Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

Chemical bonding in excited states: Energy transfer and charge redistribution from a real space perspective

(2017) Jesús Jara-Cortés et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A multipolar approach to the interatomic covalent interaction energy

(2017) Evelio Francisco et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How Electronic Excitation Can be Used to Inhibit Some Mechanisms Associated to Substituent Effects

(2016) David Ferro-Costas et al.   CHEMPHYSCHEM

On the Stability ofCis-andTrans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes

(2016) Ignacy Cukrowski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology

(2016) Zahra Badri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron delocalization and electron density of small polycyclic aromatic hydrocarbons in singlet excited states

(2016) Mar Estévez-Fregoso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron density analysis of bent aromatic molecules: intramolecular interactions in small paracyclophanes

(2016) Jesús Hernández-Trujillo   THEORETICAL CHEMISTRY ACCOUNTS

Quantifying aromaticity with electron delocalisation measures

(2015) Ferran Feixas et al.   CHEMICAL SOCIETY REVIEWS

The barrier to the methyl rotation in C is -2-butene and its isomerization energy to T rans -2-butene, revisited

(2015) Chérif F. Matta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M2(CO)8]n Systems

(2015) Davide Tiana et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aromaticity of rings-in-molecules (RIMs) from electron localization–delocalization matrices (LDMs)

(2015) Ismat Sumar et al.   PHYSICA SCRIPTA

Is NICS a reliable aromaticity index for transition metal clusters?

(2015) Cina Foroutan-Nejad   THEORETICAL CHEMISTRY ACCOUNTS

Halogen–halogen interactions in perhalogenated ethanes: An interacting quantum atoms study

(2015) Meziane Yahia-Ouahmed et al.   Computational and Theoretical Chemistry

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

(2014) Kiamars Eskandari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen–Hydrogen Bonds in Highly Branched Alkanes and in Alkane Complexes: A DFT, ab initio, QTAIM, and ELF Study

(2014) Norberto K. V. Monteiro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory and Bader's atoms-in-molecules theory: towards a vivid dialogue

(2014) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Domain-Averaged Exchange-Correlation Energies as a Physical Underpinning for Chemical Graphs

(2013) M. García-Revilla et al.   CHEMPHYSCHEM

Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

(2013) Jan Dillen   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the physical role of exchange in the formation of an intramolecular bond path between two electronegative atoms

(2013) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures

(2011) Ferran Feixas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity

(2011) Cina Foroutan-Nejad   JOURNAL OF PHYSICAL CHEMISTRY A

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

(2010) Miquel Solà et al.   Symmetry-Basel

Torsional Barriers and Equilibrium Angle of Biphenyl: Reconciling Theory with Experiment

(2008) Mikael P. Johansson et al.   Journal of Chemical Theory and Computation

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

(2008) A. Martín Pendás et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY