Computational study of adsorption of cobalt on benzene and coronene

Single 3dtransition metal atoms on multi-layer graphene systems: electronic configurations, bonding mechanisms and role of the substrate

(2014) V Sessi et al.   NEW JOURNAL OF PHYSICS

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

First principles study of cobalt hydride, CoH, and its ions CoH+ and CoH−

(2012) Constantine N. Sakellaris et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo Study of π-Bonded Transition Metal Organometallics: Neutral and Cationic Vanadium–Benzene and Cobalt–Benzene Half Sandwiches

(2012) L. Horváthová et al.   Journal of Chemical Theory and Computation

Ab initiomany-body study of cobalt adatoms adsorbed on graphene

(2012) Yudistira Virgus et al.   PHYSICAL REVIEW B

Scanning tunneling spectroscopy and Dirac point resonances due to a single Co adatom on gated graphene

(2012) Alireza Saffarzadeh et al.   PHYSICAL REVIEW B

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

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

The surface science of graphene: Metal interfaces, CVD synthesis, nanoribbons, chemical modifications, and defects

(2012) Matthias Batzill   SURFACE SCIENCE REPORTS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Gated adatoms on graphene studied with first-principles calculations

(2011) Kevin T. Chan et al.   PHYSICAL REVIEW B

Direct minimization of the optimized effective problem based on efficient finite differences

(2011) Chen Huang et al.   PHYSICAL REVIEW B

Bonding and charge transfer by metal adatom adsorption on graphene

(2011) Xiaojie Liu et al.   PHYSICAL REVIEW B

Adatoms in graphene as a source of current polarization: Role of the local magnetic moment

(2011) Matheus P. Lima et al.   PHYSICAL REVIEW B

Transition-metal adatoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments

(2011) T. O. Wehling et al.   PHYSICAL REVIEW B

Electronic transport in two-dimensional graphene

(2011) S. Das Sarma et al.   REVIEWS OF MODERN PHYSICS

Properties of graphene: a theoretical perspective

(2010) D.S.L. Abergel et al.   ADVANCES IN PHYSICS

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical doping of graphene

(2010) Hongtao Liu et al.   JOURNAL OF MATERIALS CHEMISTRY

Trends in the Adsorption of 3d Transition Metal Atoms onto Graphene and Nanotube Surfaces: A DFT Study and Molecular Orbital Analysis

(2010) Hubert Valencia et al.   Journal of Physical Chemistry C

Graphene transistors

(2010) Frank Schwierz   Nature Nanotechnology

Gate-controlled ionization and screening of cobalt adatoms on a graphene surface

(2010) Victor W. Brar et al.   Nature Physics

Orbitally controlled Kondo effect of Co adatoms on graphene

(2010) T. O. Wehling et al.   PHYSICAL REVIEW B

Orbital selective and tunable Kondo effect of magnetic adatoms on graphene: Correlated electronic structure calculations

(2010) D. Jacob et al.   PHYSICAL REVIEW B

Metal adatoms on graphene and hexagonal boron nitride: Towards rational design of self-assembly templates

(2010) Oleg V. Yazyev et al.   PHYSICAL REVIEW B

Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study

(2010) A. N. Rudenko et al.   PHYSICAL REVIEW B

Transition metal adatom and dimer adsorbed on graphene: Induced magnetization and electronic structures

(2010) Chao Cao et al.   PHYSICAL REVIEW B

Adsorption-induced magnetic properties and metallic behavior of graphene

(2009) Y. G. Zhou et al.   APPLIED PHYSICS LETTERS

Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene

(2009) Harman Johll et al.   PHYSICAL REVIEW B

Localized Spins on Graphene

(2009) P. S. Cornaglia et al.   PHYSICAL REVIEW LETTERS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional calculation of transition metal adatom adsorption on graphene

(2008) Yuliang Mao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Charged-impurity scattering in graphene

(2008) J.-H. Chen et al.   Nature Physics

Analytic form for a nonlocal kinetic energy functional with a density-dependent kernel for orbital-free density functional theory under periodic and Dirichlet boundary conditions

(2008) Gregory S. Ho et al.   PHYSICAL REVIEW B

Tuning the Effective Fine Structure Constant in Graphene: Opposing Effects of Dielectric Screening on Short- and Long-Range Potential Scattering

(2008) C. Jang et al.   PHYSICAL REVIEW LETTERS