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ADVANCES IN PHYSICS (2010)
Ab initio studies of staggered Li adatoms on graphene
R. E. Mapasha et al.
COMPUTATIONAL MATERIALS SCIENCE (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Good Practices in Free-Energy Calculations
Andrew Pohorille et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
Dmitry Bedrov et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Selectivity of Cobalt-Based Non-Platinum Oxygen Reduction Catalysts in the Presence of Methanol and Formic Acid
Tim S. Olson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Molecular Insights into the Potential and Temperature Dependences of the Differential Capacitance of a Room-Temperature Ionic Liquid at Graphite Electrodes
Jenel Vatamanu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Atmospheric Oxygen Binding and Hole Doping in Deformed Graphene on a SiO2 Substrate
Sunmin Ryu et al.
NANO LETTERS (2010)
Edge Effects on the Characteristics of Li Diffusion in Graphene
Chananate Uthaisar et al.
NANO LETTERS (2010)
The Interaction of Li+ with Single-Layer and Few-Layer Graphene
Elad Pollak et al.
NANO LETTERS (2010)
Adsorption of monovalent metal atoms on graphene: a theoretical approach
Paulo V. C. Medeiros et al.
NANOTECHNOLOGY (2010)
Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms
Yong-Hui Zhang et al.
NANOTECHNOLOGY (2010)
Charge-transfer with graphene and nanotubes
C. N. R. Rao et al.
MATERIALS TODAY (2010)
Benchmark calculations of water-acene interaction energies: Extrapolation to the water-graphene limit and assessment of dispersion-corrected DFT methods
Glen R. Jenness et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
A new battery-charging method suggested by molecular dynamics simulations
Ibrahim Abou Hamad et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Influence of temperature on the structure and dynamics of the [BMIM][PF6] ionic liquid/graphite interface
Sergey A. Kislenko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
First principles study of doped carbon supports for enhanced platinum catalysts
Timothy Holme et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes
Kevin Leung et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
DFT/CC investigation of physical adsorption on a graphite (0001) surface
Miroslav Rubes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Energy gap tuning in graphene on hexagonal boron nitride bilayer system
J. Slawinska et al.
PHYSICAL REVIEW B (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Linear tuning of charge carriers in graphene by organic molecules and charge-transfer complexes
J. T. Sun et al.
PHYSICAL REVIEW B (2010)
Band Engineering and Magnetic Doping of Epitaxial Graphene on SiC (0001)
Thushari Jayasekera et al.
PHYSICAL REVIEW LETTERS (2010)
A metallic graphene layer adsorbed with lithium
Chih-Kai Yang
APPLIED PHYSICS LETTERS (2009)
Electronic structure and band-gap modulation of graphene via substrate surface chemistry
Philip Shemella et al.
APPLIED PHYSICS LETTERS (2009)
Bandgap engineering of graphene: A density functional theory study
Lei Liu et al.
APPLIED PHYSICS LETTERS (2009)
First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon
Yasuharu Okamoto
APPLIED SURFACE SCIENCE (2009)
Tuning the Electronic Structure of Graphene by Molecular Charge Transfer: A Computational Study
Arun K. Manna et al.
CHEMISTRY-AN ASIAN JOURNAL (2009)
Transition metal and nitrogen doped carbon nanostructures
Stanislav R. Stoyanov et al.
COORDINATION CHEMISTRY REVIEWS (2009)
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Eamonn D. Murray et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Sn/graphene nanocomposite with 3D architecture for enhanced reversible lithium storage in lithium ion batteries
Guoxiu Wang et al.
JOURNAL OF MATERIALS CHEMISTRY (2009)
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
Oleg Borodin
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Tuning the Electronic Structure of Graphene by an Organic Molecule
Y. H. Lu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Modeling the Binding Affinity of Peptides for Graphitic Surfaces. Influences of Aromatic Content and Interfacial Shape
Susana M. Tomasio et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Nitrogen-Treated Graphite and Oxygen Electroreduction on Pyridinic Edge Sites
Kiera A. Kurak et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
DF-DFT-SAPT Investigation of the Interaction of a Water Molecule to Coronene and Dodecabenzocoronene: Implications for the Water-Graphite Interaction
Glen R. Jenness et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Solubility of Lithium Salts Formed on the Lithium-Ion Battery Negative Electrode Surface in Organic Solvents
Ken Tasaki et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
Molecular dynamics simulation of the electrochemical interface between a graphite surface and the ionic liquid [BMIM][PF6]
Sergey A. Kislenko et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal
Takashi Yumura et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction
Sheng-Feng Huang et al.
PHYSICAL REVIEW B (2009)
First-principles study of the interaction and charge transfer between graphene and metals
P. A. Khomyakov et al.
PHYSICAL REVIEW B (2009)
n-Type Behavior of Graphene Supported on Si/SiO2 Substrates
Hugo E. Romero et al.
ACS NANO (2008)
Improvement of the structural and chemical properties of a commercial activated carbon for its application in electrochemical capacitors
G. Lota et al.
ELECTROCHIMICA ACTA (2008)
Investigation of the benzene-dimer potential energy surface:: DFT/CCSD(T) correction scheme
Ota Bludsky et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces
F. Iori et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Carbon alloy catalysts: Active sites for oxygen reduction reaction
Takashi Ikeda et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Characterizing the interaction of Pt and PtRu clusters with boron-doped, nitrogen-doped, and activated carbon: Density functional theory calculations and parameterization
Chethan K. Acharya et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Relation between the ion size and pore size for an electric double-layer capacitor
Celine Largeot et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Water confined in nanotubes and between graphene sheets: A first principle study
Giancarlo Cicero et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Modelling the nanoscale patterning of nucleic acid base pairs deposited on graphite
T. R. Walsh
MOLECULAR PHYSICS (2008)
Structure of water adsorbed on a single graphene sheet
M. C. Gordillo et al.
PHYSICAL REVIEW B (2008)
Electronic structure of graphene and doping effect on SiO2
Yong-Ju Kang et al.
PHYSICAL REVIEW B (2008)
First-principles study of metal adatom adsorption on graphene
Kevin T. Chan et al.
PHYSICAL REVIEW B (2008)
Edge states and magnetism in carbon nanotubes with line defects
Simone S. Alexandre et al.
PHYSICAL REVIEW LETTERS (2008)
Doping graphene with metal contacts
G. Giovannetti et al.
PHYSICAL REVIEW LETTERS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Well-tempered metadynamics: A smoothly converging and tunable free-energy method
Alessandro Barducci et al.
PHYSICAL REVIEW LETTERS (2008)
Raman imaging of doping domains in graphene on SiO2
C. Stampfer et al.
APPLIED PHYSICS LETTERS (2007)
Effect of an electric field on the adsorption of metal clusters on boron-doped carbon surfaces
C. K. Acharya et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Substrate-induced bandgap opening in epitaxial graphene
S. Y. Zhou et al.
NATURE MATERIALS (2007)
Electronic structure of epitaxial graphene layers on SiC: Effect of the substrate
F. Varchon et al.
PHYSICAL REVIEW LETTERS (2007)
Ab initio study of graphene on SiC
Alexander Mattausch et al.
PHYSICAL REVIEW LETTERS (2007)
Substrate-induced band gap in graphene on hexagonal boron nitride:: Ab initio density functional calculations
Gianluca Giovannetti et al.
PHYSICAL REVIEW B (2007)
Theoretical predictions concerning oxygen reduction on nitrided graphite edges and a cobalt center bonded to them
Ellen Vayner et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Simulation study of water adsorption on carbon black: The effect of graphite water interaction strength
G. R. Birkett et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2007)
Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
Thomas D. Kuhne et al.
PHYSICAL REVIEW LETTERS (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Relationship between the nanoporous texture of activated carbons and their capacitance properties in different electrolytes
E. Raymundo-Pinero et al.
CARBON (2006)
Anomalous increase in carbon capacitance at pore sizes less than 1 nanometer
J. Chmiola et al.
SCIENCE (2006)
Water as a lubricant for graphite: A computer simulation study
Alexander Pertsin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Stabilization of platinum clusters by substitutional boron dopants in carbon supports
Chethan K. Acharya et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
In search for structure of active site in iron-based oxygen reduction electrocatalysts
M Jain et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Molecular simulation of liquid water confined inside graphite channels:: Thermodynamics and structural properties
J Marti et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
O2 reduction on graphite and nitrogen-doped graphite:: Experiment and theory
RA Sidik et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Surface segregation and ordering of alloy surfaces in the presence of adsorbates
BC Han et al.
PHYSICAL REVIEW B (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Structure of water nanoconfined between hydrophobic surfaces -: art. no. 054707
MC Gordillo et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Molecular dynamics simulations of polarizable nanotubes interacting with water
F Moulin et al.
PHYSICAL REVIEW B (2005)
Solvent decompositions and physical properties of decomposition compounds in Li-ion battery electrolytes studied by DFT calculations and molecular dynamics simulations
K Tasaki
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
An effective potential for adsorption of polar molecules on graphite
XC Zhao et al.
MOLECULAR SIMULATION (2005)
Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
TR Walsh
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons
R Zacharia et al.
PHYSICAL REVIEW B (2004)
Water-carbon interactions - 2: Calibration of potentials using contact angle data for different interaction models
RL Jaffe et al.
MOLECULAR SIMULATION (2004)
Water-graphite interaction and behavior of water near the graphite surface
A Pertsin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Interaction of lithium with graphene:: An ab initio study -: art. no. 125422
M Khantha et al.
PHYSICAL REVIEW B (2004)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Electric field effect in atomically thin carbon films
KS Novoselov et al.
SCIENCE (2004)
Polarizable atomic multipole water model for molecular mechanics simulation
PY Ren et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
PY Ren et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
The effect of size-dependent nanoparticle energetics on catalyst sintering
CT Campbell et al.
SCIENCE (2002)
Escaping free-energy minima
A Laio et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2002)
Molecular dynamics description of a layer of water molecules on a hydrophobic surface
MC Gordillo et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A critical note on density functional theory studies on rare-gas dimers
T van Mourik et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Intermolecular forces from asymptotically corrected density functional description of monomers
AJ Misquitta et al.
CHEMICAL PHYSICS LETTERS (2002)
ReaxFF: A reactive force field for hydrocarbons
ACT van Duin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)