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

Are orbital-resolved shared-electron distribution indices and Cioslowski covalent bond orders useful for molecules?

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

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

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

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

(2014) Muammar El Khatib et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctions

(2014) E. Francisco et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Improved definition of bond orders for correlated wave functions

(2012) I. Mayer   CHEMICAL PHYSICS LETTERS

Domain-averaged Fermi-hole analysis for solids

(2012) Alexey I. Baranov et al.   JOURNAL OF CHEMICAL PHYSICS

Quadruple bonding in C2 and analogous eight-valence electron species

(2012) Sason Shaik et al.   Nature Chemistry

Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

(2011) Marco García-Revilla et al.   Journal of Chemical Theory and Computation

Restoring orbital thinking from real space descriptions: bonding in classical and non-classical transition metal carbonyls

(2011) Davide Tiana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Bonding Conundrums in the C2Molecule: A Valence Bond Study

(2010) Peifeng Su et al.   Journal of Chemical Theory and Computation

Influence of Atoms-in-Molecules Methods on Shared-Electron Distribution Indices and Domain-Averaged Fermi Holes†

(2010) Patrick Bultinck et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Anatomy of bond formation: Insights from the analysis of domain-averaged Fermi holes in momentum space

(2009) David L. Cooper et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Peculiarities of Multiple Cr−Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes

(2009) R. Ponec et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analytic Models of Domain-Averaged Fermi Holes: A New Tool for the Study of the Nature of Chemical Bonds

(2008) Robert Ponec et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structure and bonding in binuclear metal carbonyls from the analysis of domain averaged Fermi holes. I. Fe2(CO)9 and Co2(CO)8

(2008) Robert Ponec et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and Bonding in Binuclear Metal Carbonyls from the Analysis of Domain Averaged Fermi Holes. 2. Fe2(CO)82−and Fe2(CO)8

(2008) Robert Ponec et al.   JOURNAL OF PHYSICAL CHEMISTRY A