Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues

Pseudo-Jahn–Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer

(2016) Chandra Chowdhury et al.   Journal of Physical Chemistry Letters

Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band-Gap Transitions

(2015) Shengli Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural characterization and chemical reactivity of dual doped graphene

(2015) Pablo A. Denis et al.   CARBON

The electronic characterization of biphenylene—Experimental and theoretical insights from core and valence level spectroscopy

(2015) Johann Lüder et al.   JOURNAL OF CHEMICAL PHYSICS

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones

(2015) Zhenhai Wang et al.   NANO LETTERS

Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

(2015) Miao Zhang et al.   Nanoscale

Novel hollow all-carbon structures

(2015) Dage Sundholm et al.   Nanoscale

A DFT and QTAIM study of the novel d-block metal complexes with tetraoxa[8]circulene-based ligands

(2015) Nataliya N. Karaush et al.   NEW JOURNAL OF CHEMISTRY

Stacked functionalized silicene: a powerful system to adjust the electronic structure of silicene

(2015) Pablo A. Denis   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cubic C96: a novel carbon allotrope with a porous nanocube network

(2015) Da Li et al.   Journal of Materials Chemistry A

Octafunctionalized Biphenylenes: Molecular Precursors for Isomeric Graphene Nanostructures

(2014) Florian Schlütter et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFT characterization of a new possible graphene allotrope

(2014) Nataliya N. Karaush et al.   CHEMICAL PHYSICS LETTERS

Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study

(2014) Sharma S.R.K.C. Yamijala et al.   CHEMICAL PHYSICS LETTERS

Chemical Reactivity and Band-Gap Opening of Graphene Doped with Gallium, Germanium, Arsenic, and Selenium Atoms

(2014) Pablo A. Denis   CHEMPHYSCHEM

Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

(2014) Pablo A. Denis   Journal of Physical Chemistry C

Stability and properties of 2D porous nanosheets based on tetraoxa[8]circulene analogues

(2014) Jiabing Yu et al.   Nanoscale

Design of nanoscaled materials based on tetraoxa[8]circulene

(2014) Gleb V. Baryshnikov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Orthorhombic BN: A novel superhard boron nitride allotrope

(2014) Zhiguo Zhang et al.   PHYSICS LETTERS A

The art of the possible: computational design of the 1D and 2D materials based on the tetraoxa[8]circulene monomer

(2014) G. V. Baryshnikov et al.   RSC Advances

pentahexoctite: A new two-dimensional allotrope of carbon

(2014) Babu Ram Sharma et al.   Scientific Reports

Sublattice-induced symmetry breaking and band-gap formation in graphene

(2014) Ralph Skomski et al.   Materials Horizons

Graphene-Like Two-Dimensional Materials

(2013) Mingsheng Xu et al.   CHEMICAL REVIEWS

Non-hexagonal symmetry-induced functional T graphene for the detection of carbon monoxide

(2013) Chun-Sheng Liu et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles structural design of superhard materials

(2013) Xinxin Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach

(2013) Gleb V. Baryshnikov et al.   JOURNAL OF MOLECULAR MODELING

Comparative Study of Defect Reactivity in Graphene

(2013) Pablo A. Denis et al.   Journal of Physical Chemistry C

π-Electron Conjugation in Two Dimensions

(2013) Rico Gutzler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Patterned Defect Structures Predicted for Graphene Are Observed on Single-Layer Silica Films

(2013) Bing Yang et al.   NANO LETTERS

Comment on “Structural and Electronic Properties ofTGraphene: A Two-Dimensional Carbon Allotrope with Tetrarings”

(2013) Huaqing Huang et al.   PHYSICAL REVIEW LETTERS

Stable three-dimensional metallic carbon with interlocking hexagons

(2013) S. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-type π-Conjugation

(2013) Jian-Tao Wang et al.   Scientific Reports

Cubic boron nitride competing with diamond as a superhard engineering material – an overview

(2013) Sergio Neves Monteiro et al.   Journal of Materials Research and Technology-JMR&T

Electronic Structure of Atomically Precise Graphene Nanoribbons

(2012) Pascal Ruffieux et al.   ACS Nano

Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride

(2012) Yuanyue Liu et al.   ACS Nano

Two-Dimensional Transition Metal Carbides

(2012) Michael Naguib et al.   ACS Nano

Quantum Finite-Size Effects in Graphene Plasmons

(2012) Sukosin Thongrattanasiri et al.   ACS Nano

Quenching of magnetism in hexagonal graphene nanoflakes by non-local electron correlation

(2012) Balázs Hajgató et al.   CHEMICAL PHYSICS LETTERS

Fluorescence and Phosphorescence from Higher Excited States of Organic Molecules

(2012) Takao Itoh   CHEMICAL REVIEWS

Spin-spin and spin-orbit interactions in nanographene fragments: A quantum chemistry approach

(2012) S. Perumal et al.   JOURNAL OF CHEMICAL PHYSICS

Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?

(2012) Oded Hod   Journal of Chemical Theory and Computation

Understanding of the Buckling Distortions in Silicene

(2012) Deepthi Jose et al.   Journal of Physical Chemistry C

Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene

(2012) G. Brunetto et al.   Journal of Physical Chemistry C

Stable Alkanes Containing Very Long Carbon–Carbon Bonds

(2012) Andrey A. Fokin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene

(2012) Yi Lin et al.   Nanoscale

Semiconducting allotrope of graphene

(2012) Jawad Nisar et al.   NANOTECHNOLOGY

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

Prediction of a new two-dimensional metallic carbon allotrope

(2012) Xin-Quan Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum size effects in the atomistic structure of armchair nanoribbons

(2012) A. Dasgupta et al.   PHYSICAL REVIEW B

Structural and Electronic Properties ofTGraphene: A Two-Dimensional Carbon Allotrope with Tetrarings

(2012) Yu Liu et al.   PHYSICAL REVIEW LETTERS

Graphene-based and graphene-like materials

(2012) Alexander L Ivanovskii   RUSSIAN CHEMICAL REVIEWS

How is the stacking interaction of bilayer graphene affected by the presence of defects?

(2012) Pablo A. Denis et al.   Computational and Theoretical Chemistry

Designing band gap of graphene by B and N dopant atoms

(2012) Pooja Rani et al.   RSC Advances

Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

(2011) Michael Naguib et al.   ADVANCED MATERIALS

Chemical Reactivity of Lithium Doped Monolayer and Bilayer Graphene

(2011) Pablo A. Denis   Journal of Physical Chemistry C

COMPARATIVE STUDY OF ELECTRONIC PROPERTIES OF GRAPHITE AND HEXAGONAL BORON NITRIDE (h-BN) USING PSEUDOPOTENTIAL PLANE WAVE METHOD

(2011) THANESWOR P. KALONI et al.   MODERN PHYSICS LETTERS B

Graphene Spintronic Devices with Molecular Nanomagnets

(2011) Andrea Candini et al.   NANO LETTERS

Molecular absorption and photodesorption in pristine and functionalized large-area graphene layers

(2011) Jian Lin et al.   NANOTECHNOLOGY

A graphene-based broadband optical modulator

(2011) Ming Liu et al.   NATURE

Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph

(2011) Bin Wen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride

(2011) Zhiping Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Novel Superhard Carbon: C-Centered OrthorhombicC8

(2011) Zhisheng Zhao et al.   PHYSICAL REVIEW LETTERS

Low-Temperature Phase Transformation from Graphite tosp3Orthorhombic Carbon

(2011) Jian-Tao Wang et al.   PHYSICAL REVIEW LETTERS

Carbon-Based Supercapacitors Produced by Activation of Graphene

(2011) Y. Zhu et al.   SCIENCE

Electrochemical deposition of polypyrrole/graphene oxide composite on microelectrodes towards tuning the electrochemical properties of neural probes

(2011) Meng Deng et al.   SENSORS AND ACTUATORS B-CHEMICAL

A review on silicene — New candidate for electronics

(2011) Abdelkader Kara et al.   SURFACE SCIENCE REPORTS

Graphene-based photocatalytic composites

(2011) Xiaoqiang An et al.   RSC Advances

Electronic Properties of the Biphenylene Sheet and Its One-Dimensional Derivatives

(2010) Mathew A. Hudspeth et al.   ACS Nano

Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

(2010) Pablo A. Denis   CHEMICAL PHYSICS LETTERS

Cooperativity effects of H-bonding and charge transfer in an L-nitroarginine crystal with Z’ > 1

(2010) Alexandra O. Borissova et al.   MENDELEEV COMMUNICATIONS

“White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping

(2010) Haibo Zeng et al.   NANO LETTERS

Graphene Spintronics: The Role of Ferromagnetic Electrodes

(2010) Jesse Maassen et al.   NANO LETTERS

Inorganic nanoribbons with unpassivated zigzag edges: Half metallicity and edge reconstruction

(2010) Menghao Wu et al.   Nano Research

Graphene as a subnanometre trans-electrode membrane

(2010) S. Garaj et al.   NATURE

Graphene gets designer defects

(2010) Lincoln D. Carr et al.   Nature Nanotechnology

Electron properties of fluorinated single-layer graphene transistors

(2010) F. Withers et al.   PHYSICAL REVIEW B

Body-Centered TetragonalC4: A Viablesp3Carbon Allotrope

(2010) Koichiro Umemoto et al.   PHYSICAL REVIEW LETTERS

Electronic structure and band-gap modulation of graphene via substrate surface chemistry

(2009) Philip Shemella et al.   APPLIED PHYSICS LETTERS

Bandgap engineering of graphene: A density functional theory study

(2009) Lei Liu et al.   APPLIED PHYSICS LETTERS

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

(2009) Keun Soo Kim et al.   NATURE

Superhard Monoclinic Polymorph of Carbon

(2009) Quan Li et al.   PHYSICAL REVIEW LETTERS

Symmetry Breaking of Graphene Monolayers by Molecular Decoration

(2009) Xiaochen Dong et al.   PHYSICAL REVIEW LETTERS

The electronic properties of graphene

(2009) A. H. Castro Neto et al.   REVIEWS OF MODERN PHYSICS

Perspectives and Challenges of Emerging Single-Molecule DNA Sequencing Technologies

(2009) Mingsheng Xu et al.   Small

Phase-transition mechanism of h-BN w-BN from first principles

(2009) Hongbo Wang et al.   SOLID STATE COMMUNICATIONS

Relation between bond order and delocalization index of QTAIM

(2008) Caio L. Firme et al.   CHEMICAL PHYSICS LETTERS

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

(2008) Lada N. Puntus et al.   INORGANIC CHEMISTRY

Superior Thermal Conductivity of Single-Layer Graphene

(2008) Alexander A. Balandin et al.   NANO LETTERS

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