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Electronic structure calculations

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3 results in Keywords: Electronic structure calculations

Theoretical and Computational Chemistry

Univariate Prediction of Hammett Parameters and Select Relative Reaction Rates Using Loewdin Atomic Charges

Gautam Stroscio, Nir Goldman

Version 2 posted 12 November 2024

991

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Theoretical and Computational Chemistry

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov

Version 3 posted 15 April 2022

491

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Theoretical and Computational Chemistry

Calculating Absorption and Fluorescence Spectra for Chromophores in Solution with Ensemble Franck-Condon Methods

Ajay Khanna, Sapana Shedge, Tim Zuehlsdorff, Christine Isborn

Version 2 posted 01 July 2024

417

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