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density functional theory

  • Breaking Symmetry Induces Strong Topological Insulating State in Bulk Iron Selenide
    Quantum Research News

    Iron Selenide Strain Creates Topological State

    by Dr. DonovanAugust 6, 2025
  • Downscaling 2D Transition Metal Dichalcogenide FETs Reveals Classical-to-Quantum Crossover
    Quantum Research News

    2D FETs Show Classical-Quantum Crossover

    by Dr. DonovanAugust 5, 2025
  • First-Principles Model Maps Spin Relaxation in Vanadyl-Based Molecular Qubits
    Quantum Research News

    Vanadyl Qubits: Mapping Spin Relaxation with

    by Dr. DonovanJuly 27, 2025
  • Synchrotron Radiation Reveals Molecular Ionisation Dynamics with Spin-Orbit Coupling
    Quantum Research News

    Synchrotron Radiation Maps Molecular Ionisation

    by Dr. DonovanJuly 24, 2025
  • Muscovite Silicate: Strong Light Absorption in 2D Layers
    Science

    Muscovite Silicate: Strong Light Absorption in 2D Layers

    by Dr. DonovanJuly 23, 2025
  • Machine Learning Surrogates Reduce Carbon Emissions in Photovoltaic Material Screening
    Machine Learning

    ML Surrogates Cut Emissions in Solar Material Screening

    by Dr. DonovanJuly 19, 2025
  • Electron Transport Modeled with Effective Medium Theory
    Technology News

    Electron Transport Modeled with Effective Medium Theory

    by Dr. DonovanJuly 14, 2025
  • Van der Waals materials unlock new spintronics and tech possibilities
    Quantum Computing Business News

    Van der Waals Materials Enable Spintronics

    by Dr. DonovanJuly 8, 2025
  • Diamond Sensors Enhance Precision Measurement with Graphene Interface.
    Quantum Sensors

    Diamond Sensors & Graphene Boost Measurement Precision

    by Dr. DonovanJuly 4, 2025
  • Light Control: Engineering Topological States in Solids with Photonic Structures.
    Quantum Technology

    Photonic Structures Control Topological States

    by Dr. DonovanJuly 2, 2025
  • Gradient Optimisation Accelerates Machine Learning Interatomic Potential Training for Materials Science.
    Quantum Technology

    Gradient Optimisation Speeds Materials ML Potentials

    by Dr. DonovanJuly 2, 2025
  • Coal Composites: Structure & Electronic Properties
    Physics

    Coal Composites: Structure & Electronic Properties

    by Dr. DonovanJune 29, 2025
  • Entangled Atom Simulation Advances with Correlated Wavefunction Approach for Large Systems.
    Quantum Research News

    Atom Simulation: Correlated Wavefunction for Large Systems

    by Dr. DonovanJune 26, 2025
  • Accurate Atomic Simulations Demand New Kinetic Energy Density Functionals.
    Physics

    Atomic Simulations Need New Kinetic Functionals

    by Dr. DonovanJune 24, 2025
  • Machine Learning Interatomic Potentials Accurately Model Twisted Multilayer Graphene.
    Physics

    Graphene Modeling with Machine Learning Potentials

    by Dr. DonovanJune 19, 2025
  • Machine Learning Interatomic Potentials Refined by Experimental X-ray Data.
    Quantum Machine Learning

    ML Potentials Refined by X-ray Data

    by Dr. DonovanJune 14, 2025
  • Machine Learning Predicts Material Response to Electric Fields at Million-Atom Scale
    Machine Learning

    Machine Learning Predicts Material Response to Fields

    by Dr. DonovanJune 9, 2025
  • Machine Learning Predicts Ideal Materials for Long-Coherence Quantum Defects.
    Quantum Research News

    Machine Learning Predicts Quantum Defect Materials

    by Dr. DonovanJune 8, 2025
  • VQE Calculates Helium Molecule Energy with High Accuracy
    Quantum Research News

    VQE Calculates Helium Molecule Energy with High Accuracy

    by Dr. DonovanApril 11, 2025
  • Breakthrough in Quantum Computing for Chemically Accurate Simulations
    Quantum Applications

    Quantum Computing Enables Accurate Chemical Simulations

    by Dr. DonovanNovember 20, 2024
  • Microsoft's Azure Quantum Elements Unveils Generative Chemistry Tool
    Quantum Computing Business News, Drug Discovery

    Azure Quantum Elements: Generative Chemistry Tool

    by Dr. DonovanJune 19, 2024
  • QuanDB: A Quantum Chemical Database Enhancing 3D Molecular Learning for Drug and Material Design
    Quantum Research News

    QuanDB: Quantum Database for Molecular Design

    by Dr. DonovanMay 1, 2024
  • Quantum Leap: Illinois Researchers Develop New Europium Compound for Quantum Memory Storage
    Quantum Research News

    Europium Compound Boosts Quantum Memory Storage

    by Dr. DonovanMarch 15, 2024
  • Researchers Develop APNet: A Quantum Leap in Predicting Protein-Ligand Interactions
    Quantum Research News

    Quantum QC Predicts Protein-Ligand Interactions

    by Dr. DonovanFebruary 18, 2024
  • Indiana University Scientist Advances Quantum Computing with New Spin Relaxation Mechanism for Molecular Qubits
    Quantum Research News

    Molecular Qubits: New Spin Relaxation Mechanism

    by Dr. DonovanFebruary 5, 2024

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