List of works - Francesca Mocci

195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2- in Water-Methanol and Water-Dimethoxyethane Binary Mixtures

scientific article published on 14 September 2018

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.

scientific article published in February 2013

Active-sodium-promoted reductive cleavage of halogenated benzoic acids

Base sequence specificity of counterion binding to DNA: what can MD simulations tell us?

Carbon Nanodots from an In Silico Perspective

scientific article published on 24 August 2022

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.

scientific article published in September 2009

Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method

CompChem and NMR Probing Ionic Liquids

scientific article published on 5 November 2013

Competitive binding exchange between alkali metal ions (K+, Rb+, and Cs+) and Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2: a 23Na and 1H NMR study

scientific article published in December 2009

DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds

scientific article

Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study

scholarly article by Daniele Chiriu et al published January 2016 in Microchemical Journal

Dynamic NMR of low-sensitivity fast-relaxing nuclei: 17O NMR and DFT study of acetoxysilanes

Glucose oxidase from Penicillium amagasakiense: characterization of the transition state of its denaturation from molecular dynamics simulations

scientific article published on 29 May 2014

In silico study of PEI-PEG-squalene-dsDNA polyplex formation: the delicate role of the PEG length in the binding of PEI to DNA

scientific article published in 2021

Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt”

article

Insight into the dynamics of lanthanide-DTPA complexes as revealed by oxygen-17 NMR.

scientific article

Ionic liquids for CO2 electrochemical reduction

scientific article published in March 2021

Microstructural and Dynamical Heterogeneities in Ionic Liquids

scientific article published on 15 April 2020

Molecular Dynamics Investigation of23Na NMR Relaxation in Oligomeric DNA Aqueous Solution

article

Molecular Dynamics Investigations on Base Sequence Specificity of Counterion Binding to DNA

scientific article published in January 2012

Molecular dynamics simulations of A. T-rich oligomers: sequence-specific binding of Na+ in the minor groove of B-DNA.

scientific article

Multiscale Simulations of Human Telomeric G-Quadruplex DNA

NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone

scientific article

On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study

scientific article published on 21 June 2019

On the fluxional behavior of Dess-Martin periodinane: a DFT and 17O NMR study

scientific article published in November 2009

Partial atomic charges and their impact on the free energy of solvation

scientific article published on 20 September 2012

Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine4

scientific article published on 01 July 2019

Rotation Dynamics Do Not Determine the Unexpected Isotropy of Methyl Radical EPR Spectra

scientific article

Solution Structure of Some λ3Iodanes: An17O NMR and DFT Study

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

scientific article published on 2 June 2021

Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a H NMR Experimental and QM/MD Study

scientific article published on 9 December 2021

The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study

article

Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE

scientific article published on 11 January 2021

Thermo-physical properties of ammonium-based ionic liquid + N -methyl-2-pyrrolidone mixtures at 298.15 K

article published in 2014

Torsion angle relationship of the17O NMR chemical shift in α,β-unsaturated carbonyl compounds

¹⁷O-Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes.

scientific article

List of works by Francesca Mocci

195Pt NMR and Molecular Dynamics Simulation Study of the Solvation of [PtCl6]2- in Water-Methanol and Water-Dimethoxyethane Binary Mixtures

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations in the liquid phase. The case of Na+ in aqueous solution.

Active-sodium-promoted reductive cleavage of halogenated benzoic acids

Base sequence specificity of counterion binding to DNA: what can MD simulations tell us?

Carbon Nanodots from an In Silico Perspective

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.

Combining MD simulations and NMR spectroscopy for molecular insight and methodological synergy: the integrated MD-NMR method

CompChem and NMR Probing Ionic Liquids

Competitive binding exchange between alkali metal ions (K+, Rb+, and Cs+) and Na+ ions bound to the dimeric quadruplex [d(G4T4G4)]2: a 23Na and 1H NMR study

DFT and multinuclear magnetic resonance studies of diazenedicarboxylates and related compounds

Drying oil detected in mid-third Millennium B.C. Mesopotamian clay artifacts: Raman spectroscopy and DFT simulation study

Dynamic NMR of low-sensitivity fast-relaxing nuclei: 17O NMR and DFT study of acetoxysilanes

Glucose oxidase from Penicillium amagasakiense: characterization of the transition state of its denaturation from molecular dynamics simulations

In silico study of PEI-PEG-squalene-dsDNA polyplex formation: the delicate role of the PEG length in the binding of PEI to DNA

Insight into nucleic acid counterion interactions from inside molecular dynamics simulations is “worth its salt”

Insight into the dynamics of lanthanide-DTPA complexes as revealed by oxygen-17 NMR.

Ionic liquids for CO2 electrochemical reduction

Microstructural and Dynamical Heterogeneities in Ionic Liquids

Molecular Dynamics Investigation of23Na NMR Relaxation in Oligomeric DNA Aqueous Solution

Molecular Dynamics Investigations on Base Sequence Specificity of Counterion Binding to DNA

Molecular dynamics simulations of A. T-rich oligomers: sequence-specific binding of Na+ in the minor groove of B-DNA.

Multiscale Simulations of Human Telomeric G-Quadruplex DNA

NMR, calorimetry, and computational studies of aqueous solutions of N-methyl-2-pyrrolidone

On the Charge-Transfer Excitations in Azobenzene Maleimide Compounds: A Theoretical Study

On the fluxional behavior of Dess-Martin periodinane: a DFT and 17O NMR study

Partial atomic charges and their impact on the free energy of solvation

Pattern preferences of DNA nucleotide motifs by polyamines putrescine2+, spermidine3+ and spermine4

Rotation Dynamics Do Not Determine the Unexpected Isotropy of Methyl Radical EPR Spectra

Solution Structure of Some λ3Iodanes: An17O NMR and DFT Study

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

Structural Features of the [C4mim][Cl] Ionic Liquid and Its Mixtures with Water: Insight from a H NMR Experimental and QM/MD Study

The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study

Theoretical and Experimental Study of the Excess Thermodynamic Properties of Highly Nonideal Liquid Mixtures of Butanol Isomers + DBE

Thermo-physical properties of ammonium-based ionic liquid + N -methyl-2-pyrrolidone mixtures at 298.15 K

Torsion angle relationship of the17O NMR chemical shift in α,β-unsaturated carbonyl compounds

¹⁷O-Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes.