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IRIS è il sistema di gestione integrata dei dati della ricerca (persone, progetti, pubblicazioni, attività) adottato dall'Università degli Studi di Cagliari dal mese di luglio 2015.

Mostra risultati da 1 a 42 di 42
TitoloData di pubblicazioneAutore(i)RivistaEditore
Microstructural and Dynamical Heterogeneities in Ionic Liquids2020Wang, Y. -L.; Li, B.; Sarman, S.; Mocci, F.; Lu, Z. -Y.; Yuan, J.; Laaksonen, A.; Fayer, M. D.CHEMICAL REVIEWS
Novel homogeneous selective electrocatalysts for CO2 reduction: an electrochemical and computational study of cyclopentadienyl-phenylendiamino-cobalt complexes2020Melis, Nicola; Mocci, Francesca; Vacca, Annalisa; Pilia, LucaSUSTAINABLE ENERGY & FUELS
On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study2019Isac, Dragos Lucian; Airinei, Anton; Maftei, Dan; Humelnicu, Ionel; Mocci, Francesca; Laaksonen, ...Aatto; Pinteală, MarianaJOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine42019Perepelytsya, Sergiy; Uličný, Jozef; Laaksonen, Aatto; Mocci, FrancescaNUCLEIC ACIDS RESEARCH
On the Emission Properties of Carbon Dots: Reviewing Data and Discussing Models2019Carbonaro, Cm; Corpino, R; Salis, M; Mocci, F; Thakkar, Sv; Olla, C; Ricci, PcC
195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2-in Water-Methanol and Water-Dimethoxyethane Binary Mixtures2018Engelbrecht, LEON DE VILLIERS; Mocci, F; Laaksonen, A; Koch, KrINORGANIC CHEMISTRY
Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: The highest “low q excess” reported to date2017Mariani, Alessandro; Caminiti, Ruggero; Ramondo, Fabio; Salvitti, Giovanna; Mocci, Francesca; Lor...enzo Gontrani, AndTHE JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Coarse-Grained Simulation of Rodlike Higher-Order Quadruplex Structures at Different Salt Concentrations2017Rebič, Matúš; Mocci, Francesca; Uličný, Jozef; Lyubartsev, Alexander P.; Laaksonen, AattoACS OMEGA
Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study2016Chiriu, Daniele; Ricci, Pier Carlo; Carbonaro, Carlo Maria; Nadali, Davide; Polcaro, Andrea; Mocc...i, FrancescaMICROCHEMICAL JOURNAL
Molecular dynamics simulation study of parallel telomeric DNA quadruplexes at different ionic strengths: evaluation of water and ion models2016Rebič, Matúš; Laaksonen, AATTO ILMARI; Šponer, Jiří; Uličný, Jozef; Mocci, FrancescaJOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
BASE SEQUENCE SPECIFICITY OF COUNTERION BINDING TO DNA: WHAT CAN MD SIMULATIONS TELL US?2016Atzori, Alessio; Liggi, Sonia; Laaksonen, AATTO ILMARI; Porcu, Massimiliano; Lyubartsev, Alexande...r; Saba, Giuseppe; Mocci, FrancescaCANADIAN JOURNAL OF CHEMISTRY
Reducing properties of 1,2-dipyridyl-1,2-disodioethanes: Chemical validation of theoretical and electrochemical predictions2016Azzena, U.; Carraro, M.; Pisano, L.; Mocci, F.; Antonello, S.; Maran, F.RSC ADVANCES
Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method2015Mocci, Francesca; Laaksonen, AATTO ILMARIRoyal Society of Chemistry
Rotation dynamics do not determine the unexpected isotropy of methyl radical EPR spectra2015Benetis, N. P.; Dmitriev, Y.; Mocci, Francesca; Laaksonen, A.JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Multiscale simulations of human telomeric G-quadruplex DNA2015Rebic, M.; Mocci, Francesca; Laaksonen, A.; Ulicny, J.JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
CompChem and NMR Probing Ionic Liquids2014Mocci, Francesca; Laaksonen, Aatto; Wang, Yong-Lei; Saba, Giuseppe; Lai, Adolfo; Cesare Marincola..., FlaminiaSOFT AND BIOLOGICAL MATTERSpringer International Publishing Switzerland
Non-Uniform FFT and Its Applications in Particle Simulations2014Wang, Yong-Lei; Hedman, Fredrik; Porcu, Massimiliano; Mocci, Francesca; Laaksonen, AattoAPPLIED MATHEMATICS
Glucose oxidase from Penicillium amagasakiense: Characterization of the transition state of its denaturation from molecular dynamics simulations2014Todde, G.; Hovmoller, S.; Laaksonen, A.; Mocci, FrancescaPROTEINS
The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study2014Usula M; Mocci F; Cesare Marincola F; Porcedda S; Gontrani L; Caminiti RTHE JOURNAL OF CHEMICAL PHYSICS
NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone2014Usula M; Porcedda S; Mocci F; Gontrani L; Caminiti R; Cesare Marincola FJOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL
Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15K2014Usula M; Matteoli E; Leonelli F; Mocci F; Cesare Marincola F; Gontrani L; Porcedda SFLUID PHASE EQUILIBRIA
A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution2013Aidas K; Ågren H; Kongsted J; Laaksonen A; Mocci FPHYSICAL CHEMISTRY CHEMICAL PHYSICS
Are Weinreb Amides True Amides? Preliminary Results by a 13C and 17O NMR Spectroscopic Study2013Bernard A; Cabiddu M; Cerioni G; De Montis S; Fusaro L; Mocci FSocietà Chimica Italiana
Partial atomic charges and their impact on the free energy of solvation2013Jämbeck JPM; Mocci F; Lyubartsev AP; Laaksonen AJOURNAL OF COMPUTATIONAL CHEMISTRY
Dynamic NMR of low-sensitivity fast-relaxing nuclei: 17O NMR and DFT study of acetoxysilanes2012Fusaro L; Mameli G; Mocci F; Luhmer M; Cerioni GMAGNETIC RESONANCE IN CHEMISTRY
M.DynaMix Studies of Solvation, Solubility and Permeability2012Laaksonen A; Lyubartsev A; Mocci FIntech
Insight into the Dynamics of Lanthanide-DTPA Complexes As Revealed by Oxygen-17 NMR2012Fusaro L; Mocci F; Muller RN; Luhmer MINORGANIC CHEMISTRY
Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt”2012Mocci F; Laaksonen ASOFT MATTER
Molecular Dynamics Investigations on Base Sequence Specificity of Counterion Binding to DNA2012Atzori, Alessio; Liggi, Sonia; Laaksonen, Aatto; Lyubartsev, Alexander; Saba, Giuseppe; Porcu, Ma...ssimiliano; Mocci, FrancescaBIOPHYSICAL JOURNAL
17O Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes2012Fusaro L; Mocci F; Luhmer M; Cerioni GMOLECULES
Theoretical study on the stability of zwitterionic and neutral form of glycine in water and methanol2010F.Mocci; Pivetta T; G. SabaACTA OF THE INTERNATIONAL SYMPOSIA ON METAL COMPLEXES
Active-sodium-promoted reductive cleavage of halogenated benzoic acids2010Azzena U; Dettori G; Mocci S; Pisano L; Cerioni G; Mocci FTETRAHEDRON
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 study2009Cesare Marincola Flaminia; Virno Ada; Randazzo Antonio; Mocci F; Saba Giuseppe; Lai AdolfoMAGNETIC RESONANCE IN CHEMISTRY
On the Fluxional Behavior of Dess-Martin Periodinane: A DFT and (17)O NMR Study2009Fusaro L; Luhmer M; Cerioni G; Mocci FJOURNAL OF ORGANIC CHEMISTRY
Torsion angle relationship of the (17)O NMR chemical shift in alpha,beta-unsaturated carbonyl compounds2009Mocci FMAGNETIC RESONANCE IN 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 correlation2009Cerioni Giovanni; Maccioni Elias; Cardia Maria Cristina; Vigo Sara; Mocci FMAGNETIC RESONANCE IN CHEMISTRY
DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds2009Mocci F; Usai M; Cerioni GMAGNETIC RESONANCE IN CHEMISTRY
Solution structure of some λ3 iodanes: An 17O NMR and DFT study2007Mocci, Francesca; Uccheddu, G; Frongia, Angelo; Cerioni, GiovanniJOURNAL OF ORGANIC CHEMISTRY
17O NMR spectroscopy of organic compounds containing the −O−O−group2006CERIONI G; MOCCI FJohn Wiley & Sons Ltd
Molecular Dynamics Investigation of 23Na NMR Relaxation in Oligomeric DNA Aqueous Solution2004MOCCI F; AATTO LAAKSONEN; ALEXANDER LYUBARTSEV; AND GIUSEPPE SABAJOURNAL 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-DNA2003Mocci F; Saba GPEPTIDE SCIENCES
Conformations of vicinal-triketones. A theoretical and O-17 NMR approach2001Cerioni G; Plumitallo A; Mocci F; Rappoport Z; Rubin MBJOURNAL OF THE CHEMICAL SOCIETY. PERKIN TRANSACTIONS 2
   
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