Resolving the origin of the multimode Jahn–Teller effect in metallophthalocyanines

Influence of Electron Correlation on the Electronic Structure and Magnetism of Transition-Metal Phthalocyanines

(2016) Iulia Emilia Brumboiu et al.   Journal of Chemical Theory and Computation

Density functional theory study of the multimode Jahn–Teller problem in the open-shell corannulenes and coronenes

(2015) Ljubica Andjelković et al.   CHEMICAL PHYSICS

Spin state relaxation of iron complexes: The case for OPBE and S12g

(2015) Maja Gruden et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Elucidating the 3d Electronic Configuration in Manganese Phthalocyanine

(2014) Iulia Emilia Brumboiu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

(2014) M. Gruden-Pavlović et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new family of hybrid density functionals

(2013) Marcel Swart   CHEMICAL PHYSICS LETTERS

Magnetism and multiplets in metal-phthalocyanine molecules

(2013) Y. Kitaoka et al.   JOURNAL OF APPLIED PHYSICS

Spin-Crossing in an Organometallic Pt–Benzene Complex

(2013) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

On the Innocence of Bipyridine Ligands: How Well Do DFT Functionals Fare for These Challenging Spin Systems?

(2013) Petr Milko et al.   Journal of Chemical Theory and Computation

The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite

(2013) Mirko Franchini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microscopic resolution of the interplay of Kondo screening and superconducting pairing: Mn-phthalocyanine molecules adsorbed on superconducting Pb(111)

(2013) Johannes Bauer et al.   PHYSICAL REVIEW B

Reversible Single Spin Control of Individual Magnetic Molecule by Hydrogen Atom Adsorption

(2013) Liwei Liu et al.   Scientific Reports

Magnetic polyoxometalates: from molecular magnetism to molecular spintronics and quantum computing

(2012) Juan M. Clemente-Juan et al.   CHEMICAL SOCIETY REVIEWS

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory

(2012) Ljubica Andjelković et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

(2012) Harry Ramanantoanina et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Transition metal phthalocyanines: Insight into the electronic structure from soft x-ray spectroscopy

(2012) T. Kroll et al.   JOURNAL OF CHEMICAL PHYSICS

Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties

(2012) Jorge M. del Campo et al.   JOURNAL OF CHEMICAL PHYSICS

Modification of the 3d-Electronic Configuration of Manganese Phthalocyanine at the Interface to Gold

(2012) F. Petraki et al.   Journal of Physical Chemistry C

General treatment of the multimode Jahn–Teller effect: study of fullerenecations

(2012) Harry Ramanantoanina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

(2012) Matija Zlatar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-Resolved Splitting of Kondo Resonances in the Presence of RKKY-Type Coupling

(2012) Ying-Shuang Fu et al.   PHYSICAL REVIEW LETTERS

Reversible Change of the Spin State in a Manganese Phthalocyanine by Coordination of CO Molecule

(2012) A. Stróżecka et al.   PHYSICAL REVIEW LETTERS

Electronic configuration of Mn ions in the - molecular ferromagnet -Mn phthalocyanine studied by soft X-ray magnetic circular dichroism

(2012) T. Kataoka et al.   SOLID STATE COMMUNICATIONS

Treatment of the Multimode Jahn–Teller Problem in Small Aromatic Radicals

(2011) Maja Gruden-Pavlović et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intrinsic Distortion Path in the analysis of the Jahn–Teller effect

(2010) Matija Zlatar et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Density functional theory study of the Jahn-Teller effect in cobaltocene

(2009) Matija Zlatar et al.   PURE AND APPLIED CHEMISTRY

Density functional theory of transition metal phthalocyanines, II: electronic structure of MnPc and FePc—symmetry and symmetry breaking

(2008) Noa Marom et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Quantum computing with molecular spin systems

(2008) Jörg Lehmann et al.   JOURNAL OF MATERIALS CHEMISTRY