DFT modeling of the covalent functionalization of graphene: from ideal to realistic models

Chemistry at the Dirac Point: Diels–Alder Reactivity of Graphene

(2012) Santanu Sarkar et al.   ACCOUNTS OF CHEMICAL RESEARCH

Thermal Transport in Functionalized Graphene

(2012) Jeong Yun Kim et al.   ACS Nano

Quasi-Periodic Nanoripples in Graphene Grown by Chemical Vapor Deposition and Its Impact on Charge Transport

(2012) Guang-Xin Ni et al.   ACS Nano

Direct Experimental Evidence of Metal-Mediated Etching of Suspended Graphene

(2012) Quentin M. Ramasse et al.   ACS Nano

Graphene on Rh(111): Scanning tunneling and atomic force microscopies studies

(2012) E. N. Voloshina et al.   APPLIED PHYSICS LETTERS

A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms by using DFT Methods

(2012) Danil W. Boukhvalov et al.   ChemCatChem

Selective surface functionalization at regions of high local curvature in graphene

(2012) Qingzhi Wu et al.   CHEMICAL COMMUNICATIONS

Covalent Functionalization of Strained Graphene

(2012) Danil W. Boukhvalov et al.   CHEMPHYSCHEM

Ferromagnetism in Graphene Nanoribbons: Split versus Oxidative Unzipped Ribbons

(2012) S. S. Rao et al.   NANO LETTERS

Synthesis of S-doped graphene by liquid precursor

(2012) Hui Gao et al.   NANOTECHNOLOGY

Chemically homogeneous and thermally reversible oxidation of epitaxial graphene

(2012) Md. Zakir Hossain et al.   Nature Chemistry

Tuning the adatom-surface and interadatom interactions in hydrogenated graphene by charge doping

(2012) Liang Feng Huang et al.   PHYSICAL REVIEW B

Graphene on metal surfaces and its hydrogen adsorption: A meta-GGA functional study

(2012) Mie Andersen et al.   PHYSICAL REVIEW B

Enhanced Screening in Chemically Functionalized Graphene

(2012) Shengjun Yuan et al.   PHYSICAL REVIEW LETTERS

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures

(2012) L. Britnell et al.   SCIENCE

sp-Electron Magnetic Clusters with a Large Spin in Graphene

(2011) Danil W. Boukhvalov et al.   ACS Nano

Oxygen Surface Functionalization of Graphene Nanoribbons for Transport Gap Engineering

(2011) Alessandro Cresti et al.   ACS Nano

Amorphous structural models for graphene oxides

(2011) Lizhao Liu et al.   CARBON

Synthesis of boron doped graphene for oxygen reduction reaction in fuel cells

(2011) Zhen-Huan Sheng et al.   JOURNAL OF MATERIALS CHEMISTRY

First-Principles Modeling of the Polycyclic Aromatic Hydrocarbons Reduction

(2011) D. W. Boukhvalov et al.   Journal of Physical Chemistry C

Carbon States in Carbon-Encapsulated Nickel Nanoparticles Studied by Means of X-ray Absorption, Emission, and Photoelectron Spectroscopies

(2011) V. R. Galakhov et al.   Journal of Physical Chemistry C

Band Gap Tuning of Hydrogenated Graphene: H Coverage and Configuration Dependence

(2011) Haili Gao et al.   Journal of Physical Chemistry C

Electrostatic Doping of Graphene through Ultrathin Hexagonal Boron Nitride Films

(2011) Menno Bokdam et al.   NANO LETTERS

Mechanisms for Oxidative Unzipping and Cutting of Graphene

(2011) Tao Sun et al.   NANO LETTERS

Penetration of alkali atoms throughout a graphene membrane: theoretical modeling

(2011) D. W. Boukhvalov et al.   Nanoscale

Oxygen reduction reactions on pure and nitrogen-doped graphene: a first-principles modeling

(2011) Danil W. Boukhvalov et al.   Nanoscale

Regioselectivity control of graphene functionalization by ripples

(2011) Xingfa Gao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrical control of the chemical bonding of fluorine on graphene

(2011) J. O. Sofo et al.   PHYSICAL REVIEW B

Inducing and optimizing magnetism in graphene nanomeshes

(2011) Hong-Xin Yang et al.   PHYSICAL REVIEW B

Effect of oxygen adsorption on magnetic properties of graphite

(2011) D. W. Boukhvalov et al.   PHYSICAL REVIEW B

Effect of Nitrophenyl Functionalization on the Magnetic Properties of Epitaxial Graphene

(2011) Jeongmin Hong et al.   Small

Vacancy Clusters in Graphane as Quantum Dots

(2010) Abhishek K. Singh et al.   ACS Nano

Repair of magnetism in oxidized graphene nanoribbons

(2010) D.W. Boukhvalov   CHEMICAL PHYSICS LETTERS

First-Principle Study of Hydroxyl Functional Groups on Pristine, Defected Graphene, and Graphene Epoxide

(2010) Nahid Ghaderi et al.   Journal of Physical Chemistry C

A new route towards uniformly functionalized single-layer graphene

(2010) D W Boukhvalov et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Modeling of epitaxial graphene functionalization

(2010) D W Boukhvalov   NANOTECHNOLOGY

Stable antiferromagnetic graphone

(2010) D.W. Boukhvalov   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

First-principles modeling of the interactions of iron impurities with graphene and graphite

(2010) Danil W. Boukhvalov   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Modeling of hydrogen and hydroxyl group migration on graphene

(2010) D. W. Boukhvalov   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Current-voltage(I−V)characteristics of armchair graphene nanoribbons under uniaxial strain

(2010) M. Topsakal et al.   PHYSICAL REVIEW B

Stability of graphene oxide phases from first-principles calculations

(2010) Lu Wang et al.   PHYSICAL REVIEW B

Limits on Intrinsic Magnetism in Graphene

(2010) M. Sepioni et al.   PHYSICAL REVIEW LETTERS

Emergence of magnetism in graphene materials and nanostructures

(2010) Oleg V Yazyev   REPORTS ON PROGRESS IN PHYSICS

Tuneable molecular doping of corrugated graphene

(2010) D.W. Boukhvalov   SURFACE SCIENCE

Thickness-Dependent Reversible Hydrogenation of Graphene Layers

(2009) Zhiqiang Luo et al.   ACS Nano

Destruction of graphene by metal adatoms

(2009) D. W. Boukhvalov et al.   APPLIED PHYSICS LETTERS

Patterned Hydrogenation of Graphene: Magnetic Quantum Dot Array

(2009) Menghao Wu et al.   Journal of Physical Chemistry C

Enhancement of Chemical Activity in Corrugated Graphene

(2009) Danil W. Boukhvalov et al.   Journal of Physical Chemistry C

Mild sonochemical exfoliation of bromine-intercalated graphite: a new route towards graphene

(2009) E Widenkvist et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Chemical functionalization of graphene

(2009) D W Boukhvalov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Oxidation Unzipping of Stable Nanographenes into Joint Spin-Rich Fragments

(2009) Xingfa Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Chemical Modification of Epitaxial Graphene: Spontaneous Grafting of Aryl Groups

(2009) Elena Bekyarova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Atomic Hydrogen Adsorbate Structures on Graphene

(2009) Richard Balog et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Graphene Is Cut upon Oxidation?

(2009) Zhenyu Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exposure of Epitaxial Graphene on SiC(0001) to Atomic Hydrogen

(2009) Nathan P. Guisinger et al.   NANO LETTERS

Ferromagnetism in Semihydrogenated Graphene Sheet

(2009) J. Zhou et al.   NANO LETTERS

Chemical Functionalization Effects on Armchair Graphene Nanoribbon Transport

(2009) Alejandro López-Bezanilla et al.   NANO LETTERS

Evolution of Graphene Growth on Ni and Cu by Carbon Isotope Labeling

(2009) Xuesong Li et al.   NANO LETTERS

Large-scale pattern growth of graphene films for stretchable transparent electrodes

(2009) Keun Soo Kim et al.   NATURE

Hydrogenation of bilayer graphene and the formation of bilayer graphane from first principles

(2009) O. Leenaerts et al.   PHYSICAL REVIEW B

Accurate electronic band gap of pure and functionalized graphane from GW calculations

(2009) S. Lebègue et al.   PHYSICAL REVIEW B

Structural and Electronic Properties of Oxidized Graphene

(2009) Jia-An Yan et al.   PHYSICAL REVIEW LETTERS

Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons

(2009) Blanca Biel et al.   PHYSICAL REVIEW LETTERS

Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane

(2009) D. C. Elias et al.   SCIENCE

Electrochemical Modification of Graphene

(2008) Ravi Shankar Sundaram et al.   ADVANCED MATERIALS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling of Graphite Oxide

(2008) D. W. Boukhvalov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Graphene Oxidation: Thickness-Dependent Etching and Strong Chemical Doping

(2008) Li Liu et al.   NANO LETTERS

Tunable Electrical Conductivity of Individual Graphene Oxide Sheets Reduced at “Low” Temperatures

(2008) Inhwa Jung et al.   NANO LETTERS

Chemical Functionalization of Graphene with Defects

(2008) D. W. Boukhvalov et al.   NANO LETTERS

Room-Temperature Ferromagnetism of Graphene

(2008) Yan Wang et al.   NANO LETTERS

Tuning the gap in bilayer graphene using chemical functionalization: Density functional calculations

(2008) D. W. Boukhvalov et al.   PHYSICAL REVIEW B

Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

(2008) D. W. Boukhvalov et al.   PHYSICAL REVIEW B

Adsorbate-Limited Conductivity of Graphene

(2008) John P. Robinson et al.   PHYSICAL REVIEW LETTERS