Lista de obras - Julia Contreras-García - Dominio Público Uruguay

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

scientific article published on 26 December 2019

A Quantum Chemical Interpretation of Compressibility in Solids.

artículo científico publicado en 2009

A chemical theory of topological insulators

scientific article published on 01 October 2019

A first step towards quantum energy potentials of electron pairs

artículo científico publicado en 2019

A topological study of chemical bonds under pressure: solid hydrogen as a model case.

artículo científico publicado en 2017

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density.

artículo científico publicado en 2017

Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.

artículo científico publicado en 2011

Are Bond Critical Points Really Critical for Hydrogen Bonding?

artículo científico publicado en 2013

Bases for Understanding Polymerization under Pressure: The Practical Case of CO2

artículo científico publicado en 2009

Characterizing Molecular Interactions in Chemical Systems

artículo científico publicado en 2014

Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

artículo científico publicado en 2011

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.

artículo científico publicado en 2009

Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.

artículo científico publicado en 2012

Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains

artículo científico publicado en 2012

Density-Functional Errors in Alkanes: A Real-Space Perspective.

artículo científico publicado en 2012

Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index

artículo científico publicado en 2014

From ELF to compressibility in solids

artículo científico publicado en 2015

How Electron Localization Function Quantifies and Pictures Chemical Changes in a Solid: The B3 → B1 Pressure Induced Phase Transition in BeO

artículo científico publicado en 2008

How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

scientific article published on 30 November 2015

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

artículo científico publicado en 2014

Localizing electron density errors in density functional theory

artículo científico publicado en 2019

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

scientific article published on 09 October 2019

NCIPLOT: a program for plotting non-covalent interaction regions

artículo científico publicado en 2011

New Way for Probing Bond Strength

scientific article published on 21 February 2020

New electron delocalization tools to describe the aromaticity in porphyrinoids.

artículo científico publicado en 2018

On understanding the chemical origin of band gaps.

artículo científico publicado en 2017

Optical and electronic properties of dense sodium

artículo científico publicado en 2011

Ordered helium trapping and bonding in compressed arsenolite: Synthesis ofAs4O6·2He

scholarly article in Physical Review B, vol. 93 no. 5, February 2016

Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions

artículo científico publicado en 2020

Revealing non-covalent interactions in molecular crystals through their experimental electron densities

artículo científico publicado en 2012

Revealing noncovalent interactions

artículo científico publicado en 2010

Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation

artículo científico publicado en 2014

Silver-catalysed enantioselective addition of O-H and N-H bonds to allenes: a new model for stereoselectivity based on noncovalent interactions

artículo científico publicado en 2012

Six questions on topology in theoretical chemistry

article published in 2015

Steric clash in real space: biphenyl revisited

scientific article published on 16 September 2020

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

artículo científico publicado en 2013

Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones

artículo científico publicado en 2010

The "Inverted Bonds" Revisited: Analysis of "In Silico" Models and of [1.1.1]Propellane by Using Orbital Forces

scientific article published on 06 November 2019

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

artículo científico publicado en 2017

The Missing Entry in the Agostic–Anagostic Series: Rh(I)–η1-C Interactions in P(CH)P Pincer Complexes

artículo científico publicado en 2015

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

artículo científico publicado en 2016

Understanding conductivity in molecular switches: a real space approach in octaphyrins.

artículo científico publicado en 2016

Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials

scientific article published on 01 April 2014

Understanding the molecular switching properties of octaphyrins.

artículo científico publicado en 2016

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy.

artículo científico publicado en 2014

Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study

artículo científico publicado en 2016

Useful applications of the electron localization function in high-pressure crystal chemistry

artículo científico publicado en 2008

Valence-Shell Electron-Pair Repulsion Theory Revisited: An Explanation for Core Polarization

artículo científico publicado en 2019

Lista de obras de Julia Contreras-García

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

A Quantum Chemical Interpretation of Compressibility in Solids.

A chemical theory of topological insulators

A first step towards quantum energy potentials of electron pairs

A topological study of chemical bonds under pressure: solid hydrogen as a model case.

Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density.

Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.

Are Bond Critical Points Really Critical for Hydrogen Bonding?

Bases for Understanding Polymerization under Pressure: The Practical Case of CO2

Characterizing Molecular Interactions in Chemical Systems

Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.

Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.

Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains

Density-Functional Errors in Alkanes: A Real-Space Perspective.

Exploiting the cyclodextrins ability for antioxidants encapsulation: A computational approach to carnosol and carnosic acid embedding

Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index

From ELF to compressibility in solids

How Electron Localization Function Quantifies and Pictures Chemical Changes in a Solid: The B3 → B1 Pressure Induced Phase Transition in BeO

How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene

Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery.

Localizing electron density errors in density functional theory

NCI-ELMO: A New Method To Quickly and Accurately Detect Noncovalent Interactions in Biosystems

NCIPLOT: a program for plotting non-covalent interaction regions

New Way for Probing Bond Strength

New electron delocalization tools to describe the aromaticity in porphyrinoids.

On understanding the chemical origin of band gaps.

Optical and electronic properties of dense sodium

Ordered helium trapping and bonding in compressed arsenolite: Synthesis ofAs4O6·2He

Real-Space Approach to the Reaction Force: Understanding the Origin of Synchronicity/Nonsynchronicity in Multibond Chemical Reactions

Revealing non-covalent interactions in molecular crystals through their experimental electron densities

Revealing noncovalent interactions

Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation

Silver-catalysed enantioselective addition of O-H and N-H bonds to allenes: a new model for stereoselectivity based on noncovalent interactions

Six questions on topology in theoretical chemistry

Steric clash in real space: biphenyl revisited

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones

The "Inverted Bonds" Revisited: Analysis of "In Silico" Models and of [1.1.1]Propellane by Using Orbital Forces

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

The Missing Entry in the Agostic–Anagostic Series: Rh(I)–η1-C Interactions in P(CH)P Pincer Complexes

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

Understanding conductivity in molecular switches: a real space approach in octaphyrins.

Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials

Understanding the molecular switching properties of octaphyrins.

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy.

Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study

Useful applications of the electron localization function in high-pressure crystal chemistry

Valence-Shell Electron-Pair Repulsion Theory Revisited: An Explanation for Core Polarization