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List of works by Julia Contreras-García

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.

scientific article published in August 2009

A chemical theory of topological insulators

scientific article published on 01 October 2019

A first step towards quantum energy potentials of electron pairs

scientific article published in 2019

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

scientific article published on 25 September 2017

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

scientific article

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

scientific article published on 25 July 2011

Are Bond Critical Points Really Critical for Hydrogen Bonding?

scientific article published on 23 July 2013

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

scientific article published on 29 January 2009

Characterizing Molecular Interactions in Chemical Systems

scientific article published in December 2014

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

scientific article published in August 2011

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

scientific article published in January 2009

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

scientific article

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

scientific article published on 01 December 2012

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

scientific article published on 2 August 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

scientific article published on 17 February 2014

From ELF to compressibility in solids

scientific article published on 13 April 2015

Highly selective mercury(ii) cations detection in mixed–aqueous media by a ferrocene-based fluorescent receptor ⬇️

scientific article published on February 22, 2012

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

scientific article published in August 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.

scientific article published on 23 August 2014

Localizing electron density errors in density functional theory

scientific article published on 13 September 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

scientific article

New Way for Probing Bond Strength

scientific article published on 21 February 2020

New electron delocalization tools to describe the aromaticity in porphyrinoids.

scientific article published on 11 January 2018

On understanding the chemical origin of band gaps.

scientific article published on 25 August 2017

Optical and electronic properties of dense sodium

scientific article published on 17 May 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

scientific article published on 28 February 2020

Revealing Non‐covalent Interactions in Molecular Crystals through Their Experimental Electron Densities ⬇️

scientific article published on 04 October 2012

Revealing non-covalent interactions in solids: NCI plots revisited ⬇️

scientific article published on July 31, 2012

Revealing noncovalent interactions

scientific article

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

scientific article

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

scientific article published on 24 July 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

scientific article

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

scientific article

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.

scientific article

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

scientific article published on 25 February 2015

Tuning Azoheteroarene Photoswitch Performance through Heteroaryl Design

scientific article published on 23 December 2016

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

scientific article published on 11 February 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.

scientific article published on 29 February 2016

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

scientific article published in June 2014

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

scientific article published on 27 January 2016

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

scientific article published in September 2008

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

scientific article published on 19 July 2019

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