The nature of bonding and electronic properties of graphene and benzene with iridium adatoms

Spin-Crossover and Massive Anisotropy Switching of 5d Transition Metal Atoms on Graphene Nanoflakes

(2014) Igor Beljakov et al.   NANO LETTERS

Reaching the magnetic anisotropy limit of a 3d metal atom

(2014) I. G. Rau et al.   SCIENCE

Magnetic Exchange Coupling and Anisotropy of 3d Transition Metal Nanowires on Graphyne

(2014) Junjie He et al.   Scientific Reports

Quantification of the Interaction Forces between Metals and Graphene by Quantum Chemical Calculations and Dynamic Force Measurements under Ambient Conditions

(2013) Petr Lazar et al.   ACS Nano

Spin-Crossing in an Organometallic Pt–Benzene Complex

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

Adsorption of Small Organic Molecules on Graphene

(2013) Petr Lazar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator

(2013) C.-Z. Chang et al.   SCIENCE

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

(2012) Vasilios Georgakilas et al.   CHEMICAL REVIEWS

Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations

(2012) Piotr Błoński et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction of Graphene and Arenes with Noble Metals

(2012) Jaroslav Granatier et al.   Journal of Physical Chemistry C

Theoretical approaches to graphene and graphene-based materials

(2012) Teng Zhang et al.   Nano Today

A roadmap for graphene

(2012) K. S. Novoselov et al.   NATURE

Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective

(2012) A. N. Rudenko et al.   PHYSICAL REVIEW B

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Electrically Tunable Quantum Anomalous Hall Effect in Graphene Decorated by5dTransition-Metal Adatoms

(2012) Hongbin Zhang et al.   PHYSICAL REVIEW LETTERS

Giant Topological Insulator Gap in Graphene with5dAdatoms

(2012) Jun Hu et al.   PHYSICAL REVIEW LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Magnetic properties of single 3d transition metals adsorbed on graphene and benzene: A density functional theory study

(2011) Mahdi Sargolzaei et al.   JOURNAL OF APPLIED PHYSICS

The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

(2011) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Electric toggling of magnets

(2011) Evgeny Y. Tsymbal   NATURE MATERIALS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Relativistic effects in atomic and molecular properties

(2010) Miroslav Iliaš et al.   ACTA PHYSICA SLOVACA

CoIr-carbon complexes with magnetic anisotropies larger than 0.2 eV: A density-functional-theory prediction

(2010) Ruijuan Xiao et al.   APPLIED PHYSICS LETTERS

Graphene transistors

(2010) Frank Schwierz   Nature Nanotechnology

Colloquium: Topological insulators

(2010) M. Z. Hasan et al.   REVIEWS OF MODERN PHYSICS

Quantized Anomalous Hall Effect in Magnetic Topological Insulators

(2010) R. Yu et al.   SCIENCE

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Magnetic anisotropy of transition-metal dimers: Density functional calculations

(2009) Piotr Błoński et al.   PHYSICAL REVIEW B

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS