Predicting new, simple inorganic species by quantum chemical calculations: some successes

Phosphination of Carbon Monoxide: A Simple Synthesis of Sodium Phosphaethynolate (NaOCP)

(2011) Florian Frank Puschmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Physics behind Chemistry and the Periodic Table

(2011) Pekka Pyykkö   CHEMICAL REVIEWS

Molecular Hume–Rothery Compounds [M(ZnR)n] and [M(ZnR)a(GaR)b] (a+ 2b=n≥ 8): Relations of Coordination Polyhedra and Electronic Structure

(2011) Mariusz Molon et al.   INORGANIC CHEMISTRY

Infrared spectroscopy of endohedral HD and D2 in C60

(2011) Min Ge et al.   JOURNAL OF CHEMICAL PHYSICS

Small Molecules in C60and C70: Which Complexes Could Be Stabilized?

(2011) Tatiana Korona et al.   Journal of Chemical Theory and Computation

Characterization of Bonding in Cesium Uranyl Chloride: Topological Analysis of the Experimental Charge Density

(2011) Vladimir V. Zhurov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Building a Bridge between Coordination Compounds and Clusters: Bonding Analysis of the Icosahedral Molecules [M(ER)12] (M = Cr, Mo, W; E = Zn, Cd, Hg)

(2011) Moritz von Hopffgarten et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Mechanism of Decomposition of the Human Defense Factor Hypothiocyanite Near Physiological pH

(2011) József Kalmár et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of the Missing Oxide of Xenon, XeO2, and Its Implications for Earth’s Missing Xenon

(2011) David S. Brock et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Icosahedral Pt-Centered Pt13and Pt19Carbonyl Clusters Decorated by [Cd5(μ-Br)5Br5−x(solvent)x]x+Rings Reminiscent of the Decoration of Au−Fe−CO and Au-Thiolate Nanoclusters: A Unifying Approach to Their Electron Counts

(2011) Cristina Femoni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

WAu12(CO)12?

(2010) Mikael P. Johansson et al.   CHEMICAL COMMUNICATIONS

Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12

(2010) Jean-Pierre Dognon et al.   COMPTES RENDUS CHIMIE

Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers†

(2010) Hai Xiao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Uranium azide photolysis results in C–H bond activation and provides evidence for a terminal uranium nitride

(2010) Robert K. Thomson et al.   Nature Chemistry

Formulations of the closed-shell interactions in endohedral systems

(2010) Cong Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Covalent gold

(2010) Lai-Sheng Wang   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A suggested periodic table up to Z ≤ 172, based on Dirac–Fock calculations on atoms and ions

(2010) Pekka Pyykkö   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Double-Bond Covalent Radii for Elements Li–E112

(2009) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

Molecules with All Triple Bonds: OCBBCO, N2BBN2, and [OBBBBO]2−†

(2009) Lucas C. Ducati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Uranium−Nitrogen Multiple Bonding: The Case of a Four-Coordinate Uranium(VI) Nitridoborate Complex

(2009) Alexander R. Fox et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

To the Knowledge of Interpseudohalogens: A Contribution to Cyanogen Isocyanate (NC-NCO)

(2009) Carsten L. Schmidt et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Predicting Molecules-More Realism, Please!

(2008) Roald Hoffmann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Twelve One-Electron Ligands Coordinating One Metal Center: Structure and Bonding of [Mo(ZnCH3)9(ZnCp*)3]

(2008) Thomas Cadenbach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical mapping of new L–(N+)–L family of species with donor–acceptor bonding between N+ and ligand L

(2008) Sebastian Riedel et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x(x= 1−4) Complexes in Solid Neon and Hydrogen

(2008) Xuefeng Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Spectra of the WH4(H2)4Complex in Solid Hydrogen

(2008) Xuefeng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

B2(BO)22-Diboronyl Diborene:  A Linear Molecule with a Triple Boron−Boron Bond

(2008) Si-Dian Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Predicted Organometallic Series Following a 32-Electron Principle: An@C28(An = Th, Pa+, U2+, Pu4+)

(2008) Jean-Pierre Dognon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu+(Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods

(2007) Leonardo Belpassi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

From nanostrips to nanorings: the elastic properties of gold-glued polyauronaphthyridines and polyacenes

(2007) Pekka Pyykkö et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS