Physical origins of weak H2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons

Electric-Field Dependence of the Effective Dielectric Constant in Graphene

(2013) Elton J. G. Santos et al.   NANO LETTERS

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

(2012) Stephan Ehrlich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Simulation Studies of CO2 Adsorption by Carbon Model Compounds for Carbon Capture and Sequestration Applications

(2012) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular simulation of CO2 adsorption in micro- and mesoporous carbons with surface heterogeneity

(2012) Yangyang Liu et al.   INTERNATIONAL JOURNAL OF COAL GEOLOGY

Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study

(2012) Brandon C. Wood et al.   JOURNAL OF CHEMICAL PHYSICS

Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations

(2012) Francesca Costanzo et al.   Journal of Chemical Theory and Computation

The influence of dispersion interactions on the hydrogen adsorption properties of expanded graphite

(2012) Yungok Ihm et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Large-Scale Production of Edge-Selectively Functionalized Graphene Nanoplatelets via Ball Milling and Their Use as Metal-Free Electrocatalysts for Oxygen Reduction Reaction

(2012) In-Yup Jeon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prospects for hydrogen storage in graphene

(2012) Valentina Tozzini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Heterogeneous Mercury Reaction Chemistry on Activated Carbon

(2012) Jennifer Wilcox et al.   JOURNAL OF THE AIR & WASTE MANAGEMENT ASSOCIATION

Preferential Binding of Peptides to Graphene Edges and Planes

(2011) Sang N. Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen Storage on Carbon-Based Adsorbents and Storage at Ambient Temperature by Hydrogen Spillover

(2010) Lifeng Wang et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Anomalously Large Reactivity of Single Graphene Layers and Edges toward Electron Transfer Chemistries

(2010) Richa Sharma et al.   NANO LETTERS

High capacity hydrogenstorage materials: attributes for automotive applications and techniques for materials discovery

(2009) Jun Yang et al.   CHEMICAL SOCIETY REVIEWS

Storage of hydrogen in nanostructured carbon materials

(2009) Yuda Yürüm et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Structure−Reactivity Relationships for Graphene Nanoribbons

(2009) Richa Sharma et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The influence of edge structure on the electronic properties of graphene quantum dots and nanoribbons

(2009) Kyle A. Ritter et al.   NATURE MATERIALS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Site Identification of Carboxyl Groups on Graphene Edges with Pt Derivatives

(2008) Ryota Yuge et al.   ACS Nano

Quenching of local magnetic moment in oxygen adsorbed graphene nanoribbons

(2008) R. G. A. Veiga et al.   JOURNAL OF CHEMICAL PHYSICS

Imaging the atomic structure of activated carbon

(2008) Peter J F Harris et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons

(2008) Er-jun Kan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Edge-functionalized and substitutionally doped graphene nanoribbons: Electronic and spin properties

(2008) F. Cervantes-Sodi et al.   PHYSICAL REVIEW B