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

Bonding between strongly repulsive metal atoms: an oxymoron made real in a confined space of endohedral metallofullerenes

(2012) Alexey A. Popov et al.   CHEMICAL COMMUNICATIONS

From “Loose” to “Dense” Crystalline Phases of Calcium Carbonate through “Repulsive” Interactions: An Experimental Charge-Density Study

(2012) Yulia V. Nelyubina et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hapticity Uncovered: Real-Space Bonding Indicators for Zincocene Chemistry

(2012) Stefan Mebs et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Accurate integration over atomic regions bounded by zero-flux surfaces

(2012) Pavel M. Polestshuk   JOURNAL OF COMPUTATIONAL CHEMISTRY

The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set

(2012) Wei Gao et al.   JOURNAL OF MOLECULAR MODELING

Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen···Oxygen and Other Y···Y Interactions

(2012) Mirosl̷aw Jabłoński   JOURNAL OF PHYSICAL CHEMISTRY A

Chemistry of endohedral metallofullerenes: the role of metals

(2011) Xing Lu et al.   CHEMICAL COMMUNICATIONS

Packed to the Rafters: Filling up C60 with Rare Gas Atoms

(2011) Ralf Tonner et al.   CHEMPHYSCHEM

The “Hockey Sticks” Effect Revisited: The Conformational and Electronic Properties of 3,7-Dithia-1,5-diazabicyclo[3.3.1]nonane from the QTAIM Perspective

(2011) I. S. Bushmarinov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

QTAIM and ETS-NOCV Analyses of Intramolecular CH···HC Interactions in Metal Complexes

(2011) Ignacy Cukrowski 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

On the non-existence of parallel universes in chemistry

(2011) Richard F. W. Bader   Foundations of Chemistry

Hydrogen–hydrogen bonding: A stabilizing interaction in strained chelating rings of metal complexes in aqueous phase

(2010) Ignacy Cukrowski et al.   CHEMICAL PHYSICS LETTERS

Antibond Breaking-The Formation and Decomposition of He@Adamantane: Descriptions, Explanations, and Meaning of Concepts

(2010) Shu-Guang Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

A Density Functional Theory- and Atoms in Molecules-based Study of NiNTA and NiNTPA Complexes toward Physical Properties Controlling their Stability. A New Method of Computing a Formation Constant

(2010) Ignacy Cukrowski et al.   INORGANIC CHEMISTRY

Definition of Molecular Structure: By Choice or by Appeal to Observation?

(2010) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Anion–anion interactions: their nature, energy and role in crystal formation

(2010) Yulia V Nelyubina et al.   RUSSIAN CHEMICAL REVIEWS

Intramolecular noncovalent interactions: Bis(toluene)chromium(0) conformers

(2010) P. I. Dem’yanov et al.   Russian Journal of Physical Chemistry A

When Do Interacting Atoms Form a Chemical Bond? Spectroscopic Measurements and Theoretical Analyses of Dideuteriophenanthrene

(2009) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

How molecules stick together in organic crystals: weak intermolecular interactions

(2009) Jack D. Dunitz et al.   CHEMICAL SOCIETY REVIEWS

Bonding or Nonbonding? Description or Explanation? “Confinement Bonding” of He@adamantane

(2009) Shu-Guang Wang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?

(2009) Robert Ponec et al.   INORGANIC CHEMISTRY

Bond Paths Are Not Chemical Bonds

(2009) Richard F. W. Bader   JOURNAL OF PHYSICAL CHEMISTRY A

Atomic energy in the 'Atoms in Molecules' theory and its use for solving chemical problems

(2009) I S Bushmarinov et al.   RUSSIAN CHEMICAL REVIEWS

Chemical Bonding in the Inclusion Complex of He in Adamantane, He@adam: Antithesis and Complement

(2008) Moritz von Hopffgarten et al.   CHEMISTRY-A EUROPEAN JOURNAL

Chemical Bonding in the Inclusion Complex of He in Adamantane (He@adam): The Origin of the Barrier to Dissociation

(2008) Tatyana Strenalyuk et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Implications of Symmetry of the External Potential on Bond Paths

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He2@C20H20Case Study

(2008) Erick Cerpa et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Tetradehydroadamantane-1,3,5,7-Di- and Tetracations and Their Helium and Hydride Inclusion Complexes: Spherical Aromaticity and Evidence for a Bonding Interaction between Carbon and Helium

(2008) Götz Bucher et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Endohedral Hydrogen Exchange Reactions in C60(nH2@C60,n= 1−5): Comparison of Recent Methods in a High-Pressure Cooker

(2008) Tae Bum Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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