Lista de obras - Giacomo Saielli - Dominio Público Uruguay

"Through-Space" Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids

artículo científico publicado en 2018

103Rh NMR chemical shifts in organometallic complexes: a combined experimental and density functional study.

artículo científico publicado en 2004

A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(iv) compounds: application to conformationally flexible systems.

artículo científico publicado en 2010

A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase

scientific article published on 01 September 2019

A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals

artículo científico publicado en 2019

Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective

artículo científico publicado en 2011

Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration

scientific article published on 01 September 2018

Bulky melamine-based Zn-porphyrin tweezer as a CD probe of molecular chirality

artículo científico publicado en 2011

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

scientific article published on 29 April 2020

Computational NMR spectroscopy of organoarsenicals and the natural polyarsenic compound arsenicin A.

artículo científico publicado en 2008

Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods

artículo científico publicado en 2006

DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers The authors wish to thank V. G. Malkin and O. L. Malkina for providing the deMon-NMR program and for helpful discussions

scientific article published on 01 July 2001

DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds.

artículo científico publicado en 2008

DFT study of the NMR properties of xenon in covalent compounds and van der waals complexes-implications for the use of 129Xe as a molecular probe

artículo científico publicado en 2003

Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations

artículo científico publicado en 2010

Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model.

artículo científico publicado en 2016

Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation

scientific article published on 17 June 2016

Effect of the chain length on the structure of ionic liquids: from spatial heterogeneity to ionic liquid crystals.

artículo científico publicado en 2013

Four-Component Relativistic DFT Calculations of (13)C Chemical Shifts of Halogenated Natural Substances

artículo científico publicado en 2015

Fries rearrangement of aryl formates: a mechanistic study by means of 1H, 2H, and 11B NMR spectroscopy and DFT calculations

scientific article published on 01 December 2006

Fully Atomistic Simulations of the Ionic Liquid Crystal [C16mim][NO3]: Orientational Order Parameters and Voids Distribution

artículo científico publicado en 2016

Influence of the ion size on the stability of the smectic phase of ionic liquid crystals

artículo científico publicado en 2020

Insights on nuclease mechanism: the role of proximal ammonium group on phosphate esters cleavage

artículo científico publicado en 2009

Insights on the isotropic-to-smectic A transition in ionic liquid crystals from coarse-grained molecular dynamics simulations: the role of microphase segregation

scientific article published on 23 February 2015

Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations.

artículo científico publicado en 2018

MD simulation of xenon in ionic liquids: Disentangling the cationic and anionic cage effects on the structural and dynamic properties

scholarly article by Diego Frezzato et al published October 2015 in Journal of Molecular Liquids

Metal-mediated J coupling in DNA base pairs: relativistic DFT predictions.

artículo científico publicado en 2007

Metastable State during Melting and Solid-Solid Phase Transition of [CnMim][NO3] (n = 4-12) Ionic Liquids by Molecular Dynamics Simulation

artículo científico publicado en 2017

Mimicking enzymes: cooperation between organic functional groups and metal ions in the cleavage of phosphate diesters

scientific article published on 01 January 2007

New Sulfur-Containing Polyarsenicals from the New Caledonian Sponge Echinochalina bargibanti

artículo científico publicado en 2018

One-bond 1 J(15 N─19 F) spin-spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations

artículo científico publicado en 2019

Orientational Dynamics in the Isotropic Phase of a Nematic Mixture: Subpicosecond Time Resolved Optical Kerr Effect Experiments on ZLI-1167 Liquid Crystal

Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as building blocks for protic ionic liquids: crossing the thin line between ionic and hydrogen bonded materials

artículo científico publicado en 2012

P and Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

artículo científico publicado en 2018

Preferential solvation of glucose and talose in water-acetonitrile mixtures: a molecular dynamics simulation study.

artículo científico publicado en 2010

Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds

artículo científico publicado en 2006

Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C-H bond activation.

artículo científico publicado en 2011

Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model

artículo científico publicado en 2016

Shear-induced structural changes of a smectic-A phase: a computer simulation study

artículo científico publicado en 2002

Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: mass spectrometry and molecular dynamics simulations.

artículo científico publicado en 2005

Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study.

artículo científico publicado en 2013

The Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface

artículo científico publicado en 2019

Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimers

artículo científico publicado en 2012

Tuning Coulombic interactions to stabilize nematic and smectic ionic liquid crystal phases in mixtures of charged soft ellipsoids and spheres

artículo científico publicado en 2017

Uncovering Intramolecular π-Type Hydrogen Bonds in Solution by NMR Spectroscopy and DFT Calculations.

artículo científico publicado en 2016

Understanding cage effects in imidazolium ionic liquids by 129Xe NMR: MD simulations and relativistic DFT calculations

artículo científico publicado en 2014

Understanding the extraordinary deshielding of 129Xe in a permetallated cryptophane by relativistic DFT

artículo científico publicado en 2012

Viologen-based ionic liquid crystals: induction of a smectic A phase by dimerisation

artículo científico publicado en 2014

Zero-field nuclear magnetic resonance spectroscopy of viscous liquids.

artículo científico publicado en 2014

Lista de obras de Giacomo Saielli

"Through-Space" Relativistic Effects on NMR Chemical Shifts of Pyridinium Halide Ionic Liquids

103Rh NMR chemical shifts in organometallic complexes: a combined experimental and density functional study.

A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(iv) compounds: application to conformationally flexible systems.

A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase

A combined LX-NMR and molecular dynamics investigation of the bulk and local structure of ionic liquid crystals

Addressing the stereochemistry of complex organic molecules by density functional theory-NMR: vannusal B in retrospective

Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration

Bulky melamine-based Zn-porphyrin tweezer as a CD probe of molecular chirality

Computational NMR Spectroscopy of Ionic Liquids: [C4C1im]Cl/Water Mixtures

Computational NMR spectroscopy of organoarsenicals and the natural polyarsenic compound arsenicin A.

Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods

DFT Calculation of Intermolecular Nuclear Spin-Spin Coupling in van der Waals Dimers The authors wish to thank V. G. Malkin and O. L. Malkina for providing the deMon-NMR program and for helpful discussions

DFT calculation of 1J(119Sn,13C) and 2J(119Sn,1H) coupling constants in di- and trimethyltin(IV) compounds.

DFT study of the NMR properties of xenon in covalent compounds and van der waals complexes-implications for the use of 129Xe as a molecular probe

Differential solvation free energies of oxonium and ammonium ions: insights from quantum chemical calculations

Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C16mim][NO3]: MD Simulation and Theoretical Model.

Effect of Ion Rigidity on Physical Properties of Ionic Liquids Studied by Molecular Dynamics Simulation

Effect of the chain length on the structure of ionic liquids: from spatial heterogeneity to ionic liquid crystals.

Four-Component Relativistic DFT Calculations of (13)C Chemical Shifts of Halogenated Natural Substances

Fries rearrangement of aryl formates: a mechanistic study by means of 1H, 2H, and 11B NMR spectroscopy and DFT calculations

Fully Atomistic Simulations of the Ionic Liquid Crystal [C16mim][NO3]: Orientational Order Parameters and Voids Distribution

Influence of the ion size on the stability of the smectic phase of ionic liquid crystals

Insights on nuclease mechanism: the role of proximal ammonium group on phosphate esters cleavage

Insights on the isotropic-to-smectic A transition in ionic liquid crystals from coarse-grained molecular dynamics simulations: the role of microphase segregation

Ion pairing in 1-butyl-3-methylpyridinium halide ionic liquids studied using NMR and DFT calculations.

MD simulation of xenon in ionic liquids: Disentangling the cationic and anionic cage effects on the structural and dynamic properties

Metal-mediated J coupling in DNA base pairs: relativistic DFT predictions.

Metastable State during Melting and Solid-Solid Phase Transition of [CnMim][NO3] (n = 4-12) Ionic Liquids by Molecular Dynamics Simulation

Mimicking enzymes: cooperation between organic functional groups and metal ions in the cleavage of phosphate diesters

New Sulfur-Containing Polyarsenicals from the New Caledonian Sponge Echinochalina bargibanti

One-bond 1 J(15 N─19 F) spin-spin coupling constants of cationic fluorinating reagents: Insights from DFT calculations

Orientational Dynamics in the Isotropic Phase of a Nematic Mixture: Subpicosecond Time Resolved Optical Kerr Effect Experiments on ZLI-1167 Liquid Crystal

Oxadiazolyl-pyridines and perfluoroalkyl-carboxylic acids as building blocks for protic ionic liquids: crossing the thin line between ionic and hydrogen bonded materials

P and Pt solid-state NMR and DFT studies on platinum(i) and platinum(ii) complexes

Preferential solvation of glucose and talose in water-acetonitrile mixtures: a molecular dynamics simulation study.

Relativistic DFT Calculation of (119)Sn Chemical Shifts and Coupling Constants in Tin Compounds

Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane σ-complexes: insights on C-H bond activation.

Role of the Electrostatic Interactions in the Stabilization of Ionic Liquid Crystals: Insights from Coarse-Grained MD Simulations of an Imidazolium Model

Shear-induced structural changes of a smectic-A phase: a computer simulation study

Solvation of tetraalkylammonium chlorides in acetonitrile-water mixtures: mass spectrometry and molecular dynamics simulations.

Spectroscopic signatures of the carbon buckyonions C60@C180 and C60@C240: a dispersion-corrected DFT study.

The Te Chemical Shift of Diphenyl Ditelluride: Chasing Conformers over a Flat Energy Surface

Thermal behaviour and electrochemical properties of bis(trifluoromethanesulfonyl)amide and dodecatungstosilicate viologen dimers

Tuning Coulombic interactions to stabilize nematic and smectic ionic liquid crystal phases in mixtures of charged soft ellipsoids and spheres

Uncovering Intramolecular π-Type Hydrogen Bonds in Solution by NMR Spectroscopy and DFT Calculations.

Understanding cage effects in imidazolium ionic liquids by 129Xe NMR: MD simulations and relativistic DFT calculations

Understanding the extraordinary deshielding of 129Xe in a permetallated cryptophane by relativistic DFT

Viologen-based ionic liquid crystals: induction of a smectic A phase by dimerisation

Zero-field nuclear magnetic resonance spectroscopy of viscous liquids.