Functionalisation of graphene by edge-halogenation and radical addition using polycyclic aromatic hydrocarbon models: edge electron density-binding energy relationship

Halogen-bond and hydrogen-bond interactions between three benzene derivatives and dimethyl sulphoxide

(2014) Yan-Zhen Zheng et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

(2014) Michal Kolář et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogenated Graphenes: Rapidly Growing Family of Graphene Derivatives

(2013) František Karlický et al.   ACS Nano

Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G0W0, GW0 and GW Calculations on Top of PBE and HSE06 Orbitals

(2013) František Karlický et al.   Journal of Chemical Theory and Computation

Fluorination of Edges and Central Areas of Monolayer Graphene by SF6 and CHF3 Plasma Treatments

(2013) Minjiang Chen et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Polyradicals of Polycyclic Aromatic Hydrocarbons as Finite Size Models of Graphene: Highly Open-Shell Nature, Symmetry Breaking, and Enhanced-Edge Electron Density

(2013) Amarjeet Yadav et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lowest Π–Π* electronic transitions in linear and two-dimensional polycyclic aromatic hydrocarbons: enhanced electron density edge effect

(2013) Amarjeet Yadav et al.   MOLECULAR PHYSICS

Dimers and trimers of polycyclic aromatic hydrocarbons as models of graphene bilayers and trilayers: enhanced electron density at the edges

(2013) Amarjeet Yadav et al.   MOLECULAR PHYSICS

Polycyclic aromatic hydrocarbons as finite size models of graphene and graphene nanoribbons: Enhanced electron density edge effect

(2012) P.C. Mishra et al.   CHEMICAL PHYSICS

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

(2012) Vasilios Georgakilas et al.   CHEMICAL REVIEWS

Reactivities of hydroxyl and perhydroxyl radicals toward cytosine and thymine: A comparative study

(2012) Amarjeet Yadav et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

(2012) František Karlický et al.   JOURNAL OF CHEMICAL PHYSICS

ETS-NOCV description of σ-hole bonding

(2012) Karol Dyduch et al.   JOURNAL OF MOLECULAR MODELING

Hydrogenation and Fluorination of Graphene Models: Analysis via the Average Local Ionization Energy

(2012) Felipe A. Bulat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Enhanced Electron Density Edge Effect in Polycyclic Aromatic Hydrocarbons as Finite Size Models of Graphene and Graphene Nanoribbons

(2012) P. C. Mishra et al.   NATIONAL ACADEMY SCIENCE LETTERS-INDIA

Structure-reactivity relationships for aromatic molecules: electrostatic potentials at nuclei and electrophile affinity indices

(2012) Boris Galabov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A few simple rules governing hydrogenation of graphene dots

(2011) M. Bonfanti et al.   JOURNAL OF CHEMICAL PHYSICS

Geometrical structure of benzene and naphthalene: Ultrahigh-resolution laser spectroscopy and ab initio calculation

(2011) Masaaki Baba et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular and Ionic Interaction with Graphene Nanoflakes: A Computational Investigation of CO2, H2O, Li, Mg, Li+, and Mg2+ Interaction with Polycyclic Aromatic Hydrocarbons

(2011) Deivasigamani Umadevi et al.   Journal of Physical Chemistry C

Preferential Binding of Peptides to Graphene Edges and Planes

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

Spatially resolving edge states of chiral graphene nanoribbons

(2011) Chenggang Tao et al.   Nature Physics

The interaction of halogen molecules with SWNTs and graphene

(2011) Sandeep Ghosh et al.   RSC Advances

Average local ionization energy: A review

(2010) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

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

(2010) Richa Sharma et al.   NANO LETTERS

Magnetism of substitutional Co impurities in graphene: Realization of singleπvacancies

(2010) E. J. G. Santos et al.   PHYSICAL REVIEW B

Fluorographene: A Two-Dimensional Counterpart of Teflon

(2010) Rahul R. Nair et al.   Small

Graphene: The New Two-Dimensional Nanomaterial

(2009) C. N. R. Rao et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions

(2009) Steven E. Wheeler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graph Theoretical Similarity Approach To Compare Molecular Electrostatic Potentials

(2008) Ray M. Marín et al.   Journal of Chemical Information and Modeling