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

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

(2016) Filip Sagan et al.   Crystals

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Influence of the Homopolar Dihydrogen Bonding CH⋅⋅⋅HC on Coordination Geometry: Experimental and Theoretical Studies

(2015) Damir A. Safin et al.   CHEMISTRY-A EUROPEAN JOURNAL

From Saturated BN Compounds to Isoelectronic BN/CC Counterparts: An Insight from Computational Perspective

(2015) Filip Sagan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Homopolar dihydrogen bonding in main group hydrides: discovery, consequences, and applications

(2015) David J. Wolstenholme et al.   DALTON TRANSACTIONS

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

Di-hydrogen contact induced lattice instabilities and structural dynamics in complex hydride perovskites

(2015) P Schouwink et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation

(2015) Lando P. Wolters et al.   ACS Catalysis

IQA-embedded fragment attributed molecular system energy change in exploring intramolecular interactions

(2015) Ignacy Cukrowski   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

Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes

(2014) Jun Zhang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Supramolecular Coordination Complexes of theN-Thiophosphorylated 2,5-Dithiobiurea [NHC(S)NHP(S)(OiPr)2]2with ZnIIand CdIIIons - Cation-Induced Dinuclear Mesocate Structure versus Tetranuclear Nanoscaled Aggregate

(2014) Damir A. Safin et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Nature of the water/aromatic parallel alignment interactions

(2014) Mariusz P. Mitoraj et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bay-type H···H “bonding” in cis-2-butene and related species: QTAIM versus NBO description

(2014) Frank Weinhold et al.   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

On the origin of internal rotation in ammonia borane

(2014) Monika Parafiniuk et al.   JOURNAL OF MOLECULAR MODELING

Dispersion Makes the Difference: Bisligated Transition States Found for the Oxidative Addition of Pd(PtBu3)2 to Ar-OSO2R and Dispersion-Controlled Chemoselectivity in Reactions with Pd[P(iPr)(tBu2)]2

(2014) Eirik Lyngvi et al.   ORGANOMETALLICS

The Roles of Dihydrogen Bonds in Amine Borane Chemistry

(2013) Xuenian Chen et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Homopolar Dihydrogen Bonding in Alkali Metal Amidoboranes: Crystal Engineering of Low-Dimensional Molecular Materials

(2013) David J. Wolstenholme et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Origin of Binding of Ammonia–Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV

(2013) Monika Parafiniuk et al.   ORGANOMETALLICS

Thermal desorption of hydrogen from ammonia borane: unexpected role of homopolar B–H⋯H–B interactions

(2012) David J. Wolstenholme et al.   CHEMICAL COMMUNICATIONS

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)

(2012) Mariusz P. Mitoraj et al.   JOURNAL OF MOLECULAR MODELING

Do Nonbonded H--H Interactions in Phenanthrene Stabilize It Relative to Anthracene? A Possible Resolution to this Question and Its Implications for Ligands such as 2,2′-Bipyridyl

(2012) Robert D. Hancock et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

(2012) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

(2011) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2011) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV)

(2011) Mariusz Paweł Mitoraj   JOURNAL OF PHYSICAL CHEMISTRY A

Dihydrogen contacts in alkanes are subtle but not faint

(2011) Jorge Echeverría et al.   Nature Chemistry

Ammonia-Borane and Related Compounds as Dihydrogen Sources

(2010) Anne Staubitz et al.   CHEMICAL REVIEWS

Kinetic energy density and covalent bonding – a complementary analysis at the border of bond and no bond

(2010) Heiko Jacobsen   DALTON TRANSACTIONS

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

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

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Nonpolar Dihydrogen Bonds-On a Gliding Scale from Weak Dihydrogen Interaction to Covalent HH in Symmetric Radical Cations [HnE-H-H-EHn]+

(2008) Andreas Krapp 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