The Chemical Bond in C2

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

Latent harmony in dicarbon between VB and MO theories through orthogonal hybridization of 3σg and 2σu

(2016) Ronglin Zhong et al.   Chemical Science

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

Response to the Comment by J. Grunenberg on “The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum′′

(2015) Sason Shaik et al.   CHEMISTRY-A EUROPEAN JOURNAL

Re-evaluation of the bond length-bond strength rule: The stronger bond is not always the shorter bond

(2015) Elfi Kraka et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

(2015) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C2

(2015) David L. Cooper et al.   MOLECULAR PHYSICS

The boron–boron triple bond in NHC→BB←NHC

(2015) Nicole Holzmann et al.   Chemical Science

More insight in multiple bonding with valence bond theory

(2015) K. Hendrickx et al.   Computational and Theoretical Chemistry

Why is the bond multiplicity in C2 so elusive?

(2015) David L. Cooper et al.   Computational and Theoretical Chemistry

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

(2014) Gernot Frenking   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Quantitative Assessment of the Multiplicity of Carbon–Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, and I

(2014) Robert Kalescky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Local Spin Analysis and Chemical Bonding

(2013) Eloy Ramos-Cordoba et al.   CHEMISTRY-A EUROPEAN JOURNAL

Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

(2013) Jon M. Matxain et al.   JOURNAL OF CHEMICAL PHYSICS

Insights into the Perplexing Nature of the Bonding in C2 from Generalized Valence Bond Calculations

(2013) Lu T. Xu et al.   Journal of Chemical Theory and Computation

Identification of the Strongest Bonds in Chemistry

(2013) Robert Kalescky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene

(2013) Robert Kalescky et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations

(2013) Jan M.L. Martin   MOLECULAR PHYSICS

Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2

(2013) Jeffery S. Boschen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme

(2012) Wenli Zou et al.   JOURNAL OF CHEMICAL PHYSICS

Relating normal vibrational modes to local vibrational modes: benzene and naphthalene

(2012) Wenli Zou et al.   JOURNAL OF MOLECULAR MODELING

Quadruple bonding in C2 and analogous eight-valence electron species

(2012) Sason Shaik et al.   Nature Chemistry

Quadruply bonded carbon

(2012) Jörg Grunenberg   Nature Chemistry

Bounds on the PNOF5 natural geminal occupation numbers

(2012) M. Piris   Computational and Theoretical Chemistry

Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Characterization of CF Bonds with Multiple-Bond Character: Bond Lengths, Stretching Force Constants, and Bond Dissociation Energies

(2009) Elfi Kraka et al.   CHEMPHYSCHEM