Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis

One Molecule, Two Atoms, Three Views, Four Bonds?

(2013) Sason Shaik et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Critical Comments on “One Molecule, Two Atoms, Three Views, Four Bonds?”

(2013) Gernot Frenking et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dative Bonds in Main-Group Compounds: A Case for Fewer Arrows!

(2013) Daniel Himmel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Representations of chemical bonding models in school textbooks – help or hindrance for understanding?

(2013) Anna Bergqvist et al.   Chemistry Education Research and Practice

Kinetics and Mechanisms of Aggregative Nanocrystal Growth

(2013) Fudong Wang et al.   CHEMISTRY OF MATERIALS

Nearly Degenerate Isomers of C(BH)2: Cumulene, Carbene, or Carbone?

(2013) Shiblee R. Barua et al.   CHEMISTRY-A EUROPEAN JOURNAL

Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective

(2013) Anton S. Nizovtsev   JOURNAL OF COMPUTATIONAL CHEMISTRY

Covalent Bonding: The Fundamental Role of the Kinetic Energy

(2013) George B Bacskay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lone Pairs: An Electrostatic Viewpoint

(2013) Anmol Kumar et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The interaction between theory and experiment in charge density analysis

(2013) Phillip Coppens   PHYSICA SCRIPTA

Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding

(2013) Heiko Jacobsen   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

Development of Domino Processes by Using 7-Silylcycloheptatrienes and Its Analogues

(2012) Redouane Beniazza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

(2012) Patricio González-Navarrete et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electronic Rearrangements during the Inversion of Lead Phthalocyanine

(2012) Anton S. Nizovtsev et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

(2012) Patricio González-Navarrete et al.   Journal of Physical Chemistry Letters

Chemistry: A Panoply of Arrows

(2011) Santiago Alvarez   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the non-existence of parallel universes in chemistry

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

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

(2010) Heiko Jacobsen   DALTON TRANSACTIONS

Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach

(2010) Vincent Tognetti et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the bond

(2010) Philip Ball   NATURE

The norcaradiene–cycloheptatriene equilibrium

(2010) Orla A. McNamara et al.   TETRAHEDRON

A Bonding Quandary-or-A Demonstration of the Fact That Scientists Are Not Born With Logic

(2009) Santiago Alvarez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Chemical bonding in view of electron charge density and kinetic energy density descriptors

(2008) Heiko Jacobsen   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electrochemical Reduction of Benzoic Acid and Substituted Benzoic Acids in Some Room Temperature Ionic Liquids

(2008) Debbie S. Silvester et al.   Journal of Physical Chemistry C

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE