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    Computational Chemistry

    376 курсов
    Molecular Dynamics
    Molecular Modeling
    Nanoconfined Water - Class 2
    ICTP-SAIFR

    Nanoconfined Water - Class 2

    Dynamics and Supercooled Water - Class 3
    ICTP-SAIFR

    Dynamics and Supercooled Water - Class 3

    Dynamics and Supercooled Water - Class 1
    ICTP-SAIFR

    Dynamics and Supercooled Water - Class 1

    Challenges in Heterogeneous Catalyst Development - Advancements in High Throughput Simulation, Experiments, and Machine Learning
    ICTP Condensed Matter and Statistical Physics

    Challenges in Heterogeneous Catalyst Development - Advancements in High Throughput Simulation, Experiments, and Machine Learning

    MRSF-TDDFT - Balancing Dynamic and NonDynamic Electron Correlations
    QCHEM LAB at KNU

    MRSF-TDDFT - Balancing Dynamic and NonDynamic Electron Correlations

    QM-Rooted Multiscale Simulation - Eyes to See the Unseen, Buried Electric Double Layer
    QCHEM LAB at KNU

    QM-Rooted Multiscale Simulation - Eyes to See the Unseen, Buried Electric Double Layer

    Nonadiabatic Dynamics in the Long Timescale - The Next Challenge in Computational Photochemistry
    QCHEM LAB at KNU

    Nonadiabatic Dynamics in the Long Timescale - The Next Challenge in Computational Photochemistry

    Multireference Quantum Chemistry for Exploring Potential Energy Surfaces
    QCHEM LAB at KNU

    Multireference Quantum Chemistry for Exploring Potential Energy Surfaces

    Probing Photochemistry in Protein Environment: QM/MM Study on Rhodopsins
    QCHEM LAB at KNU

    Probing Photochemistry in Protein Environment: QM/MM Study on Rhodopsins

    Calculation of Exciton Couplings Based on Density-Functional Tight-Binding Approach with Spin-Restricted Ensemble-Referenced Kohn-Sham Method
    QCHEM LAB at KNU

    Calculation of Exciton Couplings Based on Density-Functional Tight-Binding Approach with Spin-Restricted Ensemble-Referenced Kohn-Sham Method

    NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes
    QCHEM LAB at KNU

    NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes

    Paragatic Observations Over the Development of Software in Quantum Chemistry
    QCHEM LAB at KNU

    Paragatic Observations Over the Development of Software in Quantum Chemistry

    Efficient and Accurate van der Waals Correction for Density Functional Approaches in Material Simulations
    QCHEM LAB at KNU

    Efficient and Accurate van der Waals Correction for Density Functional Approaches in Material Simulations

    Energy-Screened Fragmentation Approach for Large-Scale Electronic Structure Calculations
    QCHEM LAB at KNU

    Energy-Screened Fragmentation Approach for Large-Scale Electronic Structure Calculations

    Quantum Computing Tools for Quantum Chemistry
    Xanadu

    Quantum Computing Tools for Quantum Chemistry

    Exploring Potential Energy Surfaces with the Unified Reaction Valley Approach (URVA)
    QCHEM LAB at KNU

    Exploring Potential Energy Surfaces with the Unified Reaction Valley Approach (URVA)

    Electronic-Structure Informatics: Concept, Method, Applications, and Plausible Extension
    QCHEM LAB at KNU

    Electronic-Structure Informatics: Concept, Method, Applications, and Plausible Extension

    Unraveling the Photochemical Mechanism of Iron Tris-2,2'-Bipyridine via Wavepacket Dynamics
    QCHEM LAB at KNU

    Unraveling the Photochemical Mechanism of Iron Tris-2,2'-Bipyridine via Wavepacket Dynamics

    High-Level Multireference Computations Using COLUMBUS - Going Open-Source
    QCHEM LAB at KNU

    High-Level Multireference Computations Using COLUMBUS - Going Open-Source

    Computation of Accurate Molecular Polarizabilities for Establishing Quantitative Raman Spectroscopy
    QCHEM LAB at KNU

    Computation of Accurate Molecular Polarizabilities for Establishing Quantitative Raman Spectroscopy

    Reduced-Scaling CC Theory in the Frequency and Time Domains
    QCHEM LAB at KNU

    Reduced-Scaling CC Theory in the Frequency and Time Domains