Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

A change in the oxidation state of iron: scandium is not innocent

(2013) Marcel Swart   CHEMICAL COMMUNICATIONS

Adsorption of a single Pt atom on polyaromatic hydrocarbons from first-principle calculations

(2013) Hong-Ye Cheng et al.   CHEMICAL PHYSICS LETTERS

Spin-Crossing in an Organometallic Pt–Benzene Complex

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

Evolution of Pt Nanoparticles Supported on Fishbone-Type Carbon Nanofibers with Cone–Helix Structures: A Molecular Dynamics Study

(2013) Hong-Ye Cheng et al.   Journal of Physical Chemistry C

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

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

Binding of Pt Nanoclusters to Point Defects in Graphene: Adsorption, Morphology, and Electronic Structure

(2012) Ioanna Fampiou et al.   Journal of Physical Chemistry C

Discussion of an open problem

(2012) Miquel Costas et al.   Nature Chemistry

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

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

Laser Scribing of High-Performance and Flexible Graphene-Based Electrochemical Capacitors

(2012) M. F. El-Kady et al.   SCIENCE

Geometric and magnetic properties of Pt clusters supported on graphene: Relativistic density-functional calculations

(2011) Piotr Błoński et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Dispersion Forces in the Structure of Graphene Monolayers on Ru Surfaces

(2011) D. Stradi et al.   PHYSICAL REVIEW LETTERS

Nanocatalyst for direct methanol fuel cell (DMFC)

(2010) S. Basri et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface

(2010) M. Mura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Oleg V. Yazyev 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

Theoretical study of the transition from planar to three-dimensional structures of palladium clusters supported on graphene

(2010) I. Cabria et al.   PHYSICAL REVIEW B

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Spin- and Energy-Dependent Tunneling through a Single Molecule with Intramolecular Spatial Resolution

(2010) Jens Brede et al.   PHYSICAL REVIEW LETTERS

Deposition of metal clusters on single-layer graphene/Ru(0001): Factors that govern cluster growth

(2010) Zihao Zhou et al.   SURFACE SCIENCE

Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities

(2009) Hans S. Smalø et al.   JOURNAL OF CHEMICAL PHYSICS

A new all-round density functional based on spin states and S[sub N]2 barriers

(2009) Marcel Swart et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei et al.   PHYSICAL REVIEW LETTERS

Structures of Pt clusters on graphene by first-principles calculations

(2009) K. Okazaki-Maeda et al.   SURFACE SCIENCE

VESTA: a three-dimensional visualization system for electronic and structural analysis

(2008) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Coordination and Haptotropic Migration of Cr(CO)3in Polycyclic Aromatic Hydrocarbons:  The Effect of the Size and the Curvature of the Substrate

(2008) J. Oscar C. Jiménez-Halla et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Simulations of the Interactions between Platinum Clusters and Carbon Platelets

(2008) Carlos F. Sanz-Navarro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Characterizing the Interaction of Pt and PtRu Clusters with Boron-Doped, Nitrogen-Doped, and Activated Carbon: Density Functional Theory Calculations and Parameterization

(2008) Chethan K. Acharya et al.   Journal of Physical Chemistry C

Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons

(2008) J. Oscar C. Jiménez-Halla et al.   ORGANOMETALLICS

Tailoring graphene with metals on top

(2008) B. Uchoa et al.   PHYSICAL REVIEW B

Electronic and magnetic properties of3dtransition-metal atom adsorbed graphene and graphene nanoribbons

(2008) H. Sevinçli et al.   PHYSICAL REVIEW B

First-principles study of metal adatom adsorption on graphene

(2008) Kevin T. Chan et al.   PHYSICAL REVIEW B

Doping Graphene with Metal Contacts

(2008) G. Giovannetti et al.   PHYSICAL REVIEW LETTERS

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

(2008) C. Lee et al.   SCIENCE

Phase stability of Pt nanoclusters and the effect of a (0001) graphite surface through molecular dynamics simulation

(2008) Sung Hoon Lee et al.   SURFACE SCIENCE

Transparent, Conductive Graphene Electrodes for Dye-Sensitized Solar Cells

(2007) Xuan Wang et al.   NANO LETTERS