Lista de obras - Riccardo Zanasi - Dominio Público Uruguay

AACID: Anisotropy of the Asymmetric Magnetically Induced Current Density Tensor

scientific article published on 08 May 2018

Absolute Configuration Assignment of Chiral Resorcin[4]arenes from ECD Spectra

artículo científico publicado en 2016

Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation

artículo científico publicado en 2015

Absolute configuration assignment of (3-phenyloxirane-2,2-diyl)bis(phenylmethanone) via density functional calculations of optical rotation and vibrational circular dichroism.

artículo científico publicado en 2010

Absolute configuration assignment of inherently chiral calix[4]arenes using DFT calculations of chiroptical properties

artículo científico publicado en 2010

Absolute configuration assignment of norcamphor-derived furyl hydroperoxide using density functional theory calculations of optical rotation and vibrational circular dichroism

artículo científico publicado en 2010

Absolute configuration through the DFT simulation of the optical rotation. importance of the correct selection of the input geometry: a caveat

artículo científico publicado en 2010

Analysis of the Nucleus-Independent Chemical Shifts of [10]Cyclophenacene: Is It an Aromatic or Antiaromatic Molecule?

artículo científico publicado en 2017

Are ring currents still useful to rationalize the benzene proton magnetic shielding?

scientific article published on 01 June 2004

Assessment of ring current models for monocycles

scientific article published on 19 February 2014

Assessment of sigma-diatropicity of the cyclopropane molecule

scientific article published on 01 August 2007

Assignment of the molecular absolute configuration through the ab initio Hartree-Fock calculation of the optical rotation: can the circular dichroism data help in reducing basis set requirements?

artículo científico publicado en 2003

Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings

artículo científico publicado en 2011

Calculation of molecular magnetic properties within the Landau gauge

scientific article published on 01 May 1992

Cationic half-sandwich quinolinophaneoxazoline-based (η6-p-cymene)ruthenium(II) complexes exhibiting different chirality types: synthesis and structural determination by complementary spectroscopic methods

scientific article published on 01 January 2014

Characterization of the species-dependent ketoprofen/albumin binding modes by induced CD spectroscopy and TD-DFT calculations

artículo científico publicado en 2014

Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: theoretical study of (R(a))-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine

artículo científico publicado en 2007

Chiral triazole fungicide difenoconazole: absolute stereochemistry, stereoselective bioactivity, aquatic toxicity, and environmental behavior in vegetables and soil.

artículo científico publicado en 2013

Conformational flexibility and absolute stereochemistry of (3R)-3-hydroxy-4-aryl-β-lactams investigated by chiroptical properties and TD-DFT calculations

artículo científico publicado en 2012

Decomposition of Molecular Integrals into Atomic Contributions via Becke Partitioning Scheme: a Caveat

artículo científico publicado en 2021

Delocalization energy retrieved from the current density tensor

artículo científico publicado en 2019

Delocalized currents without a ring of bonded atoms: strong delocalized electron currents induced by magnetic fields in noncyclic molecules

artículo científico publicado en 2014

Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes

artículo científico publicado en 2020

Designing paramagnetic circulenes

scientific article published on 01 January 2007

Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents

scientific article published on 01 June 2006

Determination of 13C/12C carbon isotope ratio

artículo científico publicado en 2006

Determination of the absolute configuration of a novel tetrasubstituted isoindolinone by vibrational circular dichroism.

artículo científico publicado en 2017

Efficient mapping of ring currents in fullerenes and other curved carbon networks

Electric and magnetic nuclear shielding tensors: A study of the water molecule

artículo científico publicado en 1986

Energetic stabilization of d-camphor via weak neutral currents

artículo científico publicado en 1999

Hydrogen-hydrogen bonding: the current density perspective

artículo científico publicado en 2015

Induced orbital paramagnetism and paratropism in closed-shell molecules

scientific article published on 01 December 2009

Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system

Investigation of the p-coronene series in the context of the 'annulene-within-an-annulene' model by means of ipso-centric ab initio calculations of π-electron currents

artículo científico publicado en 2013

Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

artículo científico publicado en 2004

Magnetic euripi in corannulene

artículo científico publicado en 2008

Magnetically Induced Current Density Spatial Domains

artículo científico publicado en 2019

Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism

artículo científico publicado en 2017

Mycoleptones A–C and Polyketides from the Endophyte Mycoleptodiscus indicus ⬇️

artículo científico publicado en 2014

Nuclear Magnetoelectric Shieldings for Chiral Discrimination in NMR Spectroscopy. Theoretical Study of (Ra)-1,3-Dimethylallene, (2R)-2-Methyloxirane, and (2R)-N-Methyloxaziridine Molecules

artículo científico publicado en 2007

On the additivity of current density in polycyclic aromatic hydrocarbons

artículo científico publicado en 2009

On the calculation of parity-violating energies in hydrogen peroxide and hydrogen disulphide molecules within the random-phase approximation

Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule

artículo científico publicado en 2000

Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems

artículo científico publicado en 2020

Quantum-mechanical sum rules and gauge invariance: A study of the HF molecule

artículo científico publicado en 1985

Relative Weights of σ and π Ring Currents in a Few Simple Monocycles

scientific article published on 01 November 2010

Response tensors for chiral discrimination in NMR spectroscopy

Reversal of Clar's Aromatic-Sextet Rule in Ultrashort Single-End-Capped [5,5] Carbon Nanotubes

scientific article published on 27 May 2020

Ring Current Model and Anisotropic Magnetic Response of Cyclopropane

scientific article published on 18 June 2010

Ring-current signatures in shielding-density maps

article published in 2005

Searching for a good candidate to perform a chiral nuclear magnetic resonance experiment in disordered phase: A study of 8,9‐difluoro‐P‐hexahelicene ⬇️

artículo científico publicado el 1 de octubre de 2011

Short-range solvation effects on chiroptical properties: a time-dependent density functional theory and ab initio molecular dynamics computational case study on austdiol

artículo científico publicado en 2014

Spatial ring current model of the [2.2]paracyclophane molecule

artículo científico publicado en 2007

Stereochemical and conformational study on fenoterol by ECD spectroscopy and TD-DFT calculations

artículo científico publicado en 2013

Stereochemical characterization of fluorinated 2-(phenanthren-1-yl)propionic acids by enantioselective high performance liquid chromatography analysis and electronic circular dichroism detection

artículo científico publicado en 2011

Stopped-Flow Enantioselective HPLC-CD Analysis and TD-DFT Stereochemical Characterization of Methyl Trans-3-(3,4-Dimethoxyphenyl)Glycidate

artículo científico publicado en 2015

The importance of molecular vibrations: the sign change of the optical rotation of methyloxirane

artículo científico publicado en 2005

The making of ring currents

artículo científico publicado en 2016

The molecular electronic structure revealed by the magnetically induced Lorentz force density

scientific article published on 01 September 2020

Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field

artículo científico publicado en 1994

Three contra-rotating currents from a rational design of polycyclic aromatic hydrocarbons: altan-corannulene and altan-coronene

artículo científico publicado en 2012

Topology of magnetic-field-induced current-density field in diatropic monocyclic molecules

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

scientific article published on 01 February 2015

Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators

artículo científico publicado en 2005

Lista de obras de Riccardo Zanasi

AACID: Anisotropy of the Asymmetric Magnetically Induced Current Density Tensor

Absolute Configuration Assignment of Chiral Resorcin[4]arenes from ECD Spectra

Absolute Configuration Assignment of a Paraconic Acid Derivative via Vibrational Circular Dichroism Spectroscopy and Density Functional Theory Calculation

Absolute configuration assignment of (3-phenyloxirane-2,2-diyl)bis(phenylmethanone) via density functional calculations of optical rotation and vibrational circular dichroism.

Absolute configuration assignment of inherently chiral calix[4]arenes using DFT calculations of chiroptical properties

Absolute configuration assignment of norcamphor-derived furyl hydroperoxide using density functional theory calculations of optical rotation and vibrational circular dichroism

Absolute configuration through the DFT simulation of the optical rotation. importance of the correct selection of the input geometry: a caveat

Analysis of the Nucleus-Independent Chemical Shifts of [10]Cyclophenacene: Is It an Aromatic or Antiaromatic Molecule?

Are ring currents still useful to rationalize the benzene proton magnetic shielding?

Assessment of ring current models for monocycles

Assessment of sigma-diatropicity of the cyclopropane molecule

Assignment of the molecular absolute configuration through the ab initio Hartree-Fock calculation of the optical rotation: can the circular dichroism data help in reducing basis set requirements?

Beyond NICS: estimation of the magnetotropicity of inorganic unsaturated planar rings

Calculation of molecular magnetic properties within the Landau gauge

Cationic half-sandwich quinolinophaneoxazoline-based (η6-p-cymene)ruthenium(II) complexes exhibiting different chirality types: synthesis and structural determination by complementary spectroscopic methods

Characterization of the species-dependent ketoprofen/albumin binding modes by induced CD spectroscopy and TD-DFT calculations

Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: theoretical study of (R(a))-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine

Chiral triazole fungicide difenoconazole: absolute stereochemistry, stereoselective bioactivity, aquatic toxicity, and environmental behavior in vegetables and soil.

Conformational flexibility and absolute stereochemistry of (3R)-3-hydroxy-4-aryl-β-lactams investigated by chiroptical properties and TD-DFT calculations

Decomposition of Molecular Integrals into Atomic Contributions via Becke Partitioning Scheme: a Caveat

Delocalization energy retrieved from the current density tensor

Delocalized currents without a ring of bonded atoms: strong delocalized electron currents induced by magnetic fields in noncyclic molecules

Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes

Designing paramagnetic circulenes

Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents

Determination of 13C/12C carbon isotope ratio

Determination of the absolute configuration of a novel tetrasubstituted isoindolinone by vibrational circular dichroism.

Efficient mapping of ring currents in fullerenes and other curved carbon networks

Electric and magnetic nuclear shielding tensors: A study of the water molecule

Energetic stabilization of d-camphor via weak neutral currents

Hydrogen-hydrogen bonding: the current density perspective

Induced orbital paramagnetism and paratropism in closed-shell molecules

Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system

Investigation of the p-coronene series in the context of the 'annulene-within-an-annulene' model by means of ipso-centric ab initio calculations of π-electron currents

Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

Magnetic euripi in corannulene

Magnetically Induced Current Density Spatial Domains

Model-averaging of ab initio spectra for the absolute configuration assignment via vibrational circular dichroism

Mycoleptones A–C and Polyketides from the Endophyte Mycoleptodiscus indicus ⬇️

Nuclear Magnetoelectric Shieldings for Chiral Discrimination in NMR Spectroscopy. Theoretical Study of (Ra)-1,3-Dimethylallene, (2R)-2-Methyloxirane, and (2R)-N-Methyloxaziridine Molecules

On the additivity of current density in polycyclic aromatic hydrocarbons

On the calculation of parity-violating energies in hydrogen peroxide and hydrogen disulphide molecules within the random-phase approximation

Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule

Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems

Quantum-mechanical sum rules and gauge invariance: A study of the HF molecule

Relative Weights of σ and π Ring Currents in a Few Simple Monocycles

Response tensors for chiral discrimination in NMR spectroscopy

Reversal of Clar's Aromatic-Sextet Rule in Ultrashort Single-End-Capped [5,5] Carbon Nanotubes

Ring Current Model and Anisotropic Magnetic Response of Cyclopropane

Ring-current signatures in shielding-density maps

Searching for a good candidate to perform a chiral nuclear magnetic resonance experiment in disordered phase: A study of 8,9‐difluoro‐P‐hexahelicene ⬇️

Short-range solvation effects on chiroptical properties: a time-dependent density functional theory and ab initio molecular dynamics computational case study on austdiol

Spatial ring current model of the [2.2]paracyclophane molecule

Stereochemical and conformational study on fenoterol by ECD spectroscopy and TD-DFT calculations

Stereochemical characterization of fluorinated 2-(phenanthren-1-yl)propionic acids by enantioselective high performance liquid chromatography analysis and electronic circular dichroism detection

Stopped-Flow Enantioselective HPLC-CD Analysis and TD-DFT Stereochemical Characterization of Methyl Trans-3-(3,4-Dimethoxyphenyl)Glycidate

The importance of molecular vibrations: the sign change of the optical rotation of methyloxirane

The making of ring currents

The molecular electronic structure revealed by the magnetically induced Lorentz force density

Theoretical study of the magnetic properties of a methane molecule in a nonuniform magnetic field

Three contra-rotating currents from a rational design of polycyclic aromatic hydrocarbons: altan-corannulene and altan-coronene

Topology of magnetic-field-induced current-density field in diatropic monocyclic molecules

Topology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems

Why Downfield Proton Chemical Shifts Are Not Reliable Aromaticity Indicators