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implementation of two-component time-dependent density functional theory  (TURBOMOLE GmbH)

 
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    TURBOMOLE GmbH implementation of two-component time-dependent density functional theory
    Implementation Of Two Component Time Dependent Density Functional Theory, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/implementation+of+two-component+time-dependent+density+functional+theory/time+dependent+density+functional+theory/pm40057848-355-8-17
    Average 90 stars, based on 1 article reviews
    implementation of two-component time-dependent density functional theory - by Bioz Stars, 2026-10
    90/100 stars

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    Article Title: NMR Indirect Spin-Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework.
    Article Snippet: A quasi-relativistic implementation of NMR indirect spin− spin coupling constants is presented.. The exact two-component (X2C) Hamiltonian and its diagonal local approximation to the unitary decoupling transformation (DLU) are utilized together with the (modified) screened nuclear spin−orbit approach.. In a restricted kinetic balance, the finite nucleus model is available for both the scalar and vector potentials.

    Article Title: NMR Coupling Constants Based on the Bethe-Salpeter Equation in the GW Approximation.
    Article Snippet: We present the first steps to extend the Green’s function GW method and the Bethe−Salpeter equation (BSE) to molecular response properties such as nuclear magnetic resonance (NMR) indirect spin−spin coupling constants.. We discuss both a nonrelativistic one-component and a quasi-relativistic two-component formalism.. The latter describes scalar-relativistic and spin−orbit effects and allows us to study heavyelement systems with reasonable accuracy.

    Article Title: Ab Initio Speciation of Tc-Gluconate Complexes in Aqueous Systems.
    Article Snippet: .. XXXX, XXX, XXX−XXX J (33) Kühn, M.; Weigend, F. Implementation of Two-Component Time-Dependent Density Functional Theory in TURBOMOLE. ..



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    TURBOMOLE GmbH implementation of two-component time-dependent density functional theory
    Implementation Of Two Component Time Dependent Density Functional Theory, supplied by TURBOMOLE GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/implementation+of+two-component+time-dependent+density+functional+theory/time+dependent+density+functional+theory/pm40057848-355-8-17
    Average 90 stars, based on 1 article reviews
    implementation of two-component time-dependent density functional theory - by Bioz Stars, 2026-10
    90/100 stars
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