROTEINS
NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone 2014 Usula M; Porcedda S; Mocci F; Gontrani L; Caminiti R; Cesare Marincola F JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15K 2014 Usula M; Matteoli E; Leonelli F; Mocci F; Cesare Marincola F; Gontrani L; Porcedda S FLUID PHASE EQUILIBRIA
Are Weinreb Amides True Amides? Preliminary Results by a 13C and 17O NMR Spectroscopic Study 2013 Bernard A; Cabiddu M; Cerioni G; De Montis S; Fusaro L; Mocci F Società Chimica Italiana
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution 2013 Aidas K; Ågren H; Kongsted J; Laaksonen A; Mocci F PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Partial atomic charges and their impact on the free energy of solvation 2013 Jämbeck JPM; Mocci F; Lyubartsev AP; Laaksonen A JOURNAL OF COMPUTATIONAL CHEMISTRY
Molecular Dynamics Investigations on Base Sequence Specificity of Counterion Binding to DNA 2012 Atzori, Alessio; Liggi, Sonia; Laaksonen, Aatto; Lyubartsev, Alexander; Saba, Giuseppe; Porcu, Ma...ssimiliano; Mocci, Francesca BIOPHYSICAL JOURNAL
M.DynaMix Studies of Solvation, Solubility and Permeability 2012 Laaksonen A; Lyubartsev A; Mocci F Intech
17O Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes 2012 Fusaro L; Mocci F; Luhmer M; Cerioni G MOLECULES
Dynamic NMR of low-sensitivity fast-relaxing nuclei: 17O NMR and DFT study of acetoxysilanes 2012 Fusaro L; Mameli G; Mocci F; Luhmer M; Cerioni G MAGNETIC RESONANCE IN CHEMISTRY
Insight into the Dynamics of Lanthanide-DTPA Complexes As Revealed by Oxygen-17 NMR 2012 Fusaro L; Mocci F; Muller RN; Luhmer M INORGANIC CHEMISTRY
Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt” 2012 Mocci F; Laaksonen A SOFT MATTER
Theoretical study on the stability of zwitterionic and neutral form of glycine in water and methanol 2010 F.Mocci; Pivetta T; G. Saba ACTA OF THE INTERNATIONAL SYMPOSIA ON METAL COMPLEXES
Active-sodium-promoted reductive cleavage of halogenated benzoic acids 2010 Azzena U; Dettori G; Mocci S; Pisano L; Cerioni G; Mocci F TETRAHEDRON
DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds 2009 Mocci F; Usai M; Cerioni G MAGNETIC RESONANCE IN CHEMISTRY
On the Fluxional Behavior of Dess-Martin Periodinane: A DFT and (17)O NMR Study 2009 Fusaro L; Luhmer M; Cerioni G; Mocci F JOURNAL OF ORGANIC CHEMISTRY
Characterization of 2,5-diaryl-1,3,4-oxadiazolines by multinuclear magnetic resonance and density functional theory calculations. Investigation on a case of very remote Hammett correlation 2009 Cerioni Giovanni; Maccioni Elias; Cardia Maria Cristina; Vigo Sara; Mocci F MAGNETIC RESONANCE IN CHEMISTRY
Torsion angle relationship of the (17)O NMR chemical shift in alpha,beta-unsaturated carbonyl compounds 2009 Mocci F MAGNETIC RESONANCE IN CHEMISTRY
Competitive binding exchange between alkali metal ions (K(+), Rb(+), and Cs(+)) and Na(+) ions bound to the dimeric quadruplex [d(G(4)T(4)G(4))](2): a (23)Na and (1)H NMR study 2009 Cesare Marincola Flaminia; Virno Ada; Randazzo Antonio; Mocci F; Saba Giuseppe; Lai Adolfo MAGNETIC RESONANCE IN CHEMISTRY
Solution structure of some λ3 iodanes: An 17O NMR and DFT study 2007 Mocci, Francesca; Uccheddu, G; Frongia, Angelo; Cerioni, Giovanni JOURNAL OF ORGANIC CHEMISTRY
17O NMR spectroscopy of organic compounds containing the −O−O−group 2006 CERIONI G; MOCCI F John Wiley & Sons Ltd
Molecular Dynamics Investigation of 23Na NMR Relaxation in Oligomeric DNA Aqueous Solution 2004 MOCCI F; AATTO LAAKSONEN; ALEXANDER LYUBARTSEV; AND GIUSEPPE SABA JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Molecular Dynamics Simulations of A * T-Rich Oligomers: Sequence- Specific Binding of Na+ in the Minor Groove of B-DNA 2003 Mocci F; Saba G PEPTIDE SCIENCES

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