Ill-defined chemical concepts: The problem of quantification

Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic structure methods

(2016) Jörg Grunenberg et al.   Beilstein Journal of Organic Chemistry

Emerging Computational Methods for the Rational Discovery of Allosteric Drugs

(2016) Jeffrey R. Wagner et al.   CHEMICAL REVIEWS

The Weakness of B−H⋅⋅⋅π Interactions: Much Softer than a Hydrogen Bond

(2016) Jörg Grunenberg   CHEMISTRY-A EUROPEAN JOURNAL

The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective

(2016) Mario Piris et al.   CHEMISTRY-A EUROPEAN JOURNAL

C2 in a Box: Determining Its Intrinsic Bond Strength for the X1 Σg + Ground State

(2016) Wenli Zou et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Chemical Bond in C2

(2016) Markus Hermann et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Quadruple Bonding in C2 Reproduces the Properties of the Molecule

(2016) Sason Shaik et al.   CHEMISTRY-A EUROPEAN JOURNAL

B–H···π Interaction: A New Type of Nonclassical Hydrogen Bonding

(2016) Xiaolei Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vielleicht sogar richtig - aber trotzdem sinnlos

(2016)   NACHRICHTEN AUS DER CHEMIE

The Many Guises of Aromaticity

(2015) Roald Hoffmann   AMERICAN SCIENTIST

Fluorine-Rich Fluorides: New Insights into the Chemistry of Polyfluoride Anions

(2015) Thomas Vent-Schmidt et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Comment on “The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum”

(2015) Jörg Grunenberg   CHEMISTRY-A EUROPEAN JOURNAL

Experimental Assessment of the Strengths of B–B Triple Bonds

(2015) Julian Böhnke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

III-defined concepts in chemistry: rigid force constants vs. compliance constants as bond strength descriptors for the triple bond in diboryne

(2015) Jörg Grunenberg   Chemical Science

The boron–boron triple bond? A thermodynamic and force field based interpretation of the N-heterocyclic carbene (NHC) stabilization procedure

(2015) R. Köppe et al.   Chemical Science

A multicentre-bonded [ZnI]8 cluster with cubic aromaticity

(2015) Ping Cui et al.   Nature Communications

The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum

(2014) David Danovich et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantifying Molecular Stiffness and Interaction with Lateral Force Microscopy

(2014) A. J. Weymouth et al.   SCIENCE

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

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

A Response to the Critical Comments on “One Molecule, Two Atoms, Three Views, Four Bonds?”

(2013) David Danovich 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

Quantification of “fuzzy” chemical concepts: a computational perspective

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

Quadruple bonding in C2 and analogous eight-valence electron species

(2012) Sason Shaik et al.   Nature Chemistry

Ambient-Temperature Isolation of a Compound with a Boron-Boron Triple Bond

(2012) H. Braunschweig et al.   SCIENCE

Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

(2011) Paul Ha-Yeon Cheong et al.   CHEMICAL REVIEWS

Structures and Stabilities of Group 13 Adducts [(NHC)(EX3)] and [(NHC)2(E2Xn)] (E=B to In; X=H, Cl; n=4, 2, 0; NHC=N-Heterocyclic Carbene) and the Search for Hydrogen Storage Systems: A Theoretical Study

(2011) Nicole Holzmann et al.   CHEMISTRY-A EUROPEAN JOURNAL

Multiscale modeling of biological functions

(2011) Shina Caroline Lynn Kamerlin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evidence for Interstitial Carbon in Nitrogenase FeMo Cofactor

(2011) T. Spatzal et al.   SCIENCE

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

Efficient computation of compliance matrices in redundant internal coordinates from Cartesian Hessians for nonstationary points

(2010) Kai Brandhorst et al.   JOURNAL OF CHEMICAL PHYSICS

Spectroscopic and Theoretical Studies of Transition Metal Oxides and Dioxygen Complexes

(2009) Yu Gong et al.   CHEMICAL REVIEWS

Two Equivalent eg Orbitals for the Discussion of Bonding in Octahedral Complexes

(2009) Kai Brandhorst et al.   JOURNAL OF CHEMICAL EDUCATION

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry