Interacting Quantum Atoms—A Review

Efficient implementation of the interacting quantum atoms energy partition of the second‐order Møller–Plesset energy

(2020) José Luis Casals‐Sainz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Contributions of IQA electron correlation in understanding the chemical bond and non-covalent interactions

(2020) Arnaldo F. Silva et al.   STRUCTURAL CHEMISTRY

An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study of the Halogen Bond with Explicit Analysis of Electron Correlation

(2020) Ibon Alkorta et al.   MOLECULES

A Comparison of the Interacting Quantum Atoms (IQA) Analysis of the Two-Particle Density-Matrices of MP4SDQ and CCSD

(2020) Mark A. Vincent et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Does the Intra-atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?

(2019) Benjamin C. B. Symons et al.   ChemistryOpen

Anomalous Halogen–Halogen Interaction Assists Radial Chromophoric Assembly

(2019) M. A. Niyas et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fast quantum crystallography

(2019) Walter Polkosnik et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Tetrel Interactions from an Interacting Quantum Atoms Perspective

(2019) José Luis Casals-Sainz et al.   MOLECULES

The kernel energy method applied to quantum theory of atoms in molecules – energies of interacting quantum atoms

(2019) Lou Massa et al.   CHEMICAL PHYSICS LETTERS

Exploiting the full quantum crystallography

(2018) Lou Massa et al.   CANADIAN JOURNAL OF CHEMISTRY

Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

(2018) Daniel Menéndez-Crespo et al.   CHEMISTRY-A EUROPEAN JOURNAL

Using the Relative Energy Gradient Method with Interacting Quantum Atoms to Determine the Reaction Mechanism and Catalytic Effects in the Peptide Hydrolysis in HIV-1 Protease

(2018) Joseph C. R. Thacker et al.   CHEMISTRY-A EUROPEAN JOURNAL

Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

(2018) Dimas Suárez et al.   CHEMPHYSCHEM

Halogen Bonds in Clathrate Cages: A Real Space Perspective

(2018) José Manuel Guevara-Vela et al.   CHEMPHYSCHEM

The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions

(2018) Nicodemo Di Pasquale et al.   JOURNAL OF CHEMICAL PHYSICS

MP2-IQA: upscaling the analysis of topologically partitioned electron correlation

(2018) Arnaldo F. Silva et al.   JOURNAL OF MOLECULAR MODELING

Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

(2018) José Luis Casals-Sainz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fluorine Gauche Effect Explained by Electrostatic Polarization Instead of Hyperconjugation: An Interacting Quantum Atoms (IQA) and Relative Energy Gradient (REG) Study

(2018) Joseph C. R. Thacker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

(2018) Joseph C. R. Thacker et al.   MOLECULAR SIMULATION

Understanding the reaction mechanism of the oxidative addition of ammonia by (PXP)Ir(i) complexes: the role of the X group

(2018) J. Munarriz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Real space bond orders are energetic descriptors

(2018) A. Martín Pendás et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Acidity and basicity interplay in amide and imide self-association

(2018) Wilmer E. Vallejo Narváez et al.   Chemical Science

Revitalizing the concept of bond order through delocalization measures in real space

(2018) Carlos Outeiral et al.   Chemical Science

Electronic, Magnetic, and Theoretical Characterization of (NH4)4UF8, a Simple Molecular Uranium(IV) Fluoride

(2018) Alexander T. Chemey et al.   INORGANIC CHEMISTRY

On Fe–Fe Dumbbells in the Ideal and Real Structures of FeGa3

(2018) Frank R. Wagner et al.   INORGANIC CHEMISTRY

A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

(2018) Paul L. A. Popelier et al.   THEORETICAL CHEMISTRY ACCOUNTS

On the role of substituent in noncovalent functionalization of graphene and organophosphor recognition: IQA and SAPT perspective

(2017) Nabi Javadi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

(2017) Mark A. Vincent et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

(2017) James L. McDonagh et al.   Journal of Chemical Theory and Computation

Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective

(2017) Peter I. Maxwell et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Energetic Analysis of Conjugated Hydrocarbons Using the Interacting Quantum Atoms Method

(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

An interacting quantum atom study of model SN 2 reactions (X- ···CH3 X, X = F, Cl, Br, and I)

(2017) Ibon Alkorta et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes

(2017) Farnaz Heidar-Zadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantifying Electron Correlation of the Chemical Bond

(2017) James L. McDonagh et al.   Journal of Physical Chemistry Letters

Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1–5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction

(2017) Gabriel Buralli et al.   MOLECULES

Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide–water complex, and the sulfanilamide dimer

(2017) Thomas Uhlemann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde

(2017) Eduardo Romero-Montalvo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometry Optimization with Machine Trained Topological Atoms

(2017) François Zielinski et al.   Scientific Reports

Intramolecular C–H···H–C Contacts in Diheteroaryl Ketones and Thioketones: A Theoretical Analysis

(2016) Piotr Matczak   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Partitioning dynamic electron correlation energy: Viewing Møller-Plesset correlation energies through Interacting Quantum Atom (IQA) energy partitioning

(2016) James L. McDonagh et al.   CHEMICAL PHYSICS LETTERS

Charged versus Neutral Hydrogen-Bonded Complexes: Is There a Difference in the Nature of the Hydrogen Bonds?

(2016) Ibon Alkorta et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Electron correlation in the interacting quantum atoms partition via coupled-cluster lagrangian densities

(2016) Fernando José Holguín-Gallego et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

(2016) Stuart J Davie et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interacting quantum fragments-rooted preorganized-interacting fragments attributed relative molecular stability of the BeIIcomplexes of nitrilotriacetic acid and nitrilotri-3-propionic acid

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

A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes

(2016) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Torquoselectivity in Cyclobutene Ring Openings and the Interatomic Interactions That Control Them

(2016) José Enrique Barquera-Lozada   JOURNAL OF PHYSICAL CHEMISTRY A

Nature of intramolecular interactions of vitamin C in view of interacting quantum atoms: the role of hydrogen bond cooperativity on geometry

(2016) Saeid Ebrahimi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

(2016) Peter Maxwell et al.   THEORETICAL CHEMISTRY ACCOUNTS

Intramolecular halogen bonding: an interacting quantum atoms study

(2016) Meziane Yahia-Ouahmed et al.   THEORETICAL CHEMISTRY ACCOUNTS

Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach

(2016) E. Francisco et al.   THEORETICAL CHEMISTRY ACCOUNTS

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition

(2016) Isela Ruiz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)2BH3 and KN(CH3)2BH3

(2016) Filip Sagan et al.   Crystals

Does Fluorine Participate in Halogen Bonding?

(2015) Kiamars Eskandari et al.   CHEMISTRY-A EUROPEAN JOURNAL

Pentafluoroethyl-substituted α-silanes: model compounds for new insights

(2015) Benedikt Waerder et al.   DALTON TRANSACTIONS

Conformational and Bonding Properties of 3,3-Dimethyl- and 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane: A Case Study Employing the Monte Carlo Method in Gas Electron Diffraction

(2015) Yury V. Vishnevskiy et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Transferable atoms: an intra-atomic perspective through the study of homogeneous oligopeptides

(2015) Peter Maxwell et al.   MOLECULAR PHYSICS

On the non-classical contribution in lone-pair–π interaction: IQA perspective

(2015) Zahra Badri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multi-center covalency: revisiting the nature of anion–π interactions

(2015) Cina Foroutan-Nejad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical data

(2015) Alexander V. Belyakov et al.   STRUCTURAL CHEMISTRY

Conformers of diheteroaryl ketones and thioketones: a quantum chemical study of their properties and fundamental intramolecular energetic effects

(2015) Piotr Matczak et al.   STRUCTURAL CHEMISTRY

Understanding the bifurcated halogen bonding N⋯Hal⋯N in bidentate diazaheterocyclic compounds

(2015) Ekaterina Bartashevich et al.   Computational and Theoretical Chemistry

Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory

(2015) Rodrigo Chávez-Calvillo et al.   Computational and Theoretical Chemistry

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

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

Halogenotrinitromethanes: A Combined Study in the Crystalline and Gaseous Phase and Using Quantum Chemical Methods

(2014) Thomas M. Klapötke et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Metal-Free Decarboxylative Hetero-Diels–Alder Synthesis of 3-Hydroxypyridines: A Rapid Access to N-Fused Bicyclic Hydroxypiperidine Scaffolds

(2014) Laurie-Anne Jouanno et al.   JOURNAL OF ORGANIC CHEMISTRY

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

(2014) Ekaterina V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules

(2014) David Ferro-Costas 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

Forced Bonding and QTAIM Deficiencies: A Case Study of the Nature of Interactions in He@Adamantane and the Origin of the High Metastability

(2013) Piotr I. Dem'yanov 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

Chemical Interactions and Spin Structure in (O2)4: Implications for the ε-O2 Phase

(2013) M. A. García-Revilla et al.   Journal of Chemical Theory and Computation

The Nature of the Interaction of Dimethylselenide with IIIA Group Element Compounds

(2013) Timur I. Madzhidov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Physical Nature of Halogen Bonds: A QTAIM Study

(2013) Olga A. Syzgantseva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Bond Path and an Attractive Ehrenfest Force Do Not Necessarily Indicate Bonding Interactions: Case Study on M2X2 (M=Li, Na, K; X=H, OH, F, Cl)

(2012) Piotr Dem'yanov et al.   CHEMISTRY-A EUROPEAN JOURNAL

On The Lower Lewis Basicity of Siloxanes Compared to Ethers

(2012) Jack Passmore et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

(2011) Marco García-Revilla et al.   Journal of Chemical Theory and Computation

The Nature of the Interaction of Organoselenium Molecules with Diiodine

(2011) Timur I. Madzhidov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules

(2011) Marco García-Revilla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

(2011) Davide Tiana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

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

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