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Theoretical and Computational Chemistry

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Hrant P. Hratchian

2 results in Authors: Hrant P. Hratchian

Theoretical and Computational Chemistry

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn

Version 1 posted 09 November 2021

459

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Theoretical and Computational Chemistry

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

Abdulrahman Y. Zamani, Hrant P. Hratchian

Version 2 posted 26 May 2022

392

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