Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
Published 2016 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition
Authors
Keywords
Interacting quantum atoms, Fermi and Coulomb correlation, Spin-dependent one and two-electron matrices, Delocalisation indices, HF/CC transition densities
Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 135, Issue 9, Pages -
Publisher
Springer Nature
Online
2016-08-08
DOI
10.1007/s00214-016-1957-y
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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)CFCF(η5-C5H4)}(η5-C5H5)2Fe2
- (2008) Louis J. Farrugia et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started