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Inelastic Electron Tunneling in 2H-TaxNb1-xSe2 Evidenced by Scanning Tunneling Spectroscopy
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Superconductivity in Compression-Shear Deformed Diamond
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Ultrafast Electron Correlations and Memory Effects at Work: Femtosecond Demagnetization in Ni
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Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals
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Efficient strain modulation of 2D materials via polymer encapsulation
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A HfC nanowire point electron source with oxycarbide surface of lower work function for high-brightness and stable field-emission
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Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2
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Superconductivity in predicted two dimensional XB6 (X = Ga, In)
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Prediction of high carrier mobility for a novel two-dimensional semiconductor of BC6N: first principles calculations
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The origin and nature of killer defects in 3C-SiC for power electronic applications by a multiscale atomistic approach
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Magneto-optical response of chromium trihalide monolayers: chemical trends
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Is Cs2TiBr6 a promising Pb-free perovskite for solar energy applications?
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Multidimensional Na4VMn0.9Cu0.1(PO4)(3)/C cotton-candy cathode materials for high energy Na-ion batteries
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Addressing the OER/HER imbalance by a redox transition-induced two-way electron injection in a bifunctional n-p-n electrode for excellent water splitting
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Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation
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Science Advances 6, 17, eaay7074 (2020) DOI: 10.1126/sciadv.aay7074- CP2K
Molecular origin of negative component of Helmholtz capacitance at electrified Pt(111)/water interface
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Lone Pair Rotational Dynamics in Solids
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How Can Protons Migrate in Extremely Compressed Liquid Water?
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Thin-film composite membrane breaking the trade-off between conductivity and selectivity for a flow battery
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Edge stabilization in reduced-dimensional perovskites
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Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold
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Van der Waals interfacial reconstruction in monolayer transition-metal dichalcogenides and gold heterojunctions
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Molecular elucidating of an unusual growth mechanism for polycyclic aromatic hydrocarbons in confined space
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Polycyclic aromatic chains on metals and insulating layers by repetitive [3+2] cycloadditions
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Introducing the crystalline phase of dicalcium phosphate monohydrate
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Structure and chemistry of graphene oxide in liquid water from first principles
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Unveiling phonons in a molecular qubit with four-dimensional inelastic neutron scattering and density functional theory
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Combining high-resolution scanning tunnelling microscopy and first-principles simulations to identify halogen bonding
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Ab initio phase diagram and nucleation of gallium
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Spherical trihedral metallo-borospherenes
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Charge transport in semiconductors assembled from nanocrystal quantum dots
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The dynamics of overlayer formation on catalyst nanoparticles and strong metal-support interaction
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Chelating-agent-assisted control of CsPbBr3 quantum well growth enables stable blue perovskite emitters
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Orthogonal colloidal quantum dot inks enable efficient multilayer optoelectronic devices
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Quantum chemical accuracy from density functional approximations via machine learning
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Dieis-Alder Reactions in Water Are Determined by Microsolvation
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Hydrogenation of CO2 to Methanol by Pt Nanoparticles Encapsulated in UiO-67: Deciphering the Role of the Metal-Organic Framework
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Nature of Excess Hydrated Proton at the Water-Air Interface
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Mechanism of Molecular Oxygen Diffusion in a Hypoxia-Sensing Prolyl Hydroxylase Using Multiscale Simulation
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Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites
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Ab lnitio Molecular Dynamics of CdSe Quantum-Dot-Doped Glasses
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Structural Relaxation Enabled by Internal Vacancy Available in a 24-Atom Gold Cluster Reinforces Catalytic Reactivity
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Evidence of the Elusive Gold-Induced Non-classical Hydrogen Bonding in Aqueous Environments
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A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation
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Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene plus Ozone Reaction
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HIOx-IONO2 Dynamics at the Air-Water Interface: Revealing the Existence of a Halogen Bond at the Atmospheric Aerosol Surface
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Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal-Organic Framework
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General Dual-Switched Dynamic Singlet Fission Channels in Solvents Governed Jointly by Chromophore Structural Dynamics and Solvent Impact: Singlet Prefission Energetics Analyses
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Bonding similarities and differences between Y-Sb-Te and Sc-Sb-Te phase-change memory materials
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Unveiling interface interaction assisted broadband photoresponse of epitaxial 2D Bi2O2Se on perovskite oxides
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Hydrogen peroxide synthesis on porous graphitic carbon nitride using water as a hydrogen source
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Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
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Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts
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Ab initio enhanced sampling kinetic study on MTO ethene methylation reaction
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Iron Adsorption on Clays Inferred from Atomistic Simulations and X-ray Absorption Spectroscopy
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Incorporation of Ammonia Borane Groups in the Lithium Borohydride Structure Enables Ultrafast Lithium Ion Conductivity at Room Temperature for Solid-State Batteries
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High Activity toward the Hydrogen Evolution Reaction on the Edges of MoS2-Supported Platinum Nanoclusters Using Cluster Expansion and Electrochemical Modeling
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Origin of Solvent-Induced Polymorphism in Self-Assembly of Trimesic Acid Monolayers at Solid-Liquid Interfaces
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Engineering Electrical Conductivity in Stable Zirconium-Based PCN-222 MOFs with Permanent Mesoporosity
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Controlling Metal-Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps
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Electronic Structure Engineering Achieved via Organic Ligands in Silicon Nanocrystals
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Formation of Color Centers in Lead Iodide Perovskites: Self-Trapping and Defects in the Bulk and Surfaces
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Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
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In situ synthesis of sustainable highly efficient single iron atoms anchored on nitrogen doped carbon derived from renewable biomass
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Quantitative Prediction of Aggregation-Induced Emission: A Full Quantum Mechanical Approach to the Optical Spectra
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The Mechanism of the Magnetodielectric Response in a Molecule-Based Trinuclear Iron Cluster Material
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Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
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DNA Sequencing with Single-Stranded DNA Rectification in a Nanogap Gated by N-Terminated Carbon Nanotube Electrodes
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First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing
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Interface Engineering in Hybrid Iodide CH3NH3PbI3 Perovskites Using Lewis Base and Graphene toward High-Performance Solar Cells
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One-Dimensional Fullerene/Porphyrin Cocrystals: Near-Infrared Light Sensing through Component Interactions
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Control of Charge Carriers and Band Structure in 2D Monolayer Molybdenum Disulfide via Covalent Functionalization
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Plasma-Treated Ultrathin Ternary FePSe3 Nanosheets as a Bifunctional Electrocatalyst for Efficient Zinc-Air Batteries
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Ultrastable Sodium-Sulfur Batteries without Polysulfides Formation Using Slit Ultramicropore Carbon Carrier
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