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

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

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

Hydrogen bond cooperativity and anticooperativity within the water hexamer

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

QTAIM study of substituent effects on the intramolecular hydrogen bond in 3,3′-dihydroxy-4,4′-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol

(2015) Hamed Chegini et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2015) Peter Maxwell et al.   MOLECULAR PHYSICS

Excluding hyperconjugation from the Z conformational preference and investigating its origin: formic acid and beyond

(2015) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Chemical structure and reactivity by means of quantum chemical topology analysis

(2015) Juan Andrés et al.   Computational and Theoretical Chemistry

Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions

(2015) Ignacy Cukrowski et al.   Computational and Theoretical Chemistry

Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

(2014) Juan Andrés et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

The physico-chemical mechanism of the tautomerisation via the DPT of the long Hyp∗·Hyp Watson–Crick base pair containing rare tautomer: A QM and QTAIM detailed look

(2013) Ol’ha O. Brovarets’ et al.   CHEMICAL PHYSICS LETTERS

On critical points and exchange-related properties of intramolecular bonds between two electronegative atoms

(2013) Vincent Tognetti et al.   CHEMICAL PHYSICS LETTERS

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

Communication: An approximation to Bader's topological atom

(2013) Pedro Salvador et al.   JOURNAL OF CHEMICAL PHYSICS

Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect

(2013) David Ferro-Costas et al.   Journal of Chemical Theory and Computation

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

Combined Chemical, Biological and Theoretical DFT-QTAIM Study of Potent Glycosidase Inhibitors Based on Quaternary Indolizinium Salts

(2012) Peter Šafář et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

QTAIM Characteristics of Halogen Bond and Related Interactions

(2012) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

QTAIM Application in Drug Development: Prediction of Relative Stability of Drug Polymorphs from Experimental Crystal Structures

(2011) Yuriy A. Abramov   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

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

(2011) Ferran Feixas 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

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

(2010) Ferran Feixas et al.   Journal of Chemical Theory and Computation

Toward a Combined DFT/QTAIM Description of Agostic Bonds: The Critical Case of a Nb(III) Complex

(2009) Vincent Tognetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Can correlation bring electrons closer together?

(2009) Jason K. Pearson et al.   MOLECULAR PHYSICS

The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CFCF(η5-C5H4)}(η5-C5H5)2Fe2

(2008) Louis J. Farrugia et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY