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Tag: Ab Initio Calculations

  • Memory Cell Modelling Cuts Reliance on Guesswork with Advanced Simulations
    Quantum Technology

    RRAM Simulation Models Reduce Guesswork, Heat Issues

    by Muhammad Rohail T.February 12, 2026
  • AI Simplifies Molecular Analysis, Bridging Simulations and Real-World Experiments Seamlessly
    Artificial Intelligence

    AI Speeds Molecular Analysis & Simulations

    by Muhammad Rohail T.February 9, 2026
  • Nb Cl Demonstrates F > 1 Frustration and Potential Quantum Spin Liquid Behaviour
    Space

    Niobium Chloride Shows Quantum Spin Liquid Signs

    by Muhammad Rohail T.January 26, 2026
  • Ultrathin Graphene P3HT Hybrids Enable Next-Generation Optoelectronic Technologies with Tunable Band Gaps
    Technology

    Graphene-P3HT Hybrids Tune Band Gaps for Optoelectronics

    by Muhammad Rohail T.January 1, 2026
  • Variational Diagrammatic Monte Carlo Enables First-Principles Superconductivity Calculations
    Technology News

    VMC Calculates First-Principles Superconductivity

    by Muhammad Rohail T.December 30, 2025
  • Nanowire Spin Defects Enable Strain-Controlled Quantum Technologies with 0.83 Precision
    Quantum Technology

    Nanowire Spins Controlled by Strain for Quantum Tech

    by Muhammad Rohail T.December 23, 2025
  • Nitrogen-vacancy Center Inter-system Crossing at Megabar Pressures Fully Described with First Principles Calculations
    Quantum Mechanics

    NV Centers at Megabar Pressure Fully Described

    by Muhammad Rohail T.November 28, 2025
  • Uniaxial Strain Tunes Polar Lattice Vibrations in KTaO and SrTiO, Revealing First-Order Phase Transition
    Quantum Technology

    Strain Tunes KTaO/SrTiO Ferroelectric Phase Transition

    by Muhammad Rohail T.November 17, 2025
  • Machine Learning Potentials Enable Ab Initio-accurate Oxide-Water Interface Simulations at Reduced Computational Expense
    Emerging Technology

    ML Speeds Oxide-Water Interface Simulations

    by Muhammad Rohail T.November 1, 2025
  • NbFeSb Half-Heusler Alloy Thermoelectric Transport Achieves High Power Factor with Complete Scattering Process Consideration
    Technology

    NbFeSb Alloy: High-Power Thermoelectric Transport

    by Muhammad Rohail T.October 28, 2025
  • Cbvb-nh Complexes, Stable Defects in hBN, Demonstrate Favorable Formation with 0 to 3 Hydrogen Atoms
    Quantum Research News

    hBN Defects: Stable Formation with Hydrogen Atoms

    by Muhammad Rohail T.October 20, 2025
  • Mixed-precision Tensor Network States with Emulated FP64 Achieve Chemical Accuracy for Systems up to CAS(113, 76)
    Quantum Research News

    Mixed-Precision Tensor Networks Yield Chemical Accuracy

    by Muhammad Rohail T.October 9, 2025
  • Er:al₂o₃ for Telecom-Band Photonics: Calculations Elucidate Er³⁺ Impurity Levels and Polarization-Resolved Selection Rules
    Technology, Quantum Features, Quantum Research News

    Erbium Oxide: Telecom Photonics & Polarization Rules

    by Muhammad Rohail T.September 26, 2025
  • Exciton Orbital Magnetism Theory Resolves Discrepancies of Nearly One Order of Magnitude in Quantum Phenomena
    Technology

    Exciton Magnetism Theory Resolves Quantum Discrepancies

    by Dr. DonovanSeptember 14, 2025
  • Wannier Functions Reveal Hidden Band Topology in 2D Materials
    Physics

    Wannier Functions Map 2D Material Band Topology

    by Dr. DonovanJuly 4, 2025
  • Scalable Neural Networks Accelerate Molecular Simulations and Electronic Structure Calculations.
    Artificial Intelligence

    Neural Networks Speed Molecular Simulations

    by Dr. DonovanJuly 1, 2025
  • Sign-Problem-Free Quantum Monte Carlo Predicts Nuclear Structure with High Accuracy.
    Physics

    Quantum Monte Carlo Accurately Predicts Nuclear Structure

    by Dr. DonovanJune 19, 2025
  • Neural Networks and Pseudopotentials Expand Accurate Simulations of Complex Systems
    Quantum Computing

    Neural Networks Boost Complex System Simulations

    by Dr. DonovanMay 28, 2025
  • Machine Learning Finds Topological Quantum Materials
    Quantum Applications

    Machine Learning Finds Topological Quantum Materials

    by Dr. DonovanJanuary 3, 2025
  • Introduction to Spintronics?
    Technology News

    Introduction to Spintronics?

    by Dr. DonovanSeptember 25, 2024
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