王前

2026

Curvature-Enhanced and Chirality-Modulated Anomalous Thermal Transport in Pentagonal Covalent Organic Framework Nanotubes

Journal of the American Chemical Society

DOI

2026

Tunable Phonon Scattering and Phonon Coherence in Bilayer Penta-PdPSe

The Journal of Physical Chemistry Letters

DOI

2026

Multilayer stacking ferroelectricity in two-dimensional materials with Bravais lattice symmetry: Theory and applications

Physical review. B./Physical review. B

DOI

2026

Ultralow and Twist-Tolerant Thermal Conductivity in Two-Dimensional Pentagonal Covalent Organic Frameworks

ACS Nano

DOI

2025

Twisting‐Induced Phonon Localization and Ultralow Thermal Conductivity in Penta‐PdTe 2 Bilayer Revealed by a Universal Machine‐Learning Potential

Small

DOI

2025

High-order phonon scattering and phonon coherence in 2D puckered penta-PdPSe sheet

Physical Review Materials

DOI

2025

Giant Bulk Photovoltaic Effect in Penta-PdTe2 Induced by Layer Stacking

The Journal of Physical Chemistry Letters

DOI

2025

Enhanced theoretical framework for bilayer stacking ferroelectricity

Physical review. B./Physical review. B

DOI

2025

Phonon Localization and a Boson-Peak-Like Anomaly in Twisted Penta-PdSe2 Bilayer

Nano Letters

DOI

2025

Thermal rectification of Sierpiński tetrahedron fractals assembled from supertetrahedral T 2 -type tin selenide clusters

Physical review. B./Physical review. B

DOI

2025

Metallic Sliding Ferroelectricity in Trilayer Penta‐NiN2

Advanced Functional Materials

DOI

2025

Theoretical studies on the strong phonon coherence in the type-5 penta-PbN 8 sheet

Journal of Materials Chemistry C

DOI

2025

Topology-guided design of the first 3D penta-COFs with superior ultraviolet optical response

Journal of Materials Chemistry A

DOI

2025

A new 3D metallic, ductile, and porous boron nitride as a promising anode material for sodium-ion batteries

Physical Chemistry Chemical Physics

DOI

2024

Ultralow lattice thermal conductivity in quasi-one-dimensional Bi I 3 with suppressed phonon coherence

Physical review. B./Physical review. B

DOI

2024

Non‐Monotonic Variation of the Low Lattice Thermal Conductivity with Temperature in Penta‐HgO2 Sheet

Advanced Theory and Simulations

DOI

2024

Electrostatic gating tuned electronic, interfacial, and optical properties of an all-carbon penta-graphene/biphenylene network vdW heterostructure

Computational Materials Science

DOI

2024

In-Plane Sliding Ferroelectricity Realized in Penta-PdSe2/Penta-PtSe2 van der Waals Heterostructure

ACS Nano

DOI

2024

Structures, fundamental properties, and potential applications of low-dimensional C 60 polymers and other nanocarbons: a review

Science and Technology of Advanced Materials

DOI

2024

Contact evaluation of the penta-PdPSe/graphene vdW heterojunction: tuning the Schottky barrier and optical properties

Physical Chemistry Chemical Physics

DOI

2023

Extremely Large Response of Phonon Coherence in Twisted Penta-NiN2 Bilayer.

Small

DOI

2023

BeN 4 nanoribbon-based 3D porous metallic and ductile monolith for high-performance sodium-ion battery anode

Journal of Materials Chemistry A

DOI

2023

Schottky-Barrier-Free vdW Contact in a 2D Penta-NiN2/Biphenylene Network Heterostructure

The Journal of Physical Chemistry C

DOI

2023

A topological nodal surface carbon honeycomb for sodium-ion battery anode

Carbon

DOI

2023

Type-1 Pentagonal Tiling Realized in 2D Penta-SrP2 Sheet

The Journal of Physical Chemistry Letters

DOI

2023

Screening two-dimensional pyroelectric materials based on pentagonal chains with large shift current

Physical Review Materials

DOI

2023

Tuning the lattice thermal conductivity of bilayer penta-graphene by interlayer twisting

Applied Surface Science

DOI

2023

A New 3D Carbon Allotrope Composed of Penta-graphene Nanotubes with Low Lattice Thermal Conductivity

The Journal of Physical Chemistry Letters

DOI

2023

Evolution of Weyl-like semi-metallicity in an all-sp2 carbon allotrope

Journal of Physics and Chemistry of Solids

DOI

2023

The electronic and interfacial properties of a vdW heterostructure composed of penta-PdSe 2 and biphenylene monolayers

Materials Advances

DOI

2023

A New 3d Porous Metallic Carbon Allotrope Composed of 5-7 Nanoribbons as an Anode Material for Sodium-Ion Batteries

Journal of Power Sources

DOI

2023

A stable trigon-based 3D carbon allotrope with ultralow lattice thermal conductivity

Journal of Materials Chemistry C

DOI

2023

Three-dimensional porous borocarbonitride composed of pentagonal motifs as a high-performance pyroelectric material

Physical Chemistry Chemical Physics

DOI

2022

Research progress on penta-graphene and its related materials: Properties and applications

Nano Today

DOI

2022

Effect of High Order Phonon Scattering on the Thermal Conductivity and Its Response to Strain of a Penta-NiN2 Sheet.

Journal of Physical Chemistry Letters

DOI

2022

Design of 3D topological nodal-net porous carbon for sodium-ion battery anode

Journal of Materials Chemistry A

DOI

2022

Penta-OsP2 and Penta-RhS2 Sheets Derived from Marcasite and Pyrite with Low Lattice Thermal Conductivity

Journal of Materials Chemistry A

DOI

2022

Four-Phonon Scattering Effect and Two-Channel Thermal Transport in Two-Dimensional Paraelectric SnSe.

ACS Applied Materials and Interfaces

DOI

2022

Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current

npj Computational Materials

DOI

2022

A biphenylene nanoribbon-based 3D metallic and ductile carbon allotrope.

Nanoscale

DOI

2022

Large second harmonic generation in a penta-CdO 2 sheet exfoliated from its bulk phase

Journal of Materials Chemistry A

DOI

2022

PHP-graphene nanoribbon-assembled porous metallic carbon for sodium-ion battery anode with high specific capacity

Carbon

DOI

2022

Ultralow Thermal Conductivity of Layered Bi 2 O 2 Se Induced by Twisting

Advanced Functional Materials

DOI

2022

Pentagon-based 2D materials: Classification, properties and applications

Physics Reports

DOI

2022

A penta-BCP sheet with strong piezoelectricity and a record high positive Poisson's ratio

Journal of Materials Chemistry C

DOI

2022

A penta-silicene nanoribbon-based 3D silicon allotrope with high carrier mobility and thermoelectric performance

Physical Chemistry Chemical Physics

DOI

2021

First-Principles Study of the Structural, Electronic, and Enhanced Optical Properties of SnS/TaS2 Heterojunction.

ACS Applied Materials and Interfaces

DOI

2021

Identifying key parameters for predicting materials with low defect generation efficiency by machine learning

DOI

2021

Boron-Functionalized Organic Framework as a High-Performance Metal-Free Catalyst for N2 Fixation.

Journal of Physical Chemistry Letters

DOI

2021

A new 3D metallic carbon allotrope composed of penta-graphene nanoribbons as a high-performance anode material for sodium-ion batteries

Journal of Materials Chemistry A

DOI

2021

Imidazole-graphyne: a new 2D carbon nitride with a direct bandgap and strong IR refraction.

Physical Chemistry, Chemical Physics - PCCP

DOI

2021

Phonon Transport and Thermoelectric Properties of Imidazole-Graphyne

Materials

DOI

2021

Low lattice thermal conductivity of a 5-8-peanut-shaped carbon nanotube.

Physical Chemistry, Chemical Physics - PCCP

DOI

2021

Low lattice thermal conductivity of pentadiamond

Journal of Applied Physics

DOI

2021

Pentagonal B2N3-based 3D metallic boron nitride with high energy density

Journal of Physics: Condensed Matter

DOI

2021

Hex-C558: A new porous metallic carbon allotrope for lithium-ion battery anode

DOI

2021

1,2,4-Azadiphosphole-based piezoelectric penta-CNP sheet with high spontaneous polarization

Applications of Surface Science

DOI

2021

A New Porous Metallic Carbon Allotrope with Interlocking Pentagons for Sodium‐Ion Battery Anode Material

Advanced Theory and Simulations

DOI

2020

Potential of porous nodal-line semi-metallic carbon for sodium-ion battery anode

DOI

2020

Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity.

Journal of Physical Chemistry Letters

DOI

2020

The electric fields enhance the non-covalent intermolecular interaction between H2 and (MgO)3

DOI

2020

Ground state structure and physical properties of silicon monoxide sheet

DOI

2020

High Curie temperature ferromagnetism in penta-MnN2 monolayer

DOI

2020

Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers

DOI

2020

2D Materials: Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS 2 Sheet (Adv. Theory Simul. 6/2020)

Advanced Theory and Simulations

DOI

2020

Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet

Advanced Theory and Simulations

DOI

2020

Enhancing power factor of SnSe sheet with grain boundary by doping germanium or silicon

npj Computational Materials

DOI

2020

β‐CsCu5Se3: A Promising Thermoelectric Material going beyond Photovoltaic Application

Advanced Theory and Simulations

DOI

2020

Na-functionalized IrTe2 monolayer: Suppressed charge ordering and electric field tuned topological phase transition

DOI

2020

Performance of the Pentagonal PdSe2 Sheet as a Channel Material in Contact with Metal Surfaces and Graphene

DOI

2020

Ultralow thermal conductivity and negative thermal expansion of CuSCN

DOI

2020

A 3D porous honeycomb carbon as Na-ion battery anode material with high capacity, excellent rate performance, and robust stability

DOI

2019

Two-Dimensional T-NiSe2 as a Promising Anode Material for Potassium-Ion Batteries with Low Average Voltage, High Ionic Conductivity, and Superior Carrier Mobility.

ACS Applied Materials and Interfaces

DOI

2019

Rational Design of Stable Di-Anions and The Concept of Super-Chalcogens.

Journal of Physical Chemistry A

DOI

2019

N-doped peanut-shaped carbon nanotubes for efficient CO2 electrocatalytic reduction

Carbon

DOI

2019

Unidirectional Spin-orbit Interaction Induced by Line Defect in Monolayer Transition Metal Dichalcogenides for High Performance Devices.

Nano letters (Print)

DOI

2019

Ultrahigh thermal conductivity of carbon allotropes with correlations with the scaled Pugh ratio

Journal of Materials Chemistry A

DOI

2019

Rational Design of Porous Nodal-Line Semimetallic Carbon for K-Ion Battery Anode Material.

Journal of Physical Chemistry Letters

DOI

2019

Low thermal conductivity of peanut-shaped carbon nanotube and its insensitive response to uniaxial strain

Nanotechnology

DOI

2019

PCF-Graphene: A 2D sp2-Hybridized Carbon Allotrope with a Direct Band Gap

Journal of Physical Chemistry C

DOI

2019

A C20-based 3D carbon allotrope with high thermal conductivity.

Physical Chemistry, Chemical Physics - PCCP

DOI

2019

Thermal transport properties of penta-graphene with grain boundaries

Carbon

DOI

2019

PHYSICAL REVIEW A 99 , 022110 ( 2019 ) Classifying superheavy elements by machine learning

2019

Interfacial properties of penta-graphene-metal contacts

Journal of Applied Physics

DOI

2019

Lattice Dynamic and Instability in Pentasilicene: A Light Single-Element Ferroelectric Material With High Curie Temperature

Physical Review Applied

DOI

2018

Monoclinic C16: sp2-sp3 hybridized nodal-line semimetal protected by PT-symmetry

DOI

2018

Prediction of a BeP 2 monolayer with a compression-induced Dirac semimetal state

DOI

2018

A C20 fullerene-based sheet with ultrahigh thermal conductivity.

Nanoscale

DOI

2018

A New Anisotropic Dirac Cone Material: A B2S Honeycomb Monolayer.

Journal of Physical Chemistry Letters

DOI

2018

2D SnSe-based vdW heterojunctions: tuning the Schottky barrier by reducing Fermi level pinning.

Nanoscale

DOI

2018

Piezoelectric Effects in Surface-Engineered Two-Dimensional Group III Nitrides.

ACS Applied Materials and Interfaces

DOI

2018

2D planar penta-MN2 (M = Pd, Pt) sheets identified through structure search.

Physical Chemistry, Chemical Physics - PCCP

DOI

2018

TiS3 sheet based van der Waals heterostructures with a tunable Schottky barrier.

Nanoscale

DOI

2018

A new 3D Dirac nodal-line semi-metallic graphene monolith for lithium ion battery anode materials

DOI

2018

Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheets

Journal of Applied Physics

DOI

2018

Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer

Nanomaterials

DOI

2018

Graphdiyne as an ideal monolayer coating material for lithium-ion battery cathodes with ultralow areal density and ultrafast Li penetration

DOI

2018

A metallic peanut-shaped carbon nanotube and its potential for CO2 capture

Carbon

DOI

2018

Stabilizing benzene-like planar N6 rings to form a single atomic honeycomb BeN3 sheet with high carrier mobility.

Nanoscale

DOI

2018

Sulfur/Oxygen Codoped Porous Hard Carbon Microspheres for High‐Performance Potassium‐Ion Batteries

Advanced Energy Materials

DOI

2018

2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes

Physical Chemistry Chemical Physics

DOI

2017

Superalkalis as building blocks of noble-metal-free CO 2 activation

2017

Weak interlayer dependence of lattice thermal conductivity on stacking thickness of penta-graphene

DOI

2017

C20F20とその役割CO_2活性化の合理的設計【Powered by NICT】

2017

An all-carbon vdW heterojunction composed of penta-graphene and graphene: Tuning the Schottky barrier by electrostatic gating or nitrogen doping

DOI

2017

2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation

DOI

2017

Exceptional Thermoelectric Properties of Layered GeAs2

DOI

2017

Rational design of super-alkalis and their role in CO2 activation.

Nanoscale

DOI

2017

Cover Picture: Colossal Stability of Gas‐Phase Trianions: Super‐Pnictogens (Angew. Chem. Int. Ed. 43/2017)

DOI

2017

Stability and magnetism in FeC$_{\mathrm{2}}$ monolayer

2017

Titelbild: Colossal Stability of Gas-Phase Trianions: Super-Pnictogens (Angew. Chem. 43/2017)

DOI

2017

Light element based low dimensional compounds with penta-structure

2017

Body-Centered Tetragonal C16 : A Novel Topological Node-Line Semimetallic Carbon Composed of Tetrarings.

Small

DOI

2017

ψ-Graphene: A New Metallic Allotrope of Planar Carbon with Potential Applications as Anode Materials for Lithium-Ion Batteries.

Journal of Physical Chemistry Letters

DOI

2017

体心正方晶C_16:テトラリングの新しいトポロジー的ノード線半金属炭素【Powered by NICT】

2017

Quasi-freestanding, striped WS2 monolayer with an invariable band gap on Au(001)

Nano Reseach

DOI

2017

Colossal Stability of Gas-Phase Trianions: Super-Pnictogens.

Angewandte Chemie

DOI

2017

A new metallic carbon allotrope with high stability and potential for lithium ion battery anode material

DOI

2017

Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides

DOI

2017

Boron-Doped Graphene as a Promising Anode Material for Potassium-Ion Batteries with a Large Capacity, High Rate Performance, and Good Cycling Stability

The Journal of Physical Chemistry C

DOI

2017

Ground-State Structure of YN2 Monolayer Identified by Global Search

The Journal of Physical Chemistry C

DOI

2016

TiC2: a new two-dimensional sheet beyond MXenes.

Nanoscale

DOI

2016

Strain and carrier-induced coexistence of topologically insulating and superconducting phase in iodized Si(111) films

Nano Reseach

DOI

2016

Many faces of carbon

Clusters and Nanomaterials

DOI

2016

Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet

DOI

2016

Intrinsic quantum spin Hall and anomalous Hall effects in h-Sb/Bi epitaxial growth on a ferromagnetic MnO2 thin film.

Nanoscale

DOI

2016

Integrating superconducting phase and topological crystalline quantum spin Hall effect in hafnium intercalated gallium film

DOI

2016

Thermal exfoliation of stoichiometric single-layer silica from the stishovite phase: insight from first-principles calculations.

Nanoscale

DOI

2016

Bonding-restricted structure search for novel 2D materials with dispersed C2 dimers

Scientific Reports

DOI

2016

A New Silicon Allotrope with a Direct Band Gap for Optoelectronic Applications

2016

Stability and Superconductivity of N-(B-) Doped Graphene

2016

Cluster-Inspired Design of High-Capacity Anode for Li-Ion Batteries

DOI

2016

Ferromagnetic and Half-Metallic FeC2 Monolayer Containing C2 Dimers.

ACS Applied Materials and Interfaces

DOI

2016

Lattice thermal conductivity of penta-graphene

DOI

2016

よう素化Si(111)膜のトポロジー的絶縁体と超伝導相の歪とキャリア誘起共存【Powered by NICT】

2016

Phosphorus K4 Crystal: A New Stable Allotrope

Scientific Reports

DOI

2016

Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination.

Physical Chemistry, Chemical Physics - PCCP

DOI

2016

Like Charges Attract?

Journal of Physical Chemistry Letters

DOI

2016

TiC2: A New Two-Dimensional Sheet beyond MXenes

Bulletin of the American Physical Society

2016

Topological insulating states in 2D transition metal dichalcogenides induced by defects and strain

Nanoscale

DOI

2015

Thermoelectric properties of single-layered SnSe sheet.

Nanoscale

DOI

2015

Structure and electronic properties of alkali and alkaline-earth metals on graphene

2015

Giant magnetocrystalline anisotropy of 5d transition metal-based phthalocyanine sheet.

Physical Chemistry, Chemical Physics - PCCP

DOI

2015

A Pentagon Based Carbon Sheet

2015

A new C=C embedded porphyrin sheet with superior oxygen reduction performance

Nano Reseach

DOI

2015

Self-assembly of metal atoms (Na, K, Ca) on graphene.

Nanoscale

DOI

2015

Penta-graphene: A new carbon allotrope

Proceedings of the National Academy of Sciences of the United States of America

DOI

2015

High-temperature superconductivity in heavily N- or B-doped graphene

DOI

2015

New Phosphorene Allotropes Containing Ridges with 2- and 4-Coordination

DOI

2015

A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties

Scientific Reports

DOI

2014

Tailoring Li adsorption on graphene

DOI

2014

Electronic and optical properties of silicon based porous sheets.

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Robust ferromagnetism in monolayer chromium nitride

Scientific Reports

DOI

2014

Computational design of three-dimensional metallic boron nitride

2014

Tuning electronic and magnetic properties of silicene with magnetic superhalogens.

Physical Chemistry, Chemical Physics - PCCP

DOI

2014

Self-consistent determination of Hubbard U for explaining the anomalous magnetism of the Gd13 cluster

DOI

2014

Structural, electronic and magnetic properties of neutral and anionic Fe 2 (BO 2 ) n (n = 1- 3) clusters

DOI

2013

Structure and properties of Mn4Cl9: an antiferromagnetic binary hyperhalogen.

Journal of Chemical Physics

DOI

2013

All-metal clusters that mimic the chemistry of halogens.

ChemPhysChem

DOI

2013

Inside Cover: All‐Metal Clusters that Mimic the Chemistry of Halogens (ChemPhysChem 14/2013)

DOI

2013

Stability and physical properties of a tri-ring based porous g-C4N3 sheet.

Physical Chemistry, Chemical Physics - PCCP

DOI

2013

Patterning Graphitic C-N Sheets into a Kagome Lattice for Magnetic Materials.

Journal of Physical Chemistry Letters

DOI

2013

Communication: In search of four-atom chiral metal clusters.

Journal of Chemical Physics

DOI

2013

Stable three-dimensional metallic carbon with interlocking hexagons

Proceedings of the National Academy of Sciences of the United States of America

DOI

2013

Functionalized Graphitic Carbon Nitride for Efficient Energy Storage

DOI

2013

Structure, Stability, and Property Modulations of Stoichiometric Graphene Oxide

DOI

2013

Three-dimensional metallic boron nitride.

Journal of the American Chemical Society

DOI

2012

Magnetism of triangular nanoflakes with different compositions and edge terminations

Journal of nanoparticle research

DOI

2012

Tunable ferromagnetism in assembled two dimensional triangular graphene nanoflakes.

Physical Chemistry, Chemical Physics - PCCP

DOI

2012

Magnetism of two-dimensional triangular nanoflake-based kagome lattices

DOI

2012

Adsorption of oxygen-containing functional groups on free and supported graphene using point contact

DOI

2012

Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets.

Journal of Physical Chemistry Letters

DOI

2012

Magnetic properties of two dimensional silicon carbide triangular nanoflakes-based kagome lattices

Journal of nanoparticle research

DOI

2012

Tuning magnetic properties of graphene nanoribbons with topological line defects: From antiferromagnetic to ferromagnetic

Physical Review B

DOI

2012

Density Functional Theory Study of the Interaction of Hydrogen with Li6C60

The Journal of Physical Chemistry Letters

DOI

2011

Reaction-induced magnetic transition in Mn2 dimers.

Journal of Physical Chemistry A

DOI

2011

Functionalized 2D atomic sheets with new properties

2011

Electronic structures and bonding of graphyne sheet and its BN analog.

Journal of Chemical Physics

DOI

2011

Intrinsic ferromagnetism in two-dimensional carbon structures: Triangular graphene nanoflakes linked by carbon chains

DOI

2011

Manganese-based magnetic superhalogens.

Angewandte Chemie

DOI

2011

Stability and electronic structure of bilayer graphone

DOI

2011

Effects of charging and doping on orbital hybridizations and distributions in TiO2 clusters

DOI

2011

The Discovery of a New Class of Magnetic Superhalogens

2011

Ferromagnetism in Two-Dimensional Carbon Chains Linked by 1,3,5-Benzenetriyl Units

DOI

2011

Tuning the band gap and magnetic properties of BN sheets impregnated with graphene flakes

DOI

2011

Enhanced Hydrogen Storage on Li Functionalized BC3 Nanotube

DOI

2011

Anisotropy and Transport Properties of Tubular C-BN Janus Nanostructures

DOI

2011

A theoretician’s view of the Ce+ mediated activation of the NH bond in ammonia

DOI

2011

Sc-phthalocyanine sheet: Promising material for hydrogen storage

DOI

2010

Magnetism in ZnO nanowire with Fe/Co codoping: First-principles density functional calculations

DOI

2010

First-principles study of the effect of vacancies on magnetic properties of Zn1 − xCoxO thin films

Journal of Physics: Condensed Matter

DOI

2010

Probing the existence of energetically degenerate cluster isomers by chemical tagging

DOI

2010

Structures of neutral and anionic Au(16) clusters revisited.

Journal of Chemical Physics

DOI

2010

Geometry and Energetics of Nano Gears

DOI

2010

First-principles study of hydrogen adsorption in metal-doped COF-10.

Journal of Chemical Physics

DOI

2010

Geometry, Electronic Properties, and Hydrogen Adsorption Properties of Li3N-Based Nanostructures

DOI

2010

Interaction of C59Si with Si based clusters: a study of Janus nanostructures

Journal of Physics: Condensed Matter

DOI

2009

Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes.

Journal of Chemical Theory and Computation

DOI

2009

Mg-doped GaN nanostructures: Energetics, magnetism, and H2 adsorption

DOI

2009

Magnetic properties of transition-metal-doped Zn1?xTxO (T=Cr, Mn, Fe, Co, and Ni) thin films with and without intrinsic defects: A density functional study

DOI

2009

Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine

DOI

2009

Functionalized heterofullerenes for hydrogen storage

DOI

2009

Potential of AlN nanostructures as hydrogen storage materials.

ACS Nano

DOI

2009

N-doped ZnO thin films and nanowires: energetics, impurity distribution and magnetism

DOI

2009

Doping induced anisotropic growth in C60.

Journal of Chemical Physics

DOI

2009

COMPUTATIONAL DESIGN OF NANOMATERIALS FOR HYDROGEN STORAGE

DOI

2009

First-principles study of the effect of vacancies on magnetic properties

2009

Ferromagnetism in Semihydrogenated Graphene Sheet

Nano Letters

DOI

2008

Design of Janus nanoparticles with atomic precision: tungsten-doped gold nanostructures.

ACS Nano

DOI

2008

Dependence of Magnetism on Doping Concentration in V-Doped Bulk ZnO

DOI

2008

Vacancy-induced magnetism in ZnO thin films and nanowires

DOI

2008

Ligand induced ferromagnetism in ZnO nanostructures.

Journal of Chemical Physics

DOI

2007

First-principles study of magnetic properties in V-doped ZnO

DOI

2007

Ferromagnetic to ferrimagnetic crossover in Cr- doped GaN nanohole arrays

DOI

2007

Ab initio study of electronic and magnetic properties of the C-codoped Ga 1 − x Mn x N ( 10 1 ¯ 0 ) surface

DOI

2007

Structure of SiAu16: can a silicon atom be stabilized in a gold cage?

Journal of Chemical Physics

DOI

2007

Hydrogen storage in organometallic structures grafted on silsesquioxanes

DOI

2006

Effect of Au coating on the magnetic and structural properties of Fe nanoclusters for use in biomedical applications: A density-functional theory study

DOI

2006

Clustering of Cr in GaN nanotubes and the onset of ferrimagnetic order

DOI

2006

The effect of metal clustering on hydrogen storage

2006

Ferromagnetism in Al1−xCrxN thin films by density functional calculations

DOI

2006

Structures and magnetic properties of Cr-doped GaN nanotubes

2006

First-principles study of hydrogen storage on Li12C60.

Journal of the American Chemical Society

DOI