Yang Jinlong
#66,371
Most Influential Person Now
Chinese chemist
Yang Jinlong 's AcademicInfluence.com Rankings
Yang Jinlong chemistry Degrees
Chemistry
#1481
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#2208
Historical Rank
Organic Chemistry
#195
World Rank
#247
Historical Rank
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Chemistry
Yang Jinlong 's Degrees
- Bachelors Chemistry Peking University
- Masters Chemistry Peking University
- PhD Chemistry Peking University
Why Is Yang Jinlong Influential?
(Suggest an Edit or Addition)According to Wikipedia, Yang Jinlong is a Chinese chemist currently serving as vice president of the University of Science and Technology of China. Biography Yang was born in the town of Xuefu, Yandu District of Yancheng, Jiangsu in January 1966. In 1981 he entered Nanjing Normal University, where he graduated in 1985. From 1985 to 1991, he studied at the University of Science and Technology of China , where he earned his master's and Ph.D. degrees.
Yang Jinlong 's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Partially oxidized atomic cobalt layers for carbon dioxide electroreduction to liquid fuel (2016) (1290)
- Metallic few-layered VS2 ultrathin nanosheets: high two-dimensional conductivity for in-plane supercapacitors. (2011) (909)
- Regulation of Coordination Number over Single Co Sites: Triggering the Efficient Electroreduction of CO2. (2018) (726)
- Bottom-up precise synthesis of stable platinum dimers on graphene (2017) (581)
- Two-dimensional boron monolayer sheets. (2012) (581)
- Half-metallicity in edge-modified zigzag graphene nanoribbons. (2008) (555)
- Controlling the Kondo Effect of an Adsorbed Magnetic Ion Through Its Chemical Bonding (2005) (505)
- Identification of single-atom active sites in carbon-based cobalt catalysts during electrocatalytic hydrogen evolution (2018) (448)
- Giant Moisture Responsiveness of VS2 Ultrathin Nanosheets for Novel Touchless Positioning Interface (2012) (341)
- Low-temperature growth of graphene by chemical vapor deposition using solid and liquid carbon sources. (2011) (340)
- First-Principles Thermodynamics of Graphene Growth on Cu Surfaces (2011) (310)
- How graphene is cut upon oxidation? (2009) (301)
- Half-metallicity in MnPSe₃ exfoliated nanosheet with carrier doping. (2014) (299)
- Atomically dispersed iron hydroxide anchored on Pt for preferential oxidation of CO in H2 (2019) (288)
- Enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposite (2014) (274)
- Will zigzag graphene nanoribbon turn to half metal under electric field (2007) (268)
- Understanding of Strain Effects in the Electrochemical Reduction of CO2 : Using Pd Nanostructures as an Ideal Platform. (2017) (264)
- CrXTe3 (X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors (2014) (251)
- First principles design of spintronics materials (2016) (246)
- Dynamic oxygen adsorption on single-atomic Ruthenium catalyst with high performance for acidic oxygen evolution reaction (2019) (245)
- Conjugated Microporous Polymer Nanosheets for Overall Water Splitting Using Visible Light (2017) (241)
- Hydrogen-incorporated TiS2 ultrathin nanosheets with ultrahigh conductivity for stamp-transferrable electrodes. (2013) (234)
- Visualizing coherent intermolecular dipole–dipole coupling in real space (2016) (233)
- Obtaining two-dimensional electron gas in free space without resorting to electron doping: an electride based design. (2014) (230)
- Generation of molecular hot electroluminescence by resonant nanocavity plasmons (2010) (222)
- Atomic-Level Insight into Optimizing the Hydrogen Evolution Pathway over a Co1 -N4 Single-Site Photocatalyst. (2017) (221)
- Graphene nanoribbon as a negative differential resistance device (2009) (219)
- Achieving Remarkable Activity and Durability toward Oxygen Reduction Reaction Based on Ultrathin Rh-Doped Pt Nanowires. (2017) (216)
- Intrinsic Electric Fields in Two-dimensional Materials Boost the Solar-to-Hydrogen Efficiency for Photocatalytic Water Splitting. (2018) (216)
- Distinguishing adjacent molecules on a surface using plasmon-enhanced Raman scattering. (2015) (207)
- Electronic structures of SiC nanoribbons. (2008) (207)
- Silicene as a highly sensitive molecule sensor for NH3, NO and NO2. (2014) (205)
- Defects in Phosphorene (2014) (202)
- Highly Efficient Photocatalytic Water Splitting over Edge-Modified Phosphorene Nanoribbons. (2017) (197)
- Wet Electrons at the H2O/TiO2(110) Surface (2005) (197)
- A first-principles study of gas adsorption on germanene. (2014) (192)
- Bipolar magnetic semiconductors: a new class of spintronics materials. (2012) (188)
- Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping. (2011) (185)
- Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia (2019) (184)
- A Theoretical Study of Single-Atom Catalysis of CO Oxidation Using Au Embedded 2D h-BN Monolayer: A CO-Promoted O2 Activation (2014) (181)
- Role of point defects on the reactivity of reconstructed anatase titanium dioxide (001) surface (2013) (178)
- Material Design for Photocatalytic Water Splitting from a Theoretical Perspective (2018) (175)
- The electronic structure of oxygen atom vacancy and hydroxyl impurity defects on titanium dioxide (110) surface. (2009) (174)
- Proposed photosynthesis method for producing hydrogen from dissociated water molecules using incident near-infrared light. (2014) (170)
- Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study (2012) (170)
- Structural isomserism in gold nanoparticles revealed by X-ray crystallography (2015) (170)
- One-dimensional transition metal-benzene sandwich polymers: possible ideal conductors for spin transport. (2005) (169)
- Strain effect on electronic structures of graphene nanoribbons: A first-principles study. (2008) (168)
- Stable Metallic 1T‐WS2 Nanoribbons Intercalated with Ammonia Ions: The Correlation between Structure and Electrical/Optical Properties (2015) (167)
- Room-Temperature Ferromagnetism in Two-Dimensional Fe2Si Nanosheet with Enhanced Spin-Polarization Ratio. (2017) (164)
- First-principles study of small-radius single-walled BN nanotubes (2003) (163)
- Superionic phase transition in silver chalcogenide nanocrystals realizing optimized thermoelectric performance. (2012) (162)
- Morphological evolution of Cu2O nanocrystals in an acid solution: stability of different crystal planes. (2011) (159)
- Mono-cadmium vs Mono-mercury Doping of Au25 Nanoclusters. (2015) (158)
- Mono-Mercury Doping of Au25 and the HOMO/LUMO Energies Evaluation Employing Differential Pulse Voltammetry. (2015) (156)
- Ultrafast Interfacial Proton-Coupled Electron Transfer (2006) (154)
- Edge-Modified Phosphorene Nanoflake Heterojunctions as Highly Efficient Solar Cells. (2016) (154)
- Sub-nanometre control of the coherent interaction between a single molecule and a plasmonic nanocavity (2017) (148)
- Piezoelectricity in ZnO nanowires: A first-principles study (2006) (148)
- Effects of stacking order, layer number and external electric field on electronic structures of few-layer C2N-h2D. (2015) (147)
- High thermoelectric and reversible p-n-p conduction type switching integrated in dimetal chalcogenide. (2012) (146)
- CO2 Capture on h-BN Sheet with High Selectivity Controlled by External Electric Field (2015) (145)
- Site-specific photocatalytic splitting of methanol on TiO2(110) (2010) (143)
- Molecular oxygen adsorption behaviors on the rutile TiO2(110)-1×1 surface: an in situ study with low-temperature scanning tunneling microscopy. (2011) (141)
- Observation of photocatalytic dissociation of water on terminal Ti sites of TiO2(110)-1 × 1 surface. (2012) (139)
- Adding two active silver atoms on Au₂₅ nanoparticle. (2015) (139)
- A First-Principles Study on Electron Donor and Acceptor Molecules Adsorbed on Phosphorene (2015) (138)
- Adsorption energies of molecular oxygen on Au clusters. (2004) (137)
- Crystal-plane-controlled surface restructuring and catalytic performance of oxide nanocrystals. (2011) (133)
- Rational Design of Cathode Structure for High Rate Performance Lithium-Sulfur Batteries. (2015) (132)
- Hydrogen-incorporation stabilization of metallic VO2(R) phase to room temperature, displaying promising low-temperature thermoelectric effect. (2011) (128)
- Unconventional p-d Hybridization Interaction in PtGa Ultrathin Nanowires Boosts Oxygen Reduction Electrocatalysis. (2019) (127)
- Half-metallicity in hybrid BCN nanoribbons. (2008) (126)
- Mechanism for negative differential resistance in molecular electronic devices: local orbital symmetry matching. (2007) (123)
- Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes. (2012) (119)
- Semihydrogenated BN Sheet: A Promising Visible-light Driven Photocatalyst for Water Splitting (2013) (119)
- Negative differential-resistance device involving two C60 molecules (2000) (118)
- One-Nanometer-Thick PtNiRh Trimetallic Nanowires with Enhanced Oxygen Reduction Electrocatalysis in Acid Media: Integrating Multiple Advantages into One Catalyst. (2018) (117)
- Porous silicene as a hydrogen purification membrane. (2013) (117)
- Single C59N molecule as a molecular rectifier. (2005) (113)
- Electron-phonon coupling in a boron-doped diamond superconductor (2004) (112)
- A Simple Molecular Design Strategy for Two-Dimensional Covalent Organic Framework capable of Visible-Light-Driven Water Splitting. (2020) (111)
- The superatom states of fullerenes and their hybridization into the nearly free electron bands of fullerites. (2009) (111)
- Electronic Structure Engineering via On-Plane Chemical Functionalization: A Comparison Study on Two-Dimensional Polysilane and Graphane (2009) (110)
- "Narrow" graphene nanoribbons made easier by partial hydrogenation. (2009) (110)
- Electronic Structures and Magnetic Properties of GaN Sheets and Nanoribbons (2010) (108)
- δ-Phosphorene: a two dimensional material with a highly negative Poisson's ratio. (2016) (107)
- New insight into the electronic shell of Au(38)(SR)(24): a superatomic molecule. (2013) (106)
- Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone−Wales Defects (2007) (106)
- Two-dimensional van der Waals heterojunctions for functional materials and devices (2017) (105)
- Band-gap scaling of graphene nanohole superlattices (2009) (102)
- Theoretical study of small two-dimensional gold clusters (2003) (101)
- Single layer of MX₃ (M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics. (2015) (101)
- The g-C3 N4 /C2 N Nanocomposite: A g-C3 N4 -Based Water-Splitting Photocatalyst with Enhanced Energy Efficiency. (2016) (100)
- Why the Band Gap of Graphene Is Tunable on Hexagonal Boron Nitride (2012) (98)
- Direct hydrothermal synthesis of monoclinic VO2(M) single-domain nanorods on large scale displaying magnetocaloric effect (2011) (98)
- Single-molecule chemistry of metal phthalocyanine on noble metal surfaces. (2010) (98)
- Two-Dimensional Phosphorus Porous Polymorphs with Tunable Band Gaps. (2016) (97)
- Azide Passivation of Black Phosphorus Nanosheets: Covalent Functionalization Affords Ambient Stability Enhancement. (2018) (96)
- Synthetic paramontroseite VO2 with good aqueous lithium-ion battery performance. (2008) (95)
- Superatom networks in thiolate-protected gold nanoparticles. (2013) (94)
- Half-Metallicity in Hybrid Graphene/Boron Nitride Nanoribbons with Dihydrogenated Edges (2011) (94)
- Half-metallicity in organic single porous sheets. (2012) (94)
- Sub-nanometre resolution in single-molecule photoluminescence imaging (2020) (91)
- Chiral selective tunneling induced negative differential resistance in zigzag graphene nanoribbon: A theoretical study (2008) (91)
- Hexagonal Cu2SnS3 with metallic character: Another category of conducting sulfides (2007) (90)
- Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite. (2013) (90)
- Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures. (2013) (89)
- Helium separation via porous silicene based ultimate membrane. (2013) (88)
- Band Structure Tuning of TiO2 for Enhanced Photoelectrochemical Water Splitting (2014) (87)
- Highly confined water: two-dimensional ice, amorphous ice, and clathrate hydrates. (2014) (87)
- From VO2 (B) to VO2 (A) nanobelts: first hydrothermal transformation, spectroscopic study and first principles calculation. (2011) (87)
- Icosahedral B12-containing core-shell structures of B80. (2010) (86)
- Effects of interlayer coupling and electric fields on the electronic structures of graphene and MoS2 heterobilayers (2016) (85)
- Structure of Graphene Oxide: Thermodynamics versus Kinetics (2011) (85)
- Direct writing of electronic devices on graphene oxide by catalytic scanning probe lithography (2012) (85)
- Mn2C monolayer: a 2D antiferromagnetic metal with high Néel temperature and large spin-orbit coupling. (2016) (85)
- Oxidation states of graphene: insights from computational spectroscopy. (2009) (84)
- Oxidation of a two-dimensional hexagonal boron nitride monolayer: a first-principles study. (2012) (84)
- Shape evolution of new-phased lepidocrocite VOOH from single-shelled to double-shelled hollow nanospheres on the basis of programmed reaction-temperature strategy. (2009) (84)
- Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes. (2004) (83)
- Electronic, Mechanical, and Piezoelectric Properties of ZnO Nanowires (2005) (83)
- First-principles study of two-dimensional van der Waals heterojunctions (2015) (82)
- Molecular-Level Insight into How Hydroxyl Groups Boost Catalytic Activity in CO2 Hydrogenation into Methanol (2018) (82)
- Direct Z-Scheme Water Splitting Photocatalyst Based on Two-Dimensional Van Der Waals Heterostructures. (2018) (81)
- AlxC Monolayer Sheets: Two-Dimensional Networks with Planar Tetracoordinate Carbon and Potential Applications as Donor Materials in Solar Cell. (2014) (80)
- Crystal and Solution Photoluminescence of MAg24(SR)18 (M = Ag/Pd/Pt/Au) Nanoclusters and Some Implications for the Photoluminescence Mechanisms (2017) (80)
- Activating Edge Sites on Pd Catalysts for Selective Hydrogenation of Acetylene via Selective Ga2O3 Decoration (2016) (79)
- Shape-Dependent Reducibility of Cuprous Oxide Nanocrystals (2010) (77)
- Theoretical study of the molecular and electronic structure of methanol on a TiO2(110) surface (2009) (77)
- Ultrahigh Infrared Photoresponse from Core–Shell Single‐Domain‐VO2/V2O5 Heterostructure in Nanobeam (2014) (77)
- Electrically driven single-photon emission from an isolated single molecule (2017) (76)
- Room-temperature half-metallicity in La(Mn,Zn)AsO alloy via element substitutions. (2014) (75)
- Electronic and magnetic properties of V-doped anatase TiO2 from first principles (2006) (74)
- Electronic Structures of Hybrid Graphene/Phosphorene Nanocomposite (2014) (74)
- Design and control of electron transport properties of single molecules (2009) (73)
- Unusual Metallic Microporous Boron Nitride Networks (2013) (72)
- Communication: Coalescence of carbon atoms on Cu (111) surface: Emergence of a stable bridging-metal structure motif. (2010) (72)
- Electronic and Magnetic Properties of Metal Phthalocyanines on Au(111) Surface: A First-Principles Study (2008) (71)
- Deformation-induced site selectivity for hydrogen adsorption on boron nitride nanotubes (2004) (71)
- What are the adsorption sites for CO on the reduced TiO2(110)-1 x 1 surface? (2009) (71)
- Theoretical study of nitric oxide adsorption on Au clusters. (2004) (70)
- Bimetal Doping in Nanoclusters: Synergistic or Counteractive? (2016) (70)
- Blockage of ultrafast and directional diffusion of Li atoms on phosphorene with intrinsic defects. (2016) (70)
- Communication: new insight into electronic shells of metal clusters: analogues of simple molecules. (2012) (69)
- Porous Boron Nitride with Tunable Pore Size. (2014) (68)
- Highly active and durable electrocatalytic water oxidation by a NiB0.45/NiOx core-shell heterostructured nanoparticulate film (2017) (66)
- Two-dimensional van der Waals nanocomposites as Z-scheme type photocatalysts for hydrogen production from overall water splitting (2016) (66)
- Nonclassical Behavior in the Capacitance of a Nanojunction (2001) (66)
- Lattice mismatch induced nonlinear growth of graphene. (2012) (65)
- Is mayenite without clathrated oxygen an inorganic electride? (2004) (65)
- Visually constructing the chemical structure of a single molecule by scanning Raman picoscopy (2019) (64)
- Bipolar magnetic materials for electrical manipulation of spin-polarization orientation. (2013) (64)
- First-Principles Study of Hybrid Graphene and MoS$_2$ Nanocomposites (2014) (64)
- Electronic and magnetic structure of infinite-layer NdNiO2: trace of antiferromagnetic metal (2019) (63)
- Quasi Pd1Ni single-atom surface alloy catalyst enables hydrogenation of nitriles to secondary amines (2019) (63)
- Exploration of Structures of Two-Dimensional Boron-Silicon Compounds with sp(2) Silicon. (2013) (63)
- Large-scale synthesis of titanate and anatase tubular hierarchitectures. (2007) (61)
- BP5 monolayer with multiferroicity and negative Poisson’s ratio: a prediction by global optimization method (2017) (61)
- Ambient rutile VO2(R) hollow hierarchitectures with rich grain boundaries from new-state nsutite-type VO2, displaying enhanced hydrogen adsorption behavior. (2012) (61)
- Formation energies of topological defects in carbon nanotubes (2000) (61)
- Direct observation of single-molecule hydrogen-bond dynamics with single-bond resolution (2018) (61)
- Atomic-level construction of tensile strained PdFe alloy surface toward highly efficient oxygen reduction electrocatalysis. (2020) (61)
- Ferroelectric hexagonal and rhombic monolayer ice phases (2014) (60)
- Graphene Thickness Control via Gas-Phase Dynamics in Chemical Vapor Deposition (2012) (60)
- Defects-enhanced dissociation of H2 on boron nitride nanotubes. (2006) (60)
- Are fluorinated boron nitride nanotubes n-type semiconductors? (2005) (60)
- Ordered Semiconducting Nitrogen-Graphene Alloys (2011) (59)
- Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance. (2012) (59)
- Na‐Mn‐O Nanocrystals as a High Capacity and Long Life Anode Material for Li‐Ion Batteries (2017) (58)
- Magnetism in Graphene Systems (2008) (58)
- Kernel Tuning and Nonuniform Influence on Optical and Electrochemical Gaps of Bimetal Nanoclusters. (2018) (58)
- Funnel hopping: Searching the cluster potential energy surface over the funnels. (2009) (58)
- Hydroxyls-induced oxygen activation on inert Au nanoparticles for low-temperature CO oxidation (2011) (58)
- Carbon dimers as the dominant feeding species in epitaxial growth and morphological phase transition of graphene on different Cu substrates. (2015) (57)
- High-performance Zn battery with transition metal ions co-regulated electrolytic MnO2 (2021) (57)
- Structures and magnetism of mono-palladium and mono-platinum doped Au25(PET)18 nanoclusters. (2016) (57)
- Transition metal atom embedded graphene for capturing CO: A first-principles study (2014) (57)
- Spontaneous chiral resolution in supramolecular assembly of 2,4,6-tris(2-pyridyl)-1,3,5-triazine on Au(111). (2009) (56)
- A first-principles prediction of two-dimensional superconductivity in pristine B₂C single layers. (2012) (56)
- First principles nuclear magnetic resonance signatures of graphene oxide. (2010) (56)
- Orientational configurations of the C 60 molecules in the (2×2) superlattice on a solid C 60 (111) surface at low temperature (2001) (55)
- Realizing Two-Dimensional Magnetic Semiconductors with Enhanced Curie Temperature by Antiaromatic Ring Based Organometallic Frameworks. (2019) (55)
- Systematic Synthesis of Tellurium Nanostructures and Their Optical Properties: From Nanoparticles to Nanorods, Nanowires, and Nanotubes (2016) (54)
- 2D Heterostructured Nanofluidic Channels for Enhanced Desalination Performance of Graphene Oxide Membranes. (2021) (53)
- Single-layer cadmium chalcogenides: promising visible-light driven photocatalysts for water splitting. (2016) (53)
- Direct confined-space combustion forming monoclinic vanadium dioxides. (2010) (53)
- Hydrogenated bilayer wurtzite SiC nanofilms: a two-dimensional bipolar magnetic semiconductor material. (2012) (53)
- Two-dimensional multilayer M2CO2 (M = Sc, Zr, Hf) as photocatalysts for hydrogen production from water splitting: a first principles study (2017) (53)
- Identifying Hydroxyls on the TiO2 (110)−1 × 1 Surface with Scanning Tunneling Microscopy (2009) (53)
- Diamondization of chemically functionalized graphene and graphene-BN bilayers. (2012) (52)
- Active hydrogen species on TiO2 for photocatalytic H2 production. (2014) (51)
- Single-electron tunneling spectroscopy of single C60 in double-barrier tunnel junction. (2006) (51)
- Intrinsic Quantum Anomalous Hall Effect with In-Plane Magnetization: Searching Rule and Material Prediction. (2018) (51)
- CO 2 dissociation activated through electron attachment on the reduced rutile TiO 2 (110)-1×1 surface (2011) (51)
- Structure sensitivity of low-temperature NO decomposition on Au surfaces (2013) (50)
- Nonequilibrium electronic transport of 4,4'-bipyridine molecular junction. (2005) (49)
- Dominant Kinetic Pathways of Graphene Growth in Chemical Vapor Deposition: The Role of Hydrogen (2017) (49)
- Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes (2004) (49)
- Unveiling metal-cage hybrid states in a single endohedral metallofullerene. (2003) (48)
- Quasi chiral phase separation in a two-dimensional orientationally disordered system: 6-nitrospiropyran on Au(111). (2007) (48)
- A first-principles study of NO adsorption and oxidation on Au(111) surface. (2008) (48)
- Highly-efficient heterojunction solar cells based on two-dimensional tellurene and transition metal dichalcogenides (2019) (47)
- Prediction for room-temperature half-metallic ferromagnetism in the half-fluorinated single layers of BN and ZnO (2010) (47)
- Evidence of van Hove singularities in ordered grain boundaries of graphene. (2014) (47)
- On the electronic structures and electron affinities of the m-benzoquinone (BQ) diradical and the o-, p-BQ molecules: a synergetic photoelectron spectroscopic and theoretical study. (2011) (47)
- Highly selective adsorption of methanol in carbon nanotubes immersed in methanol-water solution. (2012) (46)
- ψ-Phosphorene: a new allotrope of phosphorene. (2017) (46)
- What can a scanning tunneling microscope image do for the insulating alkanethiol molecules on Au(111) substrates (2002) (45)
- Determining structural and chemical heterogeneities of surface species at the single-bond limit (2021) (45)
- Copper nanocrystal plane effect on stereoselectivity of catalytic deoxygenation of aromatic epoxides. (2015) (45)
- Environmentally friendly gamma-MnO2 hexagon-based nanoarchitectures: structural understanding and their energy-saving applications. (2009) (45)
- Low-temperature orientationally ordered structures of two-dimensional C60. (2003) (45)
- Formation and diffusion of oxygen-vacancy pairs on TiO2(110)-(1x1). (2008) (45)
- Ultrafast Solid-State Transformation Pathway from New-Phased Goethite VOOH to Paramontroseite VO2 to Rutile VO2(R) (2011) (44)
- Half-Metallicity in One-Dimensional Metal Trihydride Molecular Nanowires. (2017) (44)
- Modulating oxygen coverage of Ti3C2Tx MXenes to boost catalytic activity for HCOOH dehydrogenation (2020) (44)
- Diamond as an inert substrate of graphene. (2013) (44)
- Surface Landau levels and spin states in bismuth (111) ultrathin films (2016) (44)
- Fcc versus Non-fcc Structural Isomerism of Gold Nanoparticles with Kernel Atom Packing Dependent Photoluminescence. (2019) (43)
- Excited states of the 3d transition metal monoxides (2003) (43)
- Nearly free electron superatom states of carbon and boron nitride nanotubes. (2010) (43)
- Gold atom-decorated CoSe2 nanobelts with engineered active sites for enhanced oxygen evolution (2017) (42)
- Direct visualization of straw cell walls by AFM. (2004) (42)
- Erratum: Structural isomerism in gold nanoparticles revealed by X-ray crystallography (2015) (42)
- Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic-Liquid Gating. (2018) (42)
- Switching mechanism of photochromic diarylethene derivatives molecular junctions. (2007) (42)
- Theoretical study of alkali-atom insertion into small-radius carbon nanotubes to form single-atom chains (2001) (42)
- Electronic Stability of Phosphine-Protected Au20 Nanocluster: Superatomic Bonding (2013) (42)
- Magnetic states of zigzag graphene nanoribbons from first principles (2009) (42)
- Average Density of States in Disordered Graphene Systems (2007) (41)
- Half-Metallic Dirac Point in B-Edge Hydrogenated BN Nanoribbons (2011) (40)
- Graphene Nanoribbons: Geometric, Electronic, and Magnetic Properties (2011) (40)
- A Silver Nanocluster Containing Interstitial Sulfur and Unprecedented Chemical Bonds. (2018) (40)
- Two-Dimensional Stoichiometric Boron Oxides as a Versatile Platform for Electronic Structure Engineering. (2017) (40)
- Structural selection of graphene supramolecular assembly oriented by molecular conformation and alkyl chain (2008) (39)
- A many-body GW + BSE investigation of electronic and optical properties of C2N (2016) (39)
- Bilayer Graphene Growth via a Penetration Mechanism (2014) (39)
- Ferrimagnetism in zigzag graphene nanoribbons induced by main-group adatoms (2010) (39)
- Kondo effect in single cobalt phthalocyanine molecules adsorbed on Au(111) monoatomic steps. (2008) (38)
- Efficient organometallic spin filter based on Europium-cyclooctatetraene wire (2009) (38)
- Construction of direct Z‐Scheme photocatalysts for overall water splitting using two‐dimensional van der waals heterojunctions of metal dichalcogenides (2018) (38)
- A Descriptor-Based Design Principle for Two-Dimensional Single-Atom Catalysts: Carbon Dioxide Electroreduction. (2020) (38)
- Synthetic haggite V(4)O(6)(OH)(4) nanobelts: oxyhydroxide as a new catalog of smart electrical switch materials. (2009) (37)
- Geometric and electronic structure of a C60 monolayer on Ag(100) (2007) (37)
- Calculated polarizabilities of small Si clusters (2000) (37)
- Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes. (2011) (37)
- Electron-induced ferromagnetic ordering of Co-doped ZnO (2007) (36)
- Structural and electronic properties of OsB2 : A hard metallic material (2006) (36)
- Global minimum structures of morse clusters as a function of the range of the potential: 81<or=N<or=160. (2007) (36)
- Effects Due to Interadsorbate Interactions on the Dipeptide/TiO2 Surface Binding Mechanism Investigated by Molecular Dynamics Simulations (2007) (36)
- Oxygen Vacancy-Controlled Reactivity of Hydroxyls on an FeO(111) Monolayer Film (2011) (35)
- Electrically Driven Single-Photon Superradiance from Molecular Chains in a Plasmonic Nanocavity. (2019) (35)
- Superatom-atom super-bonding in metallic clusters: a new look to the mystery of an Au20 pyramid. (2014) (35)
- A class of Pb-free double perovskite halide semiconductors with intrinsic ferromagnetism, large spin splitting and high Curie temperature (2018) (35)
- Linear Band-Gap Modulation of Graphane Nanoribbons under Uniaxial Elastic Strain: A Density Functional Theory Study (2012) (35)
- Comparative Study on Electronic Structures of Sc and Ti Contacts with Monolayer and Multilayer MoS2. (2015) (34)
- Highly efficient photothermal effect by atomic-thickness confinement in two-dimensional ZrNCl nanosheets. (2015) (34)
- A high performance catalyst for methane conversion to methanol: graphene supported single atom Co. (2018) (34)
- Energy level realignment in weakly interacting donor-acceptor binary molecular networks. (2014) (34)
- Penta-Pt2N4: an ideal two-dimensional material for nanoelectronics. (2018) (34)
- Electronic Structure of Large-Scale Graphene Nanoflakes (2014) (34)
- Structural, electrical, and photoconductive properties of individual single-crystalline tellurium nanotubes synthesized by a chemical route: doping effects on electrical structure. (2008) (33)
- A density functional study on cationic Au(n)Cu(m)+ clusters and their monocarbonyls. (2009) (33)
- Interplay between hydrogen bonding and electron solvation on hydrated TiO2(110) (2006) (33)
- Understanding Single-Atom Catalysis in View of Theory (2021) (33)
- Adsorption of CO on Rutile TiO2 (110)-1 × 1 Surface with Preadsorbed O Adatoms (2010) (33)
- Role of Surface Stress on the Reactivity of Anatase TiO2(001). (2017) (33)
- Electronic structure of bilayer graphene: A real-space Green's function study (2006) (32)
- Modeling STM images in graphene using the effective-mass approximation (2006) (32)
- Isolated Pd atom anchoring endows cobalt diselenides with regulated water-reduction kinetics for alkaline hydrogen evolution (2021) (32)
- Scanning tunneling spectroscopy of individual C60 molecules adsorbed on Si(111)-7×7 surface (1999) (31)
- Quantum molecular dynamics study of water on TiO2(110) surface. (2008) (31)
- Effects of intramolecular hydrogen bonding on the ionization energies of proline. (2006) (31)
- Single- and few-layer BiOI as promising photocatalysts for solar water splitting (2017) (31)
- Tunable Electronic and Magnetic Properties of Graphene Flake-Doped Boron Nitride Nanotubes (2014) (31)
- Low‐dimensional half‐metallic materials: theoretical simulations and design (2017) (30)
- First Principles Study on the Geometric and Electronic Structures of the FeO/Pt(111) Surface (2009) (30)
- Electronic excitation of polyfluorenes: a theoretical study. (2006) (30)
- Organometallic Hexahapto-Functionalized Graphene: Band Gap Engineering with Minute Distortion to the Planar Structure (2013) (30)
- Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells. (2020) (30)
- Electronic structures of defective boron nitride nanotubes under transverse electric fields (2008) (30)
- Coherent transport through spin-crossover magnet Fe2 complexes. (2016) (30)
- Inorganic electride: theoretical study on structural and electronic properties. (2003) (29)
- Electronic structure of atomic Ti chains on semiconducting graphene nanoribbons: a first-principles study. (2007) (29)
- Room‐Temperature Ferromagnetic Silver Vanadium Oxide (Ag1.2V3O8): A Magnetic Semiconductor Nanoring Structure (2010) (29)
- Geometric and electronic structures of metal-substitutional fullerene C59Sm and metal-exohedral fullerenes C60Sm. (2006) (29)
- High-performance photocatalytic nonoxidative conversion of methane to ethane and hydrogen by heteroatoms-engineered TiO2 (2022) (28)
- Transition-Metal Diboride: A New Family of Two-Dimensional Materials Designed for Selective CO2 Electroreduction (2019) (28)
- Diffusion and desorption of oxygen atoms on graphene (2013) (28)
- In-situ activated polycation as a multifunctional additive for Li-S batteries (2016) (28)
- From isosuperatoms to isosupermolecules: new concepts in cluster science. (2016) (28)
- Negative differential resistance devices by using N-doped graphene nanoribbons. (2014) (28)
- Double aromaticity in transition metal centered double-ring boron clusters M@B2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8). (2014) (28)
- Theoretical study of molecular nitrogen adsorption on Au clusters (2005) (28)
- Single Pd atom and Pd dimer embedded graphene catalyzed formic acid dehydrogenation: A first-principles study (2018) (27)
- Effects of discrete energy levels on single-electron tunneling in coupled metal particles (2003) (27)
- Synthesis, growth mechanism, and work function at highly oriented {001} surfaces of bismuth sulfide microbelts (2007) (27)
- Toward Room-Temperature Magnetic Semiconductors in Two-Dimensional Ferrimagnetic Organometallic Lattices. (2019) (27)
- Reversible transition between thermodynamically stable phases with low density of oxygen vacancies on the SrTiO3(110) surface. (2011) (27)
- A cycloparaphenylene nanoring with graphenic hexabenzocoronene sidewalls. (2016) (27)
- SiN-SiC nanofilm: A nano-functional ceramic with bipolar magnetic semiconducting character (2014) (27)
- In-Situ Generated High-Valent Iron Single-Atom Catalyst for Efficient Oxygen Evolution. (2021) (27)
- Rational Design of Two-dimensional Anode Materials: B2S as a Strained Graphene. (2018) (26)
- Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes. (2014) (26)
- Ab initio prediction of amorphous B84. (2010) (26)
- Geometric and Electronic Properties of Metallofullerene Fe@C60† (2006) (26)
- Tuning Magnetism in Transition-Metal-Doped 3C Silicon Carbide Polytype (2011) (26)
- Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system. (2014) (26)
- First-principles lattice dynamics of NaCo O 2 (2004) (26)
- HONPAS: A linear scaling open‐source solution for large system simulations (2015) (26)
- The Nanoparticle Size Effect in Graphene Cutting: A "Pac-Man" Mechanism. (2016) (26)
- Band structure engineering of anatase TiO2 by metal-assisted P-O coupling. (2014) (26)
- A First-Principles Study on the Structural and Electronic Properties of C36Molecules (2000) (26)
- Double-hole codoped huge-gap semiconductor ZrO2 for visible-light photocatalysis. (2016) (26)
- Atomically thin semiconducting penta-PdP2 and PdAs2 with ultrahigh carrier mobility (2018) (25)
- Structural Oscillation Revealed in Gold Nanoparticles. (2020) (25)
- More accurate depiction of adsorption energy on transition metals using work function as one additional descriptor. (2017) (25)
- Hybrid density-functional study of SF5CF3 (2002) (25)
- Light-Induced Type-II Band Inversion and Quantum Anomalous Hall State in Monolayer FeSe. (2018) (25)
- A first principles study on organic molecule encapsulated boron nitride nanotubes. (2008) (24)
- Environment-modulated Kondo phenomena in FePc/Au(111) adsorption systems (2016) (24)
- Size-dependent tunneling differential conductance spectra of crystalline Pd nanoparticles (2004) (24)
- C3N: a Two Dimensional Semiconductor Material with High stiffness,Superior Stability and Bending Poisson's Effect (2017) (24)
- A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: simultaneously suppressing electron–hole recombination and photocorrosion† (2021) (24)
- Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes. (2005) (24)
- An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices. (2020) (24)
- Electrical control of carriers' spin orientation in the FeVTiSi Heusler alloy† (2014) (23)
- Atomistic Simulations of Graphene Growth: From Kinetics to Mechanism. (2018) (23)
- Assembling and disassembling Ag clusters on Si(111)-(7×7) by vertical atomic manipulation. (2011) (23)
- Density Functional Study of Nonlinear Optical Properties of Grossly Warped Nanographene C80H30 (2014) (23)
- Disorder and suppression of quantum confinement effects in Pd nanoparticles. (2003) (23)
- Point defects in lines in single crystalline phosphorene: directional migration and tunable band gaps. (2016) (23)
- Ambipolar Half-Metallicity in One-Dimensional Metal–(1,2,4,5-Benzenetetramine) Coordination Polymers via Carrier Doping (2018) (23)
- Graphdiyne as Hydrogen Purification Membrane (2012) (23)
- Modified Morse potential for unification of the pair interactions. (2007) (23)
- Density functional theory study of Wn (n=2–4) clusters (2005) (22)
- Electron impact ionization of water-doped superfluid helium nanodroplets : Observation of He(H2O)+n clusters (2007) (22)
- Synthesis and Properties Evolution of a Family of Tiara-like Phenylethanethiolated Palladium Nanoclusters (2015) (22)
- Methanol-Selective Oxidation Pathways on Au Surfaces: A First-Principles Study (2014) (22)
- Electronic, Magnetic, and Transport Properties of Fe-COT Clusters: A Theoretical Study (2010) (22)
- STM tip-assisted single molecule chemistry. (2013) (22)
- Atomic-level insights into strain effect on p-nitrophenol reduction via Au@Pd core–shell nanocubes as an ideal platform (2020) (22)
- A theoretical study of spin-polarized transport properties of planar four-coordinate Fe complexes (2012) (22)
- Ferroelectricity in perovskites with s0 A-site cations: toward near-room-temperature multiferroics. (2010) (21)
- A Density Functional Study of the Nonlinear Optical Properties of Edge-Functionalized Nonplanar Nanographenes. (2015) (21)
- Anatase TiO2 codoping with sulfur and acceptor IIB metals for water splitting (2016) (21)
- Halogen modified two-dimensional covalent triazine frameworks as visible-light driven photocatalysts for overall water splitting (2020) (21)
- Tetrahedral Au17+: A Superatomic Molecule with a Au13 FCC Core (2015) (21)
- Highly entangled K0.5V2O5 superlong nanobelt membranes for flexible nonvolatile memory devices (2012) (21)
- Unveiling the full reaction path of the Suzuki–Miyaura cross-coupling in a single-molecule junction (2021) (21)
- Simulating periodic systems on quantum computer (2020) (21)
- Propene oxidation with the anionic cluster V(4)O(11) (-): selective epoxidation. (2009) (21)
- Me-graphene: a graphene allotrope with near zero Poisson's ratio, sizeable band gap, and high carrier mobility. (2020) (21)
- First principles study of fluorine substitution on two-dimensional germanane (2014) (21)
- Interfacial hydrogen-bonding dynamics in surface-facilitated dehydrogenation of water on TiO2(110). (2019) (21)
- Water Confined in Nanocapillaries: Two-Dimensional Bilayer Squarelike Ice and Associated Solid-Liquid-Solid Transition (2018) (21)
- Room-Temperature Ferromagnetism in Transition Metal Embedded Borophene Nanosheets. (2019) (20)
- A theoretical study of the Y4O cluster (2002) (20)
- Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: basis function fitting and integral screening. (2011) (20)
- Tuning Electronic Structure and Lattice Diffusion Barrier of Ternary Pt–In–Ni for Both Improved Activity and Stability Properties in Oxygen Reduction Electrocatalysis (2019) (20)
- [Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate nanocluster with high stability and visible photoactivity. (2017) (20)
- Tunable Rashba spin splitting in Janus transition-metal dichalcogenide monolayers via charge doping (2020) (20)
- Two-Dimensional Giant Tunable Rashba Semiconductors with Two-Atom-Thick Buckled Honeycomb Structure. (2020) (20)
- Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule (2009) (20)
- Oxygen adsorption on Zr(0001) surfaces : Density functional calculations and a multiple-layer adsorption model (2008) (20)
- A theoretical study of small copper oxide clusters: Cu2Ox (x = 1 - 4). (2004) (20)
- Probing intramolecular vibronic coupling through vibronic-state imaging (2021) (20)
- Structure dependent quantum confinement effect in hydrogen-terminated nanodiamond clusters (2010) (20)
- Conduction Mechanism of Aviram−Ratner Rectifiers with Single Pyridine−σ−C60 Oligomers (2006) (19)
- Unique interactions between diborane and pi orbitals: blue- or red-shifted hydrogen bonding? (2008) (19)
- Boron K4 crystal: a stable chiral three-dimensional sp(2) network. (2010) (19)
- Theoretical studies of neutral and cationic selenium clusters (2000) (19)
- Control of spin in a La(Mn,Zn)AsO alloy by carrier doping (2013) (19)
- Electron affinities and electronic structures of o-, m-, and p-hydroxyphenoxyl radicals: a combined low-temperature photoelectron spectroscopic and Ab initio calculation study. (2010) (19)
- Low-cost alternatives to the Bethe-Salpeter equation: Towards simple hybrid functionals for excitonic effects in solids (2020) (19)
- Two-Dimensional Multifunctional Metal-Organic Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity. (2020) (19)
- Surface and size effects on the charge state of NV center in nanodiamonds (2013) (19)
- Metal-Free Magnetism and Half-Metallicity of Carbon Nitride Nanotubes: A First-Principles Study (2014) (19)
- Linear scaling electronic structure calculations with numerical atomic basis set (2010) (19)
- A First Principles Study on the Dissociation and Rotation Processes of a Single O2 Molecule on the Pt(111) Surface (2011) (19)
- Room-temperature magnetism and tunable energy gaps in edge-passivated zigzag graphene quantum dots (2019) (19)
- Rectifying effect in polar conjugated molecular junctions: a first-principles study. (2009) (19)
- Is the kernel–staples match a key–lock match?† †Electronic supplementary information (ESI) available: CCDC 1587211. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc05019d (2018) (19)
- Nearly Free Electron State in Graphane Nanoribbon Superlattice (2010) (19)
- Proposal of a stable B3S nanosheet as an efficient hydrogen evolution catalyst (2019) (19)
- A new phase of the two-dimensional ReS2 sheet with tunable magnetism (2018) (18)
- Gold-Doping of Double-Crown Pd Nanoclusters. (2017) (18)
- Water on silicene: A hydrogen bond-autocatalyzed physisorption–chemisorption–dissociation transition (2017) (18)
- Strain-Stabilized Metastable Face-Centered Tetragonal Gold Overlayer for Efficient CO2 Electroreduction. (2021) (18)
- Thermal stabilities of the microhydrated zwitterionic glycine: a kinetics and dynamics study. (2009) (18)
- Implementation of exact exchange with numerical atomic orbitals. (2010) (18)
- Controlling Electronic States and Transport Properties at the Level of Single Molecules (2010) (18)
- QUASIPARTICLE ENERGIES IN CLUSTERS DETERMINED VIA TOTAL-ENERGY DIFFERENCES: APPLICATION TO C60 AND NA4 (1997) (18)
- Nano-scale displacement sensing based on van der Waals interactions. (2014) (18)
- Transport properties through diarylethene derivatives between carbon nanotube electrodes: A theoretical study (2009) (18)
- Interconvertible side-on- and end-on-bonded oxo-superoxo titanium ozonide complexes. (2007) (18)
- Two-dimensional silicon crystals with sizable band gaps and ultrahigh carrier mobility. (2018) (18)
- Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic-Liquid Gating (2018) (17)
- Chemical functionalization on planar polysilane and graphane (2009) (17)
- A theoretical study of the CuO3 species (2000) (17)
- Doping dependence of electronic structure of infinite-layer NdNiO2 (2020) (17)
- Assignment of photoelectron spectra of AuX2 (X=Cl, Br, and I) clusters (2003) (17)
- Computation-Guided Development of Platinum Alloy Catalyst for Carbon Monoxide Preferential Oxidation (2018) (17)
- Proximity Effect Induced Spin Injection in Phosphorene on Magnetic Insulator. (2017) (17)
- Two-dimensional interlocked pentagonal bilayer ice: how do water molecules form a hydrogen bonding network? (2016) (16)
- Electronic and optical properties of TiO2 nanotubes and arrays: a first-principles study. (2014) (16)
- Efficient Direct Band Gap Photovoltaic Material Predicted Via Doping Double Perovskites Cs2AgBiX6 (X = Cl, Br) (2021) (16)
- Influence of a dichlophenyl group on the geometric structure, electronic properties, and static linear polarizability of La@C 74 (2007) (16)
- A theoretical study of the linear OCuO species (1999) (16)
- Direct bandgap engineering with local biaxial strain in few-layer MoS2 bubbles (2020) (16)
- Detecting surface resonance states of Si ( 111 ) − 3 × 3 − Ag with a scanning tunneling microscope (2004) (16)
- Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation (2005) (16)
- Stable Heteropolyoxotitanate Nanocluster for Full Solar Spectrum Photocatalytic Hydrogen Evolution (2017) (16)
- Proposal of a general scheme to obtain room-temperature spin polarization in asymmetric antiferromagnetic semiconductors (2015) (16)
- Tunable Schottky and Ohmic contacts in graphene and tellurene van der Waals heterostructures. (2019) (16)
- Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram (2019) (16)
- Transport spin polarization of magnetic C28 molecular junctions (2012) (16)
- Single quintuple bond [PhCrCrPh] molecule as a possible molecular switch. (2006) (16)
- Atomistic Mechanisms of Nonlinear Graphene Growth on Ir Surface (2011) (16)
- Nonnuclear nearly free electron conduction channels induced by doping charge in nanotube-molecular sheet composites. (2014) (15)
- Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM study. (2016) (15)
- Distinct molecule adsorption behaviors on warped nanographene C80H30: A theoretical study (2016) (15)
- First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies. (2007) (15)
- Electronic transport in Z-junction carbon nanotubes. (2004) (15)
- Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field. (2008) (15)
- Kernel Homology in Gold Nanoclusters. (2018) (15)
- Linear-scaling density matrix perturbation treatment of electric fields in solids. (2006) (15)
- First-principles simulation of scanning tunneling microscopy images of individual molecules in alkanethiol self-assembled monolayers on Au(111) (2003) (15)
- Geometric and electronic properties of endohedral Si @ C74. (2006) (15)
- Machine Learning K-Means Clustering Algorithm for Interpolative Separable Density Fitting to Accelerate Hybrid Functional Calculations with Numerical Atomic Orbitals. (2020) (14)
- THEORETICAL STUDY ON INFRARED VIBRATIONAL SPECTRA OF BORIC-ACID IN GAS-PHASE USING DENSITY FUNCTIONAL METHODS (1999) (14)
- Linear scaling calculation of band edge states and doped semiconductors. (2006) (14)
- A Kinetic Pathway toward High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C5NCl5 Precursors. (2017) (14)
- The Contacts of the Monolayer Semiconductor C2N with 2D Metal Electrodes (2019) (14)
- Identifying atomic geometry and electronic structure of (2 x 3)-Sr/Si(100) surface and its initial oxidation. (2008) (14)
- Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals. (2020) (14)
- Electron-phonon interaction in a Ca2N monolayer: Intrinsic mobility of electrene (2018) (14)
- A single-molecule electrical approach for amino acid detection and chirality recognition (2021) (14)
- A first-principles study of the thermodynamic and electronic properties of Mg and MgH2 nanowires. (2016) (14)
- Efficient spin filter based on FeN4 complexes between carbon nanotube electrodes (2012) (14)
- First-principles study of electronic and magnetic properties of Co(n)Mn(m) and Co(n)V(m) (m + n < or = 6) clusters. (2008) (14)
- Equation-of-Motion Theory to Calculate Accurate Band Structures with a Quantum Computer. (2021) (14)
- Detecting a Molecule-Surface Hybrid State by an Fe-Coated Tip with a Non-s-Like Orbital (2008) (14)
- Geometrical, electronic, and magnetic properties of Na 0.5 CoO 2 from first principles (2004) (14)
- Realizing CsPbBr3 Light-Emitting Diode Arrays Based on PDMS Template Confined Solution Growth of Single-Crystalline Perovskite. (2020) (14)
- New phase hollandite-type VOOH quadrangular nanorods: a new smart electrical switch material. (2010) (14)
- Visualizing Elementary Reactions of Methanol by Electrons and Holes on TiO2(110) Surface (2018) (14)
- New insights into the stability and structural evolution of some gold nanoclusters. (2017) (13)
- Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study (2009) (13)
- Monoanion BH4(-) can stabilize zwitterionic glycine with dihydrogen bonds. (2009) (13)
- Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method (2005) (13)
- An investigation of electron momentum spectroscopy for ethane (1998) (13)
- Accelerating excitation energy computation in molecules and solids within linear response time-dependent density functional theory via interpolative separable density fitting decomposition. (2020) (13)
- Resonant dissociative electron attachments to cysteine and cystine. (2011) (13)
- First-principles study of MgB2 (0001) surfaces (2001) (13)
- Density-functional energetics and frontier orbitals analysis for the derivatives of the nonclassical four-membered ring fullerene C62 (2006) (13)
- Assignment of photoelectron spectra of AunO2- (n=2,4,6) clusters. (2004) (13)
- Conformational flexibility and its effect on the vibrationally resolved absorption and fluorescence spectra of oligofluorenes (2006) (13)
- Efficient interlayer charge release for high-performance layered thermoelectrics (2020) (13)
- Raman Detection of Bond Breaking and Making of a Chemisorbed Up-Standing Single Molecule at Single-Bond Level. (2021) (13)
- Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes (2011) (13)
- Electric-Field Tunable Magnetism in van der Waals Bilayers with A-Type Antiferromagnetic Order: Unipolar versus Bipolar Magnetic Semiconductor. (2021) (13)
- Multiarmed tubular selenium with potentially unique electrical properties: solution-phase synthesis and first-principles calculation. (2007) (13)
- Enhanced photoelectrochemical performance of anatase TiO2 for water splitting via surface codoping (2017) (13)
- Ultrathin Nanosheets: Giant Moisture Responsiveness of VS2 Ultrathin Nanosheets for Novel Touchless Positioning Interface (Adv. Mater. 15/2012) (2012) (12)
- Electronic and magnetic properties of CoPc and FePc molecules on graphene: the substrate, defect, and hydrogen adsorption effects. (2019) (12)
- Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces. (2009) (12)
- Simulation of inelastic electronic tunneling spectra of adsorbates from first principles. (2009) (12)
- Structural Evolution and Electronic Properties of VnC2(0/-) and VnC4(0/-) (n = 1-6) Clusters: Insights from Photoelectron Spectroscopy and Theoretical Calculations. (2016) (12)
- Important structural factors controlling the conductance of DNA pairs in molecular junctions (2010) (12)
- Formation of bilayer clathrate hydrates (2015) (12)
- STM studies of single molecules: molecular orbital aspects. (2011) (12)
- Thickness Dependent Magnetic Transition in Few Layer 1T Phase CrTe2. (2021) (12)
- A theoretical study of the NiO2 species (2003) (12)
- First-Principles Study of Molecular Clusters Formed by Nitric Acid and Ammonia. (2017) (12)
- First-principles calculations of the electronic and magnetic properties of Cs 2 Ag F 4 (2007) (11)
- Revealing Charge‐ and Temperature‐Dependent Movement Dynamics and Mechanism of Individual Molecular Machines (2019) (11)
- Single Mo1(W1, Re1) atoms anchored in pyrrolic-N3 doped graphene as efficient electrocatalysts for the nitrogen reduction reaction (2021) (11)
- Rocking-Chair Configuration in Ultrathin Lithium Vanadate-Graphene Hybrid Nanosheets for Electrical Modulation (2013) (11)
- Negative differential resistance in a hybrid silicon-molecular system: resonance between the intrinsic surface-states and the molecular orbital. (2012) (11)
- Observation of local electronic structures of adatom vacancies in Si(111)-(7×7) surface in real space (2007) (11)
- Driving Energies of Hydrogen Scrambling Motions in CH5+. (2007) (11)
- A first-principles potential energy surface and vibrational states for hydrogen on Cu(100). (2004) (11)
- Two-dimensional bipolar magnetic semiconductors with high Curie-temperature and electrically controllable spin polarization realized in exfoliated Cr(pyrazine)2 monolayers (2021) (11)
- Molecular molds for regularizing Kondo states at atom/metal interfaces (2020) (11)
- Erratum: Nonclassical Behavior in the Capacitance of a Nanojunction [Phys. Rev. Lett. 86, 5321 (2001)] (2001) (11)
- Bamboolike carbon nitride nanotubes (C9N5H3): Atomic-scale construction, synthesis and lithium battery applications (2007) (11)
- Are Azafullerene Encapsulated Single-Walled Carbon Nanotubes n-Type Semiconductors? (2011) (11)
- Accurate Determination of the Quasiparticle and Scaling Properties Surrounding the Quantum Critical Point of Disordered Three-Dimensional Dirac Semimetals. (2017) (11)
- Novel lattice-searching method for modeling the optimal strain-free close-packed isomers of clusters. (2007) (11)
- High-resolution scanning tunneling microscopy for molecules. (2004) (11)
- Improving the Activity of Electrocatalysts toward the Hydrogen Evolution Reaction, the Oxygen Evolution Reaction, and the Oxygen Reduction Reaction via Modification of Metal and Ligand of Conductive Two-Dimensional Metal-Organic Frameworks. (2021) (11)
- Theoretical investigation of gold based model catalysts (2015) (10)
- Linear scaling calculation of maximally localized Wannier functions with atomic basis set. (2006) (10)
- Single-stranded DNA adsorption on chiral molecule coated Au surface: a molecular dynamics study. (2010) (10)
- The Synthesis of Chiral Ag4Pd2(SR)8 by Nonreplaced Galvanic Reaction (2019) (10)
- High-Throughput Screening of Rattling-Induced Ultralow Lattice Thermal Conductivity in Semiconductors. (2022) (10)
- Electronic transport properties of Pd-H junctions between two PdHx (x=0,0.25,0.5,0.75,1) electrodes : A nonequilibrium Green's function study (2005) (10)
- Spin-Crossover and Coherent Transport Behaviors of a Six-Coordinate Iron(II) Complex with a N4O2 Donor Set (2019) (10)
- Electronic transport property of 4,4′-bipyridine molecular junction (2005) (10)
- Spin-Orbit Coupling in 2D Semiconductors: A Theoretical Perspective. (2021) (10)
- Nano-scale polar-nonpolar oxide heterostructures for photocatalysis. (2016) (10)
- Ab initio photoionization dynamics of β-alanine (2007) (10)
- Orbital-selective single molecule rectifier on graphene-covered Ru(0001) surface (2013) (10)
- Pressure-induced organic topological nodal-line semimetal in the three-dimensional molecular crystal Pd(dddt)2 (2018) (10)
- Low-Rank Approximations Accelerated Plane-Wave Hybrid Functional Calculations with k-Point Sampling. (2021) (10)
- The roles of buckled geometry and water environment in the excitonic properties of graphitic C3N4. (2018) (10)
- Tunable Rashba Spin Splitting in Two-Dimensional Polar Perovskites. (2021) (10)
- Spin unrestricted linear scaling electronic structure theory (2005) (10)
- Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption. (2017) (10)
- Steric Hindrance Effect in High-Temperature Reactions (2020) (10)
- Understanding the concept of randomness in inelastic electron tunneling excitations. (2010) (9)
- Edge Effects on the Electronic Structures of Chemically Modified Armchair Graphene Nanoribbons (2007) (9)
- Reply to "Comment on 'two-dimensional boron monolayer sheets'". (2013) (9)
- Porous germanene as a highly efficient gas separation membrane. (2017) (9)
- First-Principles Study on Layered C2N-Metal Interfaces. (2018) (9)
- Hybrid density-functional study ofSi13clusters (2000) (9)
- Ion Conductivity Enhancement in Anti‐Spinel Li3OBr with Intrinsic Vacancies (2018) (9)
- High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight. (2020) (9)
- Interactions in different domains of truxenone supramolecular assembly on Au(111). (2012) (9)
- Single Pt atoms supported on oxidized graphene as a promising catalyst for hydrolysis of ammonia borane (2018) (9)
- Density functional study on mechanism of CO oxidation with activated water on O/Au (111) surface (2009) (9)
- A computational infrared spectroscopic study of graphene oxide. (2013) (9)
- A Silver Nanocluster Containing Interstitial Sulfur and Unprecedented Chemical Bonds (2018) (8)
- Significantly Enhanced Charge Separation in Rippled Monolayer Graphitic C3N4 (2019) (8)
- Carrier-tunable magnetism of graphene with single-atom vacancy (2013) (8)
- Interpolative Separable Density Fitting Decomposition for Accelerating Hartree-Fock Exchange Calculations Within Numerical Atomic Orbitals. (2020) (8)
- Single-molecule field effect and conductance switching driven by electric field and proton transfer (2022) (8)
- Tunable n-type and p-type doping of two-dimensional layered PdSe2via organic molecular adsorption. (2020) (8)
- On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switch. (2017) (8)
- A hard metallic material: Osmium Diboride (2005) (8)
- Spatial and thickness dependence of coupling interaction of surface states and influence on transport and optical properties of few-layer Bi2Se3 (2017) (8)
- Theoretical study of the stepwise protonation of the dioxo manganese(V) porphyrin. (2008) (8)
- Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set. (2021) (8)
- Manipulation of spin and magnetic anisotropy in bilayer magnetic molecular junctions. (2018) (8)
- Nitrogen-inserted nickel nanosheets with controlled orbital hybridization and strain fields for boosted hydrogen oxidation in alkaline electrolytes (2022) (8)
- Enhanced Curie Temperature of Two-Dimensional Cr(II) Aromatic Heterocyclic Metal-Organic Framework Magnets via Strengthened Orbital Hybridization. (2022) (8)
- Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy (2010) (8)
- The stabilization of the rocksalt structured tantalum nitride (2017) (7)
- Propene oxidation on V4O11- cluster: reaction dynamics to acrolein. (2010) (7)
- Quantum algorithms for electronic structures: basis sets and boundary conditions. (2022) (7)
- A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory (2021) (7)
- AFM study of crystalline cellulose in the cell walls of straw (2006) (7)
- Quantum Dot Based on Z-shaped Graphene Nanoribbon: First-principles Study (2007) (7)
- Two-dimensional transitional metal dihydride crystals with anisotropic and spin-polarized Fermi Dirac cones (2018) (7)
- Scanning tunneling microscopy and density functional theory combined studies of rutile TiO2(1 1 0) surface chemistry: Watch surface processes at the atomic scale (2013) (7)
- Electrical rectification by selective wave-function coupling in small Ag clusters on Si(111)−(7×7) (2010) (7)
- Formation of Plasmonic Polarons in Highly Electron-Doped Anatase TiO2. (2020) (7)
- Electronic structure engineering in chemically modified ultrathin ZnO nanofilms via a built-in heterointerface (2014) (7)
- Nondecaying long range effect of surface decoration on the charge state of NV center in diamond. (2013) (7)
- Designing Direct Z-Scheme Heterojunctions Enabled by Edge-Modified Phosphorene Nanoribbons for Photocatalytic Overall Water Splitting. (2021) (7)
- AN INVESTIGATION OF PROPANE USING ELECTRON MOMENTUM SPECTROSCOPY (1999) (7)
- Identifying the Numbers of Ag Atoms in Their Nanostructures Grown on a Si(111)-(7 × 7) Surface (2011) (7)
- Enhanced selective oxidation of h-BN nanosheet through a substrate-mediated localized charge effect. (2017) (7)
- Room-temperature large magnetic-dielectric coupling in new phase anatase VTiO(4). (2013) (6)
- Reducing Circuit Depth in Adaptive Variational Quantum Algorithms via Effective Hamiltonian Theories. (2022) (6)
- Control of highly anisotropic electrical conductance of tellurene by strain-engineering. (2019) (6)
- Significantly enhanced magnetoresistance in monolayer WTe2via heterojunction engineering: a first-principles study. (2018) (6)
- Three-Dimensional Covalently Linked Allotropic Structures of Phosphorus (2016) (6)
- Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb SixGe1−x alloys (2014) (6)
- Orientation-sensitive nonlinear growth of graphene: An epitaxial growth mechanism determined by geometry (2013) (6)
- One-Dimensional Magnetic Order Stabilized in Edge Reconstructed MoS2 Nanoribbon via Bias Voltage. (2020) (6)
- Inorganic electrides. (2004) (6)
- Geometric and electronic properties of Sc2C2@C84 (2006) (6)
- A short review of nanographenes: structures, properties and applications (2018) (5)
- ELECTRON TOPOLOGICAL AND ENERGETIC STUDY OF THE INTERMOLECULAR HALOGEN BONDING INTERACTIONS IN COMPLEXES H2O ⋯ M (M = F2, ClF, ANDCF4) (2009) (5)
- Surface alloy engineering in 2D trigonal lattice: giant Rashba spin splitting and two large topological gaps (2018) (5)
- Boosting ionic conductivity in antiperovskite Li3OCl via defect engineering: Interstitial versus vacancy (2019) (5)
- Creation of Dirac nodal line by extrinsic symmetry engineering. (2020) (5)
- Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids (2021) (5)
- Controlling the Valence-Electron Arrangement of Nickel Active Centers for Efficient Hydrogen Oxidation Electrocatalysis. (2022) (5)
- Precise Spin Manipulation of Single Molecule Positioning on Graphene by Coordination Chemistry. (2020) (5)
- A first-principles study of acetylene and its evolution products on Cu(001) (2002) (5)
- A theoretical study of the Y$\mathsf{_{3}}$O clusters (2004) (5)
- Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory (2020) (5)
- A first-principles study on quasi-1D alkali metal chains within zeolite channels. (2004) (5)
- Coronoid nanographene C216 as hydrogen purification membrane: A density functional theory study (2018) (5)
- Realizing Effective Cubic-Scaling Coulomb Hole Plus Screened Exchange Approximation in Periodic Systems via Interpolative Separable Density Fitting with a Plane-Wave Basis Set. (2021) (5)
- Kernel Homology in Gold Nanoclusters (2018) (5)
- Dual-metal atoms embedded into two-dimensional covalent organic framework as efficient electrocatalysts for oxygen evolution reaction: A DFT study (2022) (5)
- C7N6/Sc2CCl2 Weak van der Waals Heterostructure: A Promising Visible-Light-Driven Z-Scheme Water Splitting Photocatalyst with Interface Ultrafast Carrier Recombination. (2022) (5)
- First-principles investigation for M(CO)n/Ag(110) (M = Fe, Co, Ni, Cu, Zn, and Ag; n = 1, 2) systems: Geometries, STM images, and vibrational frequencies (2001) (5)
- First-principles Study of Geometric and Electronic Structures of Si(111)-√7 × √3-In Surface Reconstruction (2012) (5)
- Identifying configuration and orientation of adsorbed molecules by inelastic electron tunneling spectra. (2010) (5)
- Identifying the Molecular Orientation and Clusters in Liquid-Vapor Interface of 1-Propanol by Time-Delayed Mass Spectrometry. (2020) (5)
- Efficient method for fast simulation of scanning tunneling microscopy with a tip effect. (2014) (5)
- A theoretical study of the TiC5 cluster. (2008) (4)
- Few-Layer C2N: A Promising Metal-free Photocatalyst for Water Splitting (2015) (4)
- Pair-hopping characteristic of lithium diffusive motion in Li-doped beta-phase manganese phthalocyanine. (2007) (4)
- Protonation effects on electron transport through diblock molecular junctions: A theoretical study (2008) (4)
- Strain Effect on Energy Gaps of Armchair Graphene Nanoribbons (2007) (4)
- Promoting Water Activation by Photogenerated Holes in Monolayer C2N. (2022) (4)
- DENSITY FUNCTIONAL THEORY STUDY OF W5 CLUSTERS (2005) (4)
- A first-principles study of ZnO polar surface growth: adsorption of Zn(x)O(y) clusters. (2013) (4)
- An efficient nanocluster catalyst for Sonogashira reaction (2021) (4)
- Atomic and Molecular Chemisorption of Oxygen in WO4 Clusters (2007) (4)
- Are pyridinium ylides radicals? (2020) (4)
- High Curie Temperature and Intrinsic Ferromagnetic Half-Metallicity in Mn2X3 (X = S, Se, Te) Nanosheets. (2021) (4)
- Obtaining Intrinsically Occupied Free-Space Superatom States in an Encapsulated Ca2N Nanotube (2018) (3)
- Orbital Design of Two-Dimensional Transition-Metal Peroxide Kagome Crystals with Anionogenic Dirac Half-Metallicity. (2021) (3)
- Highly efficient heterojunction solar cells enabled by edge-modified tellurene nanoribbons. (2020) (3)
- Designing Two-Dimensional Versatile Room-Temperature Ferromagnets via Assembling Large-Scale Magnetic Quantum Dots. (2021) (3)
- Electron impact ionization of water-doped superfluid helium nanodroplets: observation of He(H(2)O)(n)(+) clusters. (2007) (3)
- {\delta}-phosphorene: a two dimensional material with high negative Poisson's ratio (2016) (3)
- Theoretical design of two-dimensional visible light-driven photocatalysts for overall water splitting (2022) (3)
- Chemical Vapor Deposition Growth of Graphene using Other Hydrocarbon Sources (2011) (3)
- Chiral selective tunneling induced graphene nanoribbon switch (2009) (3)
- Low-threshold amplification of spontaneous emission from AgInS2 quantum dots (2020) (3)
- Frontier orbitals analysis and density-functional energetics for metal-substituted fullerene C58Fe2 (2007) (3)
- Insights into the effect of substrate adsorption behavior over heme-like Fe1/AC single-atom catalyst (2022) (3)
- Topological phase transition driven by a spatially periodic potential (2014) (3)
- Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction. (2019) (3)
- Improved epitaxy and surface morphology in YBa2Cu3Oy thin films grown on double buffered Si wafers (2003) (3)
- Two-Dimensional Multifunctional Metal–Organic Framework with Intrinsic Bipolar Magnetic Semiconductivity and Negative Poisson’s Ratio (2022) (3)
- A comparative investigation on electronic structures and optical properties of C60 polymers, periodic fulleriods and carbon nanotubes (2005) (3)
- First Principles Study on FeAs Single Layers (2008) (3)
- Mechanistic insights into CO2 conversion chemistry of copper bis-(terpyridine) molecular electrocatalyst using accessible operando spectrochemistry (2022) (3)
- Can High-Temperature Reactions Be Described by a Minimum Energy Path Model? Steric Hindrance Matters (2020) (3)
- Ir Detectors: Ultrahigh Infrared Photoresponse from Core–Shell Single‐Domain‐VO2/V2O5 Heterostructure in Nanobeam (Adv. Funct. Mater. 13/2014) (2014) (3)
- A First-Principles Investigation of the Carrier Doping Effect on the Magnetic Properties of Defective Graphene (2013) (3)
- Spin Selection Rule in Single-Site Catalysis of Molecular Oxygen Adsorption on Transition-Metal Phthalocyanines (2019) (3)
- The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals. (2017) (3)
- Electrochemistry of P-C Bonds in Phosphorus-Carbon Based Anode Materials. (2022) (3)
- Schottky and Ohmic Contacts at α-Tellurene/2D Metal Interfaces (2022) (3)
- High-Throughput Computational Screening for Bipolar Magnetic Semiconductors (2021) (3)
- Two-Dimensional Boron Oxides with Dirac Loop and Strongly anisotropic Carrier Mobility (2016) (2)
- Spin-polarized transport properties of Mn@Au6 cluster (2013) (2)
- Transport properties of a three-shell icosahedral matryoshka cluster: a first-principles study (2017) (2)
- First-principles calculations of adsorption and dehydrogenation of trans-2-butene molecule on Pd(110) surface. (2009) (2)
- Highly interface-dependent spin transport in an Fe-Mn(DBTAA)-Fe single molecule spintronic device. (2022) (2)
- Capturing the Electron-Phonon Renormalization in Molecules from First-Principles. (2021) (2)
- Publisher's Note: Coherent interference in the resonant dissociative electron attachment to carbon monoxide [Phys. Rev. A 88, 012708 (2013)] (2013) (2)
- Publisher's Note: Average density of states in disordered graphene systems [Phys. Rev. B 77, 195411 (2008)] (2008) (2)
- Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics (2018) (2)
- First Principles NMR Signatures of Graphene Oxide (2010) (2)
- Electronic Structures and Optical Properties of Fullerene and Organic Molecule Nanotube Peapods (2006) (2)
- High-Pressure Phase Favored by a Symmetry-Recognized Nanoconfinement Effect. (2012) (2)
- Universal $\sqrt{2}\times\sqrt{2}$ structure and short-range charge order at the surfaces of BaFe$_{2-x}$Co$_{x}$As$_{2}$ compounds with various Co doping levels (2009) (2)
- Water on Silicene: Hydrogen Bond Autocatalysis Induced Physisorption-Chemisorption-Dissociation Transition (2016) (2)
- Tetrahedral Au 17 + : A Superatomic Molecule with a Au 13 FCC Core (2015) (2)
- Magnetism of semiconductor-based magnetic tunnel junctions under electric field from first principles (2009) (2)
- Proposed mechanical method for switching the spin transport channel in two-dimensional magnetic metal-magnetic semiconductor van der Waals contacts. (2020) (2)
- Theoretical and Comparative Analysis of Graphdiyne and Confined Flexible Nitrogen-Doped Graphdiyne-Supported Single-Atom Catalysts for Electrochemical Nitrogen Reduction (2022) (2)
- Low Dimensional Nanomaterials for Spintronics (2008) (2)
- Back Cover: The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism (Angew. Chem. Int. Ed. 34/2016) (2016) (2)
- Is phosphorene with intrinsic defect still an ideal anode material (2015) (2)
- Ion-molecule reactions catalyzed by a single gold atom† (2020) (2)
- Fcc versus Non‐fcc Structural Isomerism of Gold Nanoparticles with Kernel Atom Packing Dependent Photoluminescence (2019) (2)
- Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals (2020) (2)
- β-SnS/GaSe heterostructure: a promising solar-driven photocatalyst with low carrier recombination for overall water splitting (2022) (2)
- Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS (2020) (2)
- The superatomic molecule theory of metal clusters (2017) (2)
- The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package (2020) (2)
- Precise electrical gating of the single-molecule Mizoroki-Heck reaction (2022) (2)
- Oscillation of Work Function during Reducible Metal Oxide Catalysis and Correlation with the Activity Property (2020) (2)
- Electronic, Optical, and Mechanical Properties of Diamond Nanowires Encapsulated in Carbon Nanotubes: A First-Principles View (2017) (2)
- Computational Design of One‐Dimensional Ferromagnetic Semiconductors in Transition Metal Embedded Stannaspherene Nanowires (2019) (2)
- A theoretical study on the excited states of MC3 (M = Sc, V, and Cr) (2006) (2)
- KSSOLV-GPU: An efficient GPU-enabled MATLAB toolbox for solving the Kohn-Sham equations within density functional theory in plane-wave basis set (2021) (2)
- An efficient implementation of spin-orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics. (2021) (1)
- Geometries, electronic structures and bonding of bimetallic AlCon0/− clusters (n = 1–5): A density functional study (2016) (1)
- Two-dimensional Ca4N2 as a one-dimensional electride [Ca4N2]2+·2e- with ultrahigh conductance. (2020) (1)
- Back Cover: Systematic Synthesis of Tellurium Nanostructures and Their Optical Properties: From Nanoparticles to Nanorods, Nanowires, and Nanotubes (ChemNanoMat 3/2016) (2016) (1)
- Tunable band gap of graphane nanoribbons under uniaxial elastic strain: a first-principles study (2011) (1)
- First-principles Study of the Interactions of Electron Donor and Acceptor Molecules with Phosphorene (2014) (1)
- Improving electron injection in all-inorganic perovskite light-emitting diode via electron transport layer modulation (2019) (1)
- Bilayer C2N Nanosheet: A Promising Metal-free Photocatalyst for Water Splitting (2015) (1)
- Multilayer C2N: Effect of Stacking Order and Number of Layers on Bandgap and Its Controlled Electronic Properties by External Electric Field (2015) (1)
- TRANSPORT PROPERTY OF TWO ISOELECTRONIC MOLECULES (2006) (1)
- In-gap localized states induced by adsorbates on silicene (2016) (1)
- Exploring at nanoscale from first principles (2009) (1)
- The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package (2019) (1)
- Nodal-Loop Half Metallicity in Two-Dimensional Fe4N2 Pentagon Crystal with Room-Temperature Ferromagnetism (2021) (1)
- In Situ Low-Temperature Growth and Superior Luminescent Property of Well-Aligned, High-Quality Cubic CsPbBr3 Micrometer-Scale Single Crystal Arrays on Transparent Conductive Substrates. (2022) (1)
- Identifying Photocatalytic Active Sites of C2H6 C-H Bond Activation on TiO2 via Combining First-Principles Ground-State and Excited-State Electronic Structure Calculations. (2022) (1)
- Increasing the Efficiency of Photocatalytic Water Splitting via Introducing Intermediate Bands. (2023) (1)
- Theoretical Investigation on Icosahedral C-60(FeCp)(12): A Hybrid of C-60 and Ferrocene (2015) (1)
- Hybrid MPI and OpenMP parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set (2021) (1)
- Bipolar Magnetic Molecules for Spin-Polarized Electric Current in Molecular Junctions. (2022) (1)
- Transport properties through single molecules (2015) (1)
- Competitive Transient Electrostatic Adsorption for In Situ Regeneration of Poisoned Catalyst (2019) (1)
- Hidden Order and Haldane-Like Phase in Molecular Chains Assembled from Conformation-Switchable Molecules. (2018) (1)
- A first principles study on the electronic and magnetic properties of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ (2008) (1)
- Conduction mechanism of Aviram-Ratner rectifiers with single pyridine-sigma-C(60) oligomers. (2006) (1)
- Computational study of (e,2e) electron momentum spectroscopy and Penning ionization electron spectroscopy for molecular nitrogen (1999) (1)
- Correction to “A First-Principles Study on Electron Donor and Acceptor Molecules Adsorbed on Phosphorene” (2015) (1)
- Synthetic Haggite V4O6(OH)4 Nanobelts: Oxyhydroxide as a New Catalogue of Smart Electrical Switch Materials. (2009) (1)
- First-principles Study of Adsorption and Dissociation of Methanol on the Pt(100) Surface (2012) (1)
- Fabrication of conjugated polymer arrays by spinodal dewetting (2004) (1)
- Graphene switch design: an illustration of the Klein paradox (2006) (1)
- Tuning the electronic properties of N@C60 molecule: a theoretical study. (2013) (1)
- POLARIZABILITY AND SHIELDING OF COAXIAL HYBRID DOUBLE-WALLED NANOTUBES: A FIRST-PRINCIPLES STUDY (2008) (1)
- Synthetic paramontroseite VO2 with good aqueous lithiumion battery performance (2008) (1)
- Azide Passivation of Black Phosphorus Nanosheets: Covalent Functionalization Affords Ambient Stability Enhancement (2018) (1)
- Cover Feature: Gold‐Doping of Double‐Crown Pd Nanoclusters (Chem. Eur. J. 72/2017) (2017) (1)
- The adsorption of ethynyl on bimetallic AlCon0/− (n = 1–5) clusters: Density functional calculations (2017) (1)
- Supplementary Materials for Nano-scale displacement sensing based on Van der Waals interaction (2015) (1)
- Ferroelectric hexagonal and rhombic monolayer ices (2014) (1)
- Strong Edge Magnetism and Tunable Energy Gaps in Zigzag Graphene Quantum Dots with High Stability (2017) (1)
- An insight into the electronic structure of graphene: from monolayer to multi-layer (2007) (0)
- Innentitelbild: Fcc versus Non‐fcc Structural Isomerism of Gold Nanoparticles with Kernel Atom Packing Dependent Photoluminescence (Angew. Chem. 14/2019) (2019) (0)
- STM Studies of Single Molecules: Molecular Orbital Aspects (2011) (0)
- Reaction on a Rink: Kondo-Enhanced Heterogeneous Single-Atom Catalysis (2021) (0)
- Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering (2011) (0)
- Frontispiece: Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic-Liquid Gating (2018) (0)
- Theoretical simulations of scanning tunnelling microscope images and spectra of nanostructures (2010) (0)
- Molecular molds for regularizing Kondo states at atom/metal interfaces (2020) (0)
- A theoretical study of the Y 3 O clusters (0)
- Non-perturbative Super-exchange Interaction for High Curie Temperature in Intrinsic Magnetic Semiconductor (2021) (0)
- Ultrafast photo-induced dynamics at H/sub 2/O/TiO/sub 2/[110] and CH/sub 3/OH/TiO/sub 2/[110] interfaces (2005) (0)
- Preface: celebrating the 60th anniversary of the University of Science and Technology of China (2018) (0)
- Evidence of Photocatalytic Dissociation of Water on TiO2 with Atomic Resolution (2011) (0)
- Linear Scaling Calculation of Maximally-Localized Wannier Functions: Application to Piezoelectricity in ZnO Nanowires (2005) (0)
- Research_9857631 1..8 (2022) (0)
- Electronic Supplementary Information ( ESI ) Ambient Rutile VO 2 ( R ) Hollow Hierarchitectures with Rich Grain Boundaries from New-State Nsutite-Type VO 2 , Displaying Enhanced Hydrogen Adsorption Behavior (2012) (0)
- Ab initio photoionization dynamics of beta-alanine. (2007) (0)
- The Electronic State and Spatial Distribution of Excess Charge Created by Oxygen Vacancies on Titanium Dioxide Surfaces (2010) (0)
- Effects of discrete energy levels on single electron tunneling in coupled Pd nano-particles (2003) (0)
- Electronic structures of defective BN nanotubes under transverse electric fields (2008) (0)
- Undercoordinated Ti Atoms as Oxygen Pumps on SrTiO3(110) Surface (2011) (0)
- Block of Ultrafast and Directional Diffusion of Li on Phosphorene with Intrinsic Defects (2016) (0)
- Rotation and dissociation dynamics of a single O2 molecule on the Pt(111) surface determined from a first principles study (2010) (0)
- CCDC 1445842: Experimental Crystal Structure Determination (2017) (0)
- Wet Electrons at the H 2 O / TiO 2 ( 110 ) Surface (0)
- Interconvertible Side-On- and End-On-Bonded Oxo—Superoxo Titanium Ozonide Complexes. (2007) (0)
- Ordered Semiconducting Nitrogen-Graphene Alloys: a Silicon Analogue in Two Dimensions (2011) (0)
- First-principles calculations of the electronic and magnetic properties of Cs2AgF4 (2007) (0)
- Electronic Supplemental Information Ferroelectric hexagonal and rhombic monolayer ices (2014) (0)
- CrSbS3 monolayer: a potential phase transition ferromagnetic semiconductor. (2021) (0)
- CHARGE AND SPIN ORDERING IN Na0.5CoO2 FROM THE HYBRID DENSITY FUNCTIONAL STUDY (2006) (0)
- Theoretical proposal and material realization of ferromagnetic negative charge-transfer energy insulator (2023) (0)
- Inside Cover: Fcc versus Non‐fcc Structural Isomerism of Gold Nanoparticles with Kernel Atom Packing Dependent Photoluminescence (Angew. Chem. Int. Ed. 14/2019) (2019) (0)
- layer BiOI as promising photocatalysts for solar water splitting (2017) (0)
- Bottom-up precise synthesis of stable platinum dimers on graphene (2017) (0)
- A Kinetic Pathway towards High-Density Ordered N Doping of Epitaxial Graphene on Cu(111) Using C 5 NCl 5 Precursors (2018) (0)
- New Phase Hollandite‐Type VOOH Quadranglular Nanorods: A New Smart Electrical Switch Material. (2010) (0)
- Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles. (2022) (0)
- Bipolar Magnetic Molecules for Spin‐Polarized Electric Current in Molecular Junctions (2022) (0)
- On the inhomogeneous structure and charge transfer of C$_{60}$ monolayer on Ag(001) (2006) (0)
- High thermoelectric figure of merit in rhombic porous carbon nitride nanoribbons (2022) (0)
- Molecular Physics: Revealing Charge‐ and Temperature‐Dependent Movement Dynamics and Mechanism of Individual Molecular Machines (Small Methods 12/2019) (2019) (0)
- The Journal of Physical Chemistry C Virtual Special Issue on “Energy and Catalysis in China” (2022) (0)
- Direct observation of single-molecule hydrogen-bond dynamics with single-bond resolution (2018) (0)
- ffi cient Solar Cells (2016) (0)
- SUPERCONDUCTIVITY AND CRYSTALLINITY IN EPITAXIAL THIN FILMS OF YBa2Cu3Oy GROWN ON Eu2CuO4/YSZ DOUBLE BUFFERED SILICON (2007) (0)
- Graphene Growth on Cu Surface: A Theoretical Study (2011) (0)
- Transition between direct gap and indirect gap in two dimensional hydrogenated honeycomb \mathrm{Si}_{x}\mathrm{Ge}_{1-x} alloys (2015) (0)
- Mixed magnetic edge states in graphene quantum dots (2021) (0)
- Surface Reconstruction and Molecular Adsorption on Anatase TiO$_{2}$(001)-(1$\times$4) (2013) (0)
- Steric Effect in Threshold Photoionization Dissociations of Serine Conformers (2008) (0)
- Orientation Sensitive Nonlinear Growth of Graphene: A Geometry-determined Epitaxial Growth Mechanism (2013) (0)
- The doping effects on the geometric and electronic properties of a single FeAs layer: A first-principles study (2008) (0)
- Rücktitelbild: The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism (Angew. Chem. 34/2016) (2016) (0)
- A first-principles study of (R)- and (S)-PPA Molecules on Cu(111). (2005) (0)
- Two-Dimensional Semiconducting Metal Organic Frameworks with Auxetic Effect, Room Temperature Ferrimagnetism, Chiral Ferroelectricity, Bipolar Spin Polarization and Topological Nodal Lines/Points (2022) (0)
- First-principles Study of Geometric and Electronic Structures of Si ( 111 )-√ 7 × √ 3In Surface Reconstruction (2012) (0)
- A unified superatomic-molecule theory for local aromaticity in π-conjugated systems (2022) (0)
- Reversible vertical manipulation of Ag atoms on Si(111)-(74$\times$7) at room temperature (2011) (0)
- Frontispiz: Tuning Charge Transport in Aromatic-Ring Single-Molecule Junctions via Ionic-Liquid Gating (2018) (0)
- Determining tautomer structures of a melamine molecule adsorbed onCu(001) by inelastic electron tunneling spectroscopy (2010) (0)
- Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram (2019) (0)
- Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization (2021) (0)
- The electron-phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges. (2023) (0)
- Theoretical advances in two-dimensional materials for photocatalytic water splitting (2021) (0)
- A magic structural factor in hydrogen-terminated nanodiamond clusters (2008) (0)
- Title Strain effect on electronic structures of graphene nanoribbons : a first-principles study (2018) (0)
- Cage structure of C60 molecules and orientational domains of two dimensional C60 arrays on a self-assembled SAM surface (2000) (0)
- Characterization of Terminal Hydroxyl on TiO2(110) Surface (2013) (0)
- PHYSICS AND CHEMISTRY WITH SINGLE MOLECULES: EXPERIMENT AND THEORY (2002) (0)
- Atomically dispersed iron hydroxide anchored on Pt for preferential oxidation of CO in H2 (2019) (0)
- Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires (2021) (0)
- Platinum doped alkali earth metal oxides as a qubit candidate (2020) (0)
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