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RESEARCH PAPER · Computational Materials Science · 2020

ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

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ALKEMIE: An intelligent computational platform for accelerating materials discovery and designOriginalComputational discovery of PtS 2 /GaSe van der Waals heterostructure for solar energy applications34Computational mining of Janus Sc 2 C-based MXenes for spintronic, photocatalytic, and solar cell applications89Microscopic origin of graphene nanosheets derived from coal-tar pitch by treating Al 4 C 3 as the intermediate5Multiband Transport Enables Thermoelectric Enhancements in SrMg 2Bi 2 Compound0Novel IV–V–VI semiconductors with ultralow lattice thermal conductivity30Novel metal oxides with promising high-temperature thermoelectric performance30Prediction of the atomic structure and thermoelectric performance for semiconducting Ge1Sb6Te10 from DFT calculations5Multiscale Deficiency Integration by Na-Rich Engineering for High-Stability Li-Rich Layered Oxide Cathodes43Anchoring Polysulfides and Accelerating Redox Reaction Enabled by Fe‐Based Compounds in Lithium–Sulfur Batteries143Thermodynamic modeling of the Te-X (X = Zr, Ce, Eu) systems13JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics85Unusual Force Constants Guided Distortion-Triggered Loss of Long-Range Order in Phase Change Materials5InSe/Te van der Waals Heterostructure as a High-Efficiency Solar Cell from Computational Screening22Bonding nature and optical contrast of TiTe2/Sb2Te3 phase-change heterostructure211T-MoS2 Coordinated Bimetal Atoms as Active Centers to Facilitate Hydrogen Generation13Piezotronic-enhanced photocatalytic performance of heterostructured BaTiO3/SrTiO3 nanofibers137Computational Study of Novel Semiconducting Sc2CT2 (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting37Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning87First-principles investigation on stability and electronic structure of Sc-doped θ′/Al interface in Al−Cu alloys41Material informatics for uranium-bearing equiatomic disordered solid solution alloys4Strain and illumination triggered regulations of up-conversion luminescence in Er-doped Bi0.5Na0.5TiO3BaTiO3/Mica flexible multifunctional thin films19Effect of nitrogen on the structure evolution and biological properties of mesoporous bioactive glass nanospheres: Experiments and simulations16Ultrasonic-assisted soldering of Mg alloy joints using Cu-foam/Sn composite solder foils2Breaking scaling relations in nitric oxide reduction by surface functionalization of MXenes22Computational design of double transition metal MXenes with intrinsic magnetic properties62Computational discovery of In 2 XY 2 (X, Y = S, Se, and Te; X ≠ Y) monolayers as multifunctional energy conversion materials13Direct Z-scheme WTe 2 /InSe van der Waals heterostructure for overall water splitting35Giant tunneling magnetoresistance in two-dimensional magnetic tunnel junctions based on double transition metal MXene ScCr 2 C 2 F 28Interfacial Oxygen Coordination Environment Regulation Towards High-Performance Li-Rich Layered Oxide Cathode20New two-dimensional Ge–Sb–Te semiconductors with high photovoltaic performance for solar energy conversion7The interlayer coupling modulation of a g-C 3 N 4 /WTe 2 heterostructure for solar cell applications17Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis65Thermodynamic Modeling of the Ge-X (X = As, Se, S, P) Systems10Boosting the potassium-ion storage performance enabled by engineering of hierarchical MoSSe nanosheets modified with carbon on porous carbon sphere145Application of Materials Genome Methods in Thermoelectrics15Robust Design of High-Performance Optoelectronic Chalcogenide Crystals from High-Throughput Computation60Cr-doped Sb2Te materials promising for high performance phase-change random access memory30Understanding the anchoring effect on Li plating with Indium Tin oxide layer functionalized hosts for Li metal anodes30Enhancing cycling stability in Li-rich Mn-based cathode materials by solid-liquid-gas integrated interface engineering49Ion-conductive gradient sodiophilic 3D scaffold induced homogeneous sodium deposition for highly stable sodium metal batteries68Multiband transport enables thermoelectric enhancements in the SrMg2Bi2 compound3CoP@C with chemisorption-catalysis effect toward lithium polysulfides as multifunctional interlayer for high-performance lithium-sulfur batteries12Materials Data toward Machine Learning: Advances and Challenges62Strain-Enhanced Thermoelectric Performance in GeS2 Monolayer18High-Throughput Computational Screening and Machine Learning Modeling of Janus 2D III–VI van der Waals Heterostructures for Solar Energy Applications72Adjustable Mixed Conductive Interphase for Dendrite-Free Lithium Metal Batteries46Strain engineering on the electronic properties and interface contact of graphene/GeN3 van der Waals heterostructure35Carbon-Rich carbon nitride nanocatalysts for H2S selective oxidation32Influence of Al-O and Al-C Clusters on Defects in Graphene Nanosheets Derived from Coal-Tar Pitch via Al4C3 Precursor2Energetic and Kinetic Coupling between the Intercalated Atom and Intrinsic S Vacancy in the MoS2 Bilayer4Facile fabrication of flexible and ultrathin self-assembled Ti3C2T /bacterial cellulose composite films with multifunctional electromagnetic shielding and photothermal conversion performances573D hierarchical networks constructed from interlayer-expanded MoS 2 nanotubes and rGO as high-rate and ultra-stable anodes for lithium/sodium-ion batteries14Computational mining of GeH-based Janus III–VI van der Waals heterostructures for solar cell applications10Manipulating charge-transfer kinetics and a flow-domain LiF-rich interphase to enable high-performance microsized silicon–silver–carbon composite anodes for solid-state batteries234Predicted superconductivity in one-dimensional A 3 Hf 2 B 3 -type electrides5Progress in Structural Tailoring and Properties of Ternary Layered Ceramics51Superconductivity in Ca 3 H 2 electride at moderate pressure10Surface effects on the crystallization kinetics of amorphous antimony15The giant tunneling electroresistance effect in monolayer In 2 SSeTe-based lateral ferroelectric tunnel junctions8Efficient Ohmic Contact in Monolayer CrX2N4 (X = C, Si) Based Field‐Effect Transistors31Facet Dopant Regulation of Cu2O Boosts Electrocatalytic CO2 Reduction to Formate139Regulation of Interfacial Lattice Oxygen Activity by Full‐Surface Modification Engineering towards Long Cycling Stability for Co‐Free Li‐Rich Mn‐Based Cathode50Research progress on coping strategies for the fluid-solid erosion wear of pipelines40Promising M2CO2/MoX2 (M = Hf, Zr; X = S, Se, Te) Heterostructures for Multifunctional Solar Energy Applications20Surface modification using heptafluorobutyric acid to produce highly stable Li metal anodes156Lattice Oxygen Redox Reversibility Modulation in Enhancing the Cycling Stability of Li‐Rich Cathode Materials79Accelerating the Discovery of Transition Metal Borides by Machine Learning on Small Data Sets27Curvature-dependent strain-induced photoluminescence modulations in flexible Er-doped Pb0.98La0.02Zr0.95Ti0.05O3 antiferroelectric thin films prepared by the sol-gel method8AlphaMat: a material informatics hub connecting data, features, models and applications52Artificial Post‐Cycled Structure Modulation Towards Highly Stable Li‐Rich Layered Cathode10Machine learning-assisted selection of adsorption-based carbon dioxide capture materials39Advances in data‐assisted high‐throughput computations for material design112CEEM: a Chemically Explainable Deep Learning Platform for Identifying Compounds with Low Effective Mass4Ordering phenomena in ternary transition‐metal dichalcogenides: Critical role of lattice symmetry and vdW interaction16Regulating Lewis Acid–Base Interaction in Poly (ethylene oxide)‐Based Electrolyte to Enhance the Cycling Stability of Solid‐State Lithium Metal Batteries26Integrated computational framework for controlling dimensional accuracy of thin-walled turbine blades during investment casting10High-Throughput Computational Design of 2D Ternary Chalcogenides for Sustainable Energy15Contact engineering for 2D Janus MoSSe/metal junctions44Atomic insights into device-scale phase-change memory materials using machine learning potential6Design of high bulk moduli high entropy alloys using machine learning27Prospects of materials genome engineering frontiers71Magnetic-ferroelectric synergic control of multilevel conducting states in van der Waals multiferroic tunnel junctions towards in-memory computing30Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy8PotentialMind: Graph Convolutional Machine Learning Potential for Sb–Te Binary Compounds of Multiple Stoichiometries18Boosted Li 2 CO 3 reversible conversion utilizing Cu-doped TiB MBene/graphene for Li–CO 2 batteries25Multiphase artificial interphase layer enabled long-life and dendrite-free sodium metal batteries29Z-scheme Al 2 SeTe/GaSe and Al 2 SeTe/InS van der Waals heterostructures for photocatalytic water splitting12New Layered II–III–VI Semiconductors: Promising Materials for High Performance Solar Cells17Design principles of heterointerfacial redox chemistry for highly reversible lithium metal anode12Multi-functionalized full-interface integrated engineering towards highly reversible Li-rich Mn-based cathode36Strain-Modulated Phase Transition in 2D V3F8 Kagome Lattice with Topological Flat Band6LS-HTC: an HTC system for large-scale jobs1Machine learning accelerates the screening of single-atom catalysts towards CO2 electroreduction30Methods and applications of machine learning in computational design of optoelectronic semiconductors22MLMD: a programming-free AI platform to predict and design materials63Machine learning interatomic potential: Bridge the gap between small-scale models and realistic device-scale simulations147Engineering bifunctional sites in covalent polymers for boosting photocatalytic H2S oxidation3Unveiling the photoelectric and photocatalytic promise of two-dimensional lead-free perovskite/InX (X=Se, Te) van der Waals heterostructures7Rapid estimation of γ' solvus temperature for composition design of Ni-based superalloy via physics-informed generative artificial intelligence7An autotransferable alloy overlayer toward stable sodium metal anodes8High-throughput and data-driven machine learning techniques for discovering high-entropy alloys77Exploring the mathematic equations behind the materials science data using interpretable symbolic regression37Copper-based perovskites and perovskite-like halides: A review from the perspective of molecular level86The Effects on Stability and Electronic Structure of Si-Segregated θ′/Al Interface Systems in Al-Cu Alloys11Two-dimensional XYN3 (X=V, Nb, Ta; Y=Si, Ge): Promising optoelectronic materials in photovoltaic photodetectors10Photoconductivity and Photovoltaic Effect Strengthened via Microstructural Cotuning in Ferroelectrics: Intuitively Assessed by Macroscopic Transparency2Machine Learning Approaches in Advancing Perovskite Solar Cells Research16Construction and application of materials database under data-driven research paradigm3Mo2B2O2-supported Cu and Ni heterogeneous dual atom catalysts for oxygen reduction reactions and oxygen evolution reactions5Interpretable machine learning for stability and electronic structure prediction of Janus III–VI van der Waals heterostructures22Sabatier Optimal of Mn‐N4 Single Atom Catalysts for Selective Oxidative Desulfurization1Sabatier Optimal of Mn‐N4 Single Atom Catalysts for Selective Oxidative Desulfurization28AI4Materials: Transforming the landscape of materials science and enigneering25Chalcogenide phase-change materials: unveiling new horizons with big data and machine learning10Enhanced photocatalytic and spintronic properties in proposed α-MXene family via ferroelectric effect5Phonon softening enhanced superconductivity in the YTiSi electride under pressure0Thermoelectric cooling and low-temperature power generation in n-type PbTe enabled by band flattening and entropy engineering23Two-dimensional Si 2 Te 2 monolayers and Si 2 Te 2 /Sb 2 Te 3 van der Waals heterostructures: promising infrared photodetector materials1Vacancy induced dissociation of hydrogenized CO 2 for promoted CH 4 production in MBenes8A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components15Knowledge-guided large language model for material science16Theoretical advances in bilayer van der Waals magnetic materials1Fully automated high-throughput computer-based catalytic material screening framework and its application on the new-generation Tianhe supercomputer2Thermal Transport of GeTe/Sb2Te3 Superlattice by Large-Scale Molecular Dynamics with Machine-Learned Potential11Applications of density functional theory and machine learning in nanomaterials: A review51Graph Attention Neural Networks for Interpretable and Generalizable Prediction of Janus III–Vi Van Der Waals Heterostructures3Deep generative model for the inverse design of Van der Waals heterostructures7The Necessity of Dynamic Workflow Managers for Advancing Self‐Driving Labs and Optimizers6Strain-independent negative Poisson's ratio in layered transition metal borides5Design and characterization of AgC nanocomposite frameworks in porous silicon anodes for high-performance solid-state batteries4Density of States Prediction by a Metric-Optimized Equivariant Graph Neural Network0ProME: An integrated computational platform for material properties at extremes and its application in multicomponent alloy design8Hydrogen bonding-driven Ohmic contact in Sc2CT2 (T=H, F, OH) based field-effect transistors3Self-assembly hierarchical MXene/bacterial cellulose composite films with accelerated surface charge transfer for highly efficient solar-driven water evaporation2Multiscale Simulation Drives the Rational Design of Lithium‐Sulfur Batteries1Ultralow Contact Resistance in Two-Dimensional Semiconductor Transistors Approaching the Quantum Limit14Carbon-coated porous copper-loaded SiOx architecture for high-performance and volume-stable anode design in lithium-ion batteries12Convergence of Computational Materials Science and AI for Next-Generation Energy Storage Materials6Theoretically designing polar van der Waals heterostructures for photocatalytic overall water splitting2High-throughput database construction and screening for doped In 2 O 3 transparent conducting oxides0Electronegativity‐Driven Frontier Orbital Engineering in B‐Ti Diatomic Synergy Enables Selective Li 2 C 2 O 4 Conversion in Li‐CO 2 Batteries4Multirole collaborative and co-constructive materials design ecosystem enabled by using control and data flows decoupled workflows9A comprehensive review of machine learning for superalloys: from data-driven prediction to intelligent design2Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app1Nonvolatile electrically controlled spin valve via homojunction engineering0Accelerated Discovery of Multifunctional K 0.5 Na 0.5 NbO 3 ‐Based Ceramics via Integrated High‐Throughput Computation and Machine Learning5Tuning the electronic structure of sol-gel derived SnO2 via aluminum doping for all-glass laser-encapsulated perovskite photovoltaic2Ru-Hf d-electron complementation on hexagonal HfBO MBene for multifunctional CO2 conversion0Hydrogen bond engineering for defect passivation and performance enhancement in the one-dimensional copper-based perovskite-like halide0Fast formation to reinforce lithium-rich cathodes2

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  5. Novel IV–V–VI semiconductors with ultralow lattice thermal conductivity

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