Innovation and discovery of graphene-like materials via density-functional theory computations (Q58485263)

Graphene-like two-dimensional materials.

21 January 2018

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The new skinny in two-dimensional nanomaterials

21 January 2018

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An atlas of two-dimensional materials

21 January 2018

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Progress, challenges, and opportunities in two-dimensional materials beyond graphene

21 January 2018

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Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects

21 January 2018

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Molecular Charge Transfer: A Simple and Effective Route To Engineer the Band Structures of BN Nanosheets and Nanoribbons

21 January 2018

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Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons

21 January 2018

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SiC2Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens

21 January 2018

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Observation of Depolarized ZnO(0001) Monolayers: Formation of Unreconstructed Planar Sheets

21 January 2018

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

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From molecules to solids with the DMol3 approach

21 January 2018

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Generalized Gradient Approximation Made Simple

21 January 2018

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Ground State of the Electron Gas by a Stochastic Method

21 January 2018

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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An efficient algorithm for the density-functional theory treatment of dispersion interactions

21 January 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

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Two-dimensional nanosheets produced by liquid exfoliation of layered materials

21 January 2018

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Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal

21 January 2018

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Large-Scale Fabrication of Boron Nitride Nanosheets and Their Utilization in Polymeric Composites with Improved Thermal and Mechanical Properties

21 January 2018

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Boron nitride substrates for high-quality graphene electronics.

21 January 2018

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Longitudinal splitting of boron nitride nanotubes for the facile synthesis of high quality boron nitride nanoribbons.

21 January 2018

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Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons

21 January 2018

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Band gap engineering of BN sheets by interlayer dihydrogen bonding and electric field control

21 January 2018

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Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field.

21 January 2018

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Emerging photoluminescence in monolayer MoS2.

21 January 2018

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Single-layer MoS2 transistors

21 January 2018

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Single-layer MoS2 phototransistors.

21 January 2018

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Integrated circuits and logic operations based on single-layer MoS2.

21 January 2018

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MoS2Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties

21 January 2018

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Tuning Electronic Structure of Bilayer MoS2 by Vertical Electric Field: A First-Principles Investigation

21 January 2018

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Enhanced Li Adsorption and Diffusion on MoS2 Zigzag Nanoribbons by Edge Effects: A Computational Study

21 January 2018

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Metallic VS2 Monolayer: A Promising 2D Anode Material for Lithium Ion Batteries

21 January 2018

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Theoretical design of MoO3-based high-rate lithium ion battery electrodes: the effect of dimensionality reduction

21 January 2018

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Synthesis, characterization, and properties of few-layer MoO3.

21 January 2018

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Field effect biosensing platform based on 2D α-MoO(3).

21 January 2018

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Tuning electronic and magnetic properties of MoO3 sheets by cutting, hydrogenation, and external strain: a computational investigation

21 January 2018

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Versatile Electronic and Magnetic Properties of Corrugated V2O5 Two-Dimensional Crystal and Its Derived One-Dimensional Nanoribbons: A Computational Exploration

21 January 2018

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Ultrathin V2O5 nanosheet cathodes: realizing ultrafast reversible lithium storage

21 January 2018

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The role of V2O5 on the dehydrogenation and hydrogenation in magnesium hydride: An ab initio study

21 January 2018

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Tuning Electronic and Magnetic Properties of Wurtzite ZnO Nanosheets by Surface Hydrogenation

21 January 2018

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Fluorination induced half metallicity in two-dimensional few zinc oxide layers

21 January 2018

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How Do Surface and Edge Effects Alter the Electronic Properties of GaN Nanoribbons?

21 January 2018

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Two-dimensional nanocrystals produced by exfoliation of Ti3 AlC2.

21 January 2018

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Two-Dimensional Transition Metal Carbides

21 January 2018

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New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries

21 January 2018

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Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2 (X = F, OH) monolayer

21 January 2018

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25th anniversary article: MXenes: a new family of two-dimensional materials

21 January 2018

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Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides

21 January 2018

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Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides

21 January 2018

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Intercalation and delamination of layered carbides and carbonitrides

21 January 2018

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Cation intercalation and high volumetric capacitance of two-dimensional titanium carbide

21 January 2018

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MXene: a new family of promising hydrogen storage medium.

21 January 2018

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Transparent Conductive Two-Dimensional Titanium Carbide Epitaxial Thin Films

21 January 2018

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Ti3C2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries

21 January 2018

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Prediction and Characterization of MXene Nanosheet Anodes for Non-Lithium-Ion Batteries

21 January 2018

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Atomic-scale recognition of surface structure and intercalation mechanism of Ti3C2X.

21 January 2018

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A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers

21 January 2018

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Metallic BSi3 Silicene and Its One-Dimensional Derivatives: Unusual Nanomaterials with Planar Aromatic D6h Six-Membered Silicon Rings

21 January 2018

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Metallic BSi3 Silicene: A Promising High Capacity Anode Material for Lithium-Ion Batteries

21 January 2018

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Atomically thin arsenene and antimonene: semimetal-semiconductor and indirect-direct band-gap transitions

21 January 2018

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Single layers of a multifunctional laminar Cu(I,II) coordination polymer.

21 January 2018

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Single Layer of Polymeric Fe-Phthalocyanine: An Organometallic Sheet on Metal and Thin Insulating Film

21 January 2018

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π-Conjugated nickel bis(dithiolene) complex nanosheet

21 January 2018

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Single-Layer [Cu2Br(IN)2]n Coordination Polymer (CP): Electronic and Magnetic Properties, and Implication for Molecular Sensors

21 January 2018

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Single layer of polymeric cobalt phthalocyanine: promising low-cost and high-activity nanocatalysts for CO oxidation

21 January 2018

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Topological insulators based on 2D shape-persistent organic ligand complexes.

21 January 2018

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Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide

21 January 2018

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