Multiwfn: A multifunctional wavefunction analyzer
T Lu, F Chen - Journal of computational chemistry, 2012 - Wiley Online Library
Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …
Calculating and visualizing real space function, such as electrostatic potential and electron …
Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions
A cross ELF/NCI analysis is tested over prototypical organic reactions. The synergetic use of
ELF and NCI enables the understanding of reaction mechanisms since each method can …
ELF and NCI enables the understanding of reaction mechanisms since each method can …
Six questions on topology in theoretical chemistry
The paper collects the answers of the authors to the following questions:• What is the
significance of topological approach?• Can new chemical concepts be found by a …
significance of topological approach?• Can new chemical concepts be found by a …
New insights in quantum chemical topology studies using numerical grid‐based analyses
D Kozlowski, J Pilme - Journal of computational chemistry, 2011 - Wiley Online Library
Abstract New insights in Quantum Chemical Topology of one‐electron density functions
have been proposed here by using a recent grid‐based algorithm (Tang et al., J Phys …
have been proposed here by using a recent grid‐based algorithm (Tang et al., J Phys …
A review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
Recent advances on the use of the information content of the pair density to understand
bonding and reactivity of molecular systems are presented. Two quantities are described:(1) …
bonding and reactivity of molecular systems are presented. Two quantities are described:(1) …
Synthesis, Mossbauer characterization, and ab initio modeling of iron oxide nanoparticles of medical interest functionalized by dopamine
J Fouineau, K Brymora, L Ourry… - The Journal of …, 2013 - ACS Publications
Polyol made from about 10 nm sized maghemite nanoparticles was functionalized by a
hydrophilic catechol derivative, namely, dopamine. Infrared spectroscopy confirmed the …
hydrophilic catechol derivative, namely, dopamine. Infrared spectroscopy confirmed the …
Topological analysis of the electron delocalization range
BG Janesko - Journal of Computational Chemistry, 2016 - Wiley Online Library
The electron delocalization range function EDR ()(Janesko et al., J. Chem. Phys. 2014, 141,
144104) quantifies the extent to which an electron at point in a calculated wavefunction …
144104) quantifies the extent to which an electron at point in a calculated wavefunction …
Is the Pauli exclusion principle the origin of electron localisation?
In this work, we inquire into the origins of the electron localisation as obtained from the
information content of the same-spin pair density, γσ, σ (r2∣ r1). To this end, we consider …
information content of the same-spin pair density, γσ, σ (r2∣ r1). To this end, we consider …
Understanding the ε and ζ high-pressure solid phases of oxygen. systematic periodic density functional theory studies using localized atomic basis
AJ Ochoa-Calle, CM Zicovich-Wilson… - Journal of Chemical …, 2015 - ACS Publications
The experimentally characterized ε and ζ phases of solid oxygen are studied by periodic
Hartree–Fock (HF) and Density Functional Theory calculations at pressures from 10 to 160 …
Hartree–Fock (HF) and Density Functional Theory calculations at pressures from 10 to 160 …
The electron localization as the information content of the conditional pair density
In the present work, the information gained by an electron for “knowing” about the position of
another electron with the same spin is calculated using the Kullback-Leibler divergence (D …
another electron with the same spin is calculated using the Kullback-Leibler divergence (D …