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List of works by Zhongfang Chen

"Benzation" of graphene upon addition of monovalent chemical species

scientific article

1T phase as an efficient hole injection layer to TMDs transistors: a universal approach to achieve p-type contacts

article

A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

A Density Functional Theory Study of the Mechanical Properties of Graphane With van der Waals Corrections

A Special Issue on Structures, Properties, and Applications of Nanomaterials: A Computational Exploration

A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons

scientific article

A hidden symmetry-broken phase of MoS2 revealed as a superior photovoltaic material

article by Meiling Xu et al published 2018 in Journal of Materials Chemistry A

A theoretical and structural investigation of thiocarbon anions

scientific article published in November 2003

A two-dimensional CaSi monolayer with quasi-planar pentacoordinate silicon

scientific article published on 01 February 2018

A two-dimensional TiB4 monolayer exhibits planar octacoordinate Ti.

scientific article published on 13 November 2017

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

scholarly article in Physical Review B, vol. 82 no. 7, August 2010

Addition of Carbene to the Equator of C70 To Produce the Most Stable C71H2 Isomer: 2 aH-2(12)a-Homo(C70-D5h(6))[5,6]fullerene

article

Al2C monolayer: the planar tetracoordinate carbon global minimum

scientific article published on 07 August 2014

Amorphous structural models for graphene oxides

article

An Effective Approach to Achieve a Spin Gapless Semiconductor-Half-Metal-Metal Transition in Zigzag Graphene Nanoribbons: Attaching A Floating Induced Dipole Field viaπ-πInteractions

An improbable monometallic cluster entrapped in a popular fullerene cage: YCN@C(s)(6)-C82.

scientific article published on January 2013

Anomalous Enhancement of Mechanical Properties in the Ammonia Adsorbed Defective Graphene

scientific article published on 26 September 2016

Antimonene Oxides: Emerging Tunable Direct Bandgap Semiconductor and Novel Topological Insulator

scientific article

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods

scientific article published on 5 September 2012

Are Stone−Wales Defect Sites Always More Reactive Than Perfect Sites in the Sidewalls of Single-Wall Carbon Nanotubes?

scientific article published on 01 January 2005

Aromatic Boron Wheels with More than One Carbon Atom in the Center: C2B8, C3B93+, and C5B11+

scientific article published on 01 February 2005

Aromatic stabilization in heterofullerenes C48X12(X = N, P, B, Si)

Aromaticity and Antiaromaticity in Zintl Clusters

scientific article published on 11 July 2018

Atomic and Electronic Structures of Fluorinated BN Nanotubes: Computational Study

scientific article published on 01 December 2006

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

scientific article

B(80) and other medium-sized boron clusters: core-shell structures, not hollow cages

scientific article

B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals

BN-Doped Fullerenes: An NICS Characterization

scientific article published on 01 May 2001

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

scientific article published on 19 April 2013

Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure

scientific article published on 12 May 2014

Boron fullerenes with 32–56 atoms: Irregular cage configurations and electronic properties

scholarly article by Lu Wang et al published December 2010 in Chemical Physics Letters

CO Catalytic Oxidation on Iron-Embedded Graphene: Computational Quest for Low-Cost Nanocatalysts

CO oxidation on TiO(2) (110) supported subnanometer gold clusters: size and shape effects

scientific article published on 11 December 2013

Ca-Coated Boron Fullerenes and Nanotubes as Superior Hydrogen Storage Materials

scientific article published on 01 May 2009

Carbon atoms trapped in cages: Metal carbide clusterfullerenes

Carbon-Doped Boron Nitride Nanosheet: An Efficient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction

article published in 2015

Catalytic Activities of Subnanometer Gold Clusters (Au16–Au18, Au20, and Au27–Au35) for CO Oxidation

scientific article published on 13 September 2011

Chemical Sharpening, Shortening, and Unzipping of Boron Nitride Nanotubes

article

Combined experimental and theoretical study of small aluminum oxygen clusters

scholarly article by S. Neukermans et al published 5 October 2007 in European Physical Journal D

Comparative Study of Carbon and BN Nanographenes: Ground Electronic States and Energy Gap Engineering

Comparative Study of Hydrogen Adsorption on Carbon and BN Nanotubes

scientific article published on 01 July 2006

Comparative density functional theory study on the electronic and optical properties of BiMO4 (M = V, Nb, Ta)

Comparison of Isoelectronic Heterometallic and Homometallic Binuclear Cyclopentadienylmetal Carbonyls: The Iron–Nickel vs. the Dicobalt Systems

scholarly article by Jun D. Zhang et al published March 2008 in European Journal of Inorganic Chemistry

Component Matters: Paving the Roadmap toward Enhanced Electrocatalytic Performance of Graphitic C3N4-Based Catalysts via Atomic Tuning

scientific article published on 12 June 2017

Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38).

scientific article published on 16 July 2016

Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La)

article published in 2015

Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon

scientific article published on 14 February 2014

Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

scientific article published on 06 May 2009

Copper Dimer Supported on a C2N Layer as an Efficient Electrocatalyst for CO2 Reduction Reaction: A Computational Study

Cu dimer anchored on C2N monolayer: low-cost and efficient Bi-atom catalyst for CO oxidation

scientific article published on 01 August 2018

Curved pi-conjugation, aromaticity, and the related chemistry of small fullerenes (< C60) and single-walled carbon nanotubes

scientific article

Density functional theory studies of inorganic metallocene multidecker V(n)(P(6))(n+1) (n=1-4) sandwich clusters

scientific article published in March 2008

Design of three-shell icosahedral matryoshka clusters A@B₁₂@A2₂₀ (A = Sn, Pb; B = Mg, Zn, Cd, Mn)

scientific article

Designing high-voltage carbonyl-containing polycyclic aromatic hydrocarbon cathode materials for Li-ion batteries guided by Clar's theory

Dichlorocarbene addition to C60 from the trichloromethyl anion: carbene mechanism or Bingel mechanism?

scientific article published in April 2009

Diels-Alder reactions of graphene oxides: greatly enhanced chemical reactivity by oxygen-containing groups.

scientific article

Dirac Nodal Lines and Tilted Semi-Dirac Cones Coexisting in a Striped Boron Sheet.

scientific article published on 31 March 2017

Dirac State in the FeB2 Monolayer with Graphene-Like Boron Sheet

scientific article published on 31 August 2016

Do All-Metal Antiaromatic Clusters Exist?

scientific article published in 2003

Do Composite Single-Walled Nanotubes Have Enhanced Capability for Lithium Storage?

article published in 2005

Dynamic motion of an Lu pair inside a C76(Td) cage

scholarly article in RSC Advances, vol. 5 no. 43, 2015

Electron attachment to the hydrogenated Watson-Crick guanine cytosine base pair (GC+H): conventional and proton-transferred structures

scientific article published on 17 June 2008

Electronic and Magnetic Properties of Hybrid Graphene Nanoribbons with Zigzag-Armchair Heterojunctions

Electronic structures of SiC nanoribbons

article

Endohedral chemical shifts in higher fullerenes with 72-86 carbon atoms

article by Zhongfang Chen et al published 1 October 2001 in Theoretical Chemistry Accounts

Endohedral metalloborofullerenes La2@B80 and Sc3N@B80: a density functional theory prediction

scientific article

Engineering the electronic structure of single-walled carbon nanotubes by chemical functionalization.

scientific article published in April 2005

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

scientific article published on 02 August 2012

Enhanced lithium adsorption/diffusion and improved Li capacity on SnS2 nanoribbons: A computational investigation

Evolution of Moiré Profiles from van der Waals Superstructures of Boron Nitride Nanosheets

scientific article

Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study

article by Fengyu Li et al published 22 December 2014 in ACS Catalysis

Exploring adsorption of neutral aromatic pollutants onto graphene nanomaterials via molecular dynamics simulations and theoretical linear solvation energy relationships

Extremely stable metal-encapsulated AlPb10+ and AlPb12+ clusters: mass-spectrometric discovery and density functional theory study

scientific article published on 19 April 2004

Fe-Anchored Graphene Oxide: A Low-Cost and Easily Accessible Catalyst for Low-Temperature CO Oxidation

FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal

scientific article published on 20 April 2016

First total synthesis of the (±)-2-methoxy-6-heptadecynoic acid and related 2-methoxylated analogs as effective inhibitors of the leishmania topoisomerase IB enzyme

scientific article

First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters

scientific article

Flexible structural and electronic properties of a pentagonal B2C monolayer via external strain: a computational investigation

scientific article published on 28 August 2015

Four Decades of the Chemistry of Planar Hypercoordinate Compounds

scientific article

From Vanadium Naphthalene (Vn–1Npn) Sandwich Clusters to VNp Sandwich Nanowire: Structural, Energetic, Electronic, and Magnetic Properties

scientific article published on 03 February 2012

Frustrated Lewis Pair Catalysts in Two Dimensions: B/Al-Doped Phosphorenes as Promising Catalysts for Hydrogenation of Small Unsaturated Molecules

Frustrated Lewis pairs photocatalyst for visible light-driven reduction of CO to multi-carbon chemicals

scientific article published on 25 October 2019

Fullerene Anions of Different Sizes and Shapes: A13C NMR and Density-Functional Study

Fullerenes C36n (n=0,2+,2−) and their B- and N-doped analogues

Graphane/Fluorographene Bilayer: Considerable C–H···F–C Hydrogen Bonding and Effective Band Structure Engineering

scientific article published on 27 June 2012

Graphene oxide as an ideal substrate for hydrogen storage

scientific article

Graphene, inorganic graphene analogs and their composites for lithium ion batteries

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition.

scientific article published on 6 April 2016

Graphene-related nanomaterials: tuning properties by functionalization

scientific article published on 27 February 2013

High-Performance Ru1 /CeO2 Single-Atom Catalyst for CO Oxidation: A Computational Exploration

scientific article published on 30 June 2016

Highly Efficient Photocatalytic Degradation of Dyes by a Copper-Triazolate Metal-Organic Framework

scientific article published on 18 October 2018

Hole-Mediated Hydrogen Spillover Mechanism in Metal-Organic Frameworks

scientific article published in Physical Review Letters

Hollow cages versus space-filling structures for medium-sized gold clusters: the spherical aromaticity of the Au50 cage

scientific article published in October 2005

Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes

scientific article published in October 2008

Homoconjugation/Homoaromaticity in Main Group Inorganic Molecules

scientific article published on 01 July 2009

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

How does the B,F-monodoping and B/F-codoping affect the photocatalytic water-splitting performance of g-C3N4?

scientific article published in July 2016

Hydrogen storage behavior of one-dimensional TiBx chains

scientific article

Improved stability of water clusters (H2O)30–48: a Monte Carlo search coupled with DFT computations

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

article

Insertion of C50 into single-walled carbon nanotubes: Selectivity in interwall spacing and C50 isomers

scientific article published on 01 April 2008

Insight into the Origin of Boosted Photosensitive Efficiency of Graphene from the Cooperative Experiment and Theory Study

Interactions between Al₁₂X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity

scientific article published on 6 May 2011

Investigation of a Putative Möbius Aromatic Hydrocarbon. The Effect of Benzannelation on Möbius [4n]Annulene Aromaticity

scientific article (publication date: March 2005)

Is C60 buckminsterfullerene aromatic?

article

Isomerism and aromaticity of heterofullerene C 70- n P n ( n =2-10)

scientific article published on 01 July 2002

La2@C72 and Sc2@C72: computational characterizations

scientific article published on February 2006

Layer-by-Layer Hybrids of MoS2 and Reduced Graphene Oxide for Lithium Ion Batteries

Magnetic properties of atomic clusters and endohedral metallofullerenes

article published in 2015

Many M©Bn boron wheels are local, but not global minima

scientific article published on 13 September 2012

Mechanical degradation of graphene by epoxidation: insights from first-principles calculations

scientific article published in July 2015

Mechanical properties and stabilities of g-ZnS monolayers

scholarly article in RSC Advances, vol. 5 no. 15, 2015

Mechanical properties and stabilities of α-boron monolayers

scientific article

Membraneless enzymatic biofuel cells based on graphene nanosheets

scientific article published on 22 December 2009

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

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

article published in 2014

Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study

scientific article published on 14 April 2020

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

Mn monolayer modified Rh for syngas-to-ethanol conversion: a first-principles study

scientific article published on 09 November 2011

MoS2Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties

scientific article published on 01 December 2008

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

article by Qing Tang et al published 2 September 2011 in Journal of Physical Chemistry C

Myriad Planar Hexacoordinate Carbon Molecules Inviting Synthesis

scientific article published on 01 February 2007

NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C(2n) (2n = 68, 78 and 80).

scientific article published on 8 June 2010

Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS2 monolayer

Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion

scientific article published on 01 October 2005

On the viability of small endohedral hydrocarbon cage complexes: X@C4H4, X@C8H8, X@C8H14, X@C10H16, X@C12H12, AND X@C16H16.

scientific article

Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes

scientific article published on 29 November 2007

Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

scientific article published on 07 June 2011

Oxa- and thia-fullerenes (C59O, C59S): Closed or opened cages?

Oxidation Unzipping of Stable Nanographenes into Joint Spin-Rich Fragments

scientific article published on 01 July 2009

Oxidative Etching of Hexagonal Boron Nitride Toward Nanosheets with Defined Edges and Holes

scientific article

Patterned Partially Hydrogenated Graphene (C4H) and Its One-Dimensional Analogues: A Computational Study

PdSeO3 Monolayer: Promising Inorganic 2D Photocatalyst for Direct Overall Water Splitting Without Using Sacrificial Reagents and Cocatalysts

scientific article published on 12 September 2018

Phosphorene as a promising anchoring material for lithium–sulfur batteries: a computational study

Photophysical and photochemical insights into the photodegradation of sulfapyridine in water: A joint experimental and theoretical study

scientific article published on 7 October 2017

Planar Hypercoordinate Motifs in Two-Dimensional Materials

scientific article published on 30 March 2020

Planar tetracoordinate carbon species involving beryllium substituents

scientific article published on 19 January 2008

Polymorphism of low dimensional boron nanomaterials driven by electrostatic gating: a computational discovery

scientific article published on 29 March 2020

Porous silaphosphorene, silaarsenene and silaantimonene: a sweet marriage of Si and P/As/Sb

Predicting Novel 2D MB2 (M = Ti, Hf, V, Nb, Ta) Monolayers with Ultrafast Dirac Transport Channel and Electron-Orbital Controlled Negative Poisson's Ratio

scientific article published on 06 May 2019

Predicting a graphene-like WB4 nanosheet with a double Dirac cone, an ultra-high Fermi velocity and significant gap opening by spin-orbit coupling.

scientific article published on 6 February 2017

Predicting a new phase (T'') of two-dimensional transition metal di-chalcogenides and strain-controlled topological phase transition

scientific article published in December 2015

Preparation of [5,6]- and [6,6]-oxahomofullerene derivatives and their interconversion by Lewis acid assisted reactions of fullerene mixed peroxides

scientific article published in September 2005

Preserving the edge magnetism of zigzag graphene nanoribbons by ethylene termination: insight by Clar's rule

scientific article published on January 2013

Properties of Fullerene[50] andD5hDecachlorofullerene[50]: A Computational Study

scientific article published in 2004

Quantum spin hall insulators in strain-modified arsenene

scientific article published on 2 November 2015

Reactivity of the convex and concave surfaces of single-walled carbon nanotubes (SWCNTs) towards addition reactions: dependence on the carbon-atom pyramidalization

scientific article

Recent progress in 2D group-VA semiconductors: from theory to experiment.

scientific article

Reduced Li diffusion barriers in composite BC3 nanotubes

Reducing Band Gap and Enhancing Carrier Mobility of Boron Nitride Nanoribbons by Conjugated π Edge States

article

SEARCHING FOR NEW MEMBERS OF C70 HOMOFULLERENES BY FIRST-PRINCIPLES COMPUTATIONS: BENT'S RULE AT WORK ON C70 SURFACE

article published in 2013

Scalable holey graphene synthesis and dense electrode fabrication toward high-performance ultracapacitors

scientific article published on 5 August 2014

Scandium carbides/cyanides in the boron cage: computational prediction of X@B80 (X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN).

scientific article published on 18 July 2016

Selectivity trend of gas separation through nanoporous graphene

Self-Modulated Band Structure Engineering in C4F Nanosheets: First-Principles Insights

scientific article

Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio

scientific article

Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities

scientific article published on 16 December 2015

Semiconducting SN2 monolayer with three-dimensional auxetic properties: a global minimum with tetracoordinated sulfurs

scientific article published on 18 September 2019

Semiconductor-topological insulator transition of two-dimensional SbAs induced by biaxial tensile strain

scholarly article in Physical Review B, vol. 93 no. 24, June 2016

Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: a critical theoretical study

scientific article

Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties

scientific article

Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study

scientific article

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

Single−sided fluorine–functionalized graphene: A metal–free electrocatalyst with high efficiency for oxygen reduction reaction

scholarly article in Carbon, vol. 104, August 2016

Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures

Sodium and Magnesium Complexes with Dianionic α-Diimine Ligands

scholarly article by Yanyan Liu et al published 24 November 2008 in Organometallics

Spherical Aromaticity of Inorganic Cage Molecules

scientific article published in August 2001

Spherical Sila- and Germa-Homoaromaticity

scientific article published in 2003

Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures

scientific article

Spin gapless semiconductor-metal-half-metal properties in nitrogen-doped zigzag graphene nanoribbons.

scientific article published on 25 June 2009

Spindle nodal chain in three-dimensional α′ boron

scientific article published on 01 September 2018

Stability of graphene oxide phases from first-principles calculations

article by Lu Wang et al published 8 October 2010 in Physical Review B

Stone−Wales Defects in Single-Walled Boron Nitride Nanotubes:  Formation Energies, Electronic Structures, and Reactivity

Structural and Electronic Properties of Graphane Nanoribbons

Structure and bonding in the omnicapped truncated tetrahedral Au20 cluster: analogies between gold and carbon cluster chemistry

scientific article published in July 2004

Structures and Stabilities of Endo- and Exohedral Dodecahedrane Complexes (X@C20H20and XC20H20, X = H+, H, N, P, C-, Si-, O+, S+)

Structures and magnetic properties of mono-doped fullerenes C59X n and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C60 6−

Study on the optical and magnetic properties of C48N12azafullerene isomers

Surface Engineering of Graphene-Enzyme Nanocomposites for Miniaturized Biofuel Cell

Syntheses, Structures, and Bonding of Cp2M(ER)2Compounds (Cp = C5H5; M = Ti, Zr; E = Ga, In; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)

Synthetic and structural study on some new porphyrin or metalloporphyrin macrocycle-containing model complexes for the active site of [FeFe]-hydrogenases

Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts

scientific article published on 16 March 2020

Tetra-silicene: A Semiconducting Allotrope of Silicene with Negative Poisson’s Ratios

article published in 2017

The 2(N+1)2 rule for spherical aromaticity: further validation

The dimensional and hydrogenating effect on the electronic properties of ZnSe nanomaterials: a computational investigation

The structure and stability of Si60 and Ge60 cages: a computational study

scientific article published in June 2003

Theoretical Insights into the Structures of Graphene Oxide and Its Chemical Conversions Between Graphene

article

Theoretical Studies on the Substitution Patterns in Heterofullerenes C70-xNxand C70-xBx(x= 2−10)

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

Theoretical design of novel trinuclear sandwich complexes with central M3 triangles (M = Ni, Pd, Pt).

scientific article published in March 2011

Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues

Theoretical studies on the smallest fullerene: from monomer to oligomers and solid States

scientific article published in February 2004

Thiol-maleimide poly(ethylene glycol) crosslinking of L-asparaginase subunits at recombinant cysteine residues introduced by mutagenesis

scientific article published on 27 July 2018

Ti-Substituted Boranes as Hydrogen Storage Materials: A Computational Quest for the Ideal Combination of Stable Electronic Structure and Optimal Hydrogen Uptake

scientific article published on 01 June 2009

To Achieve Stable Spherical Clusters: General Principles and Experimental Confirmations

scientific article published on 01 October 2006

To Be or Not to Be Protonated: Cyclo-N¯ in Crystal and Solvent

scientific article published on 13 December 2018

Toward enhanced activity of a graphitic carbon nitride-based electrocatalyst in oxygen reduction and hydrogen evolution reactions via atomic sulfur doping

True Nanocable Assemblies with Insulating BN Nanotube Sheaths and Conducting Cu Nanowire Cores

scientific article published on 01 February 2006

Tuning Electronic Properties of Germanane Layers by External Electric Field and Biaxial Tensile Strain: A Computational Study

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

article by Qihang Liu et al published 28 September 2012 in Journal of Physical Chemistry C

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

scientific article published in August 2014

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

scientific article published on 01 June 2013

Tuning spectral properties of fullerenes by substitutional doping

scholarly article in Physical Review B, vol. 69 no. 20, May 2004

Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nanoelectronic Properties

Two-Dimensional Y2C Electride: A Promising Anode Material for Na-Ion Batteries

Two-dimensional iron-phthalocyanine (Fe-Pc) monolayer as a promising single-atom-catalyst for oxygen reduction reaction: a computational study.

scientific article published on 22 June 2015

Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane

scientific article published on 15 April 2010

Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by Density Functional Theory Computations and Linear Free Energy Relationship Modeling

scientific article published on 11 September 2017

Versatile Electronic Properties of VSe2 Bulk, Few-Layers, Monolayer, Nanoribbons, and Nanotubes: A Computational Exploration

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

What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O) n (n = 1–10)

article by Fengyu Li et al published 27 July 2011 in Theoretical Chemistry Accounts

With the same Clar formulas, do the two-dimensional sandwich nanostructures X–Cr–X (X = C4H, NC3 and BC3) behave similarly?

article

XH/π (X = C, Si) Interactions in Graphene and Silicene: Weak in Strength, Strong in Tuning Band Structures

scientific article published on 31 December 2012

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