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Computational EPR spectroscopy of transition metal complexes with DMRG

Sayfutyarova, Elvira and Chan, Garnet Kin-Lic (2019) Computational EPR spectroscopy of transition metal complexes with DMRG. In: 258th ACS National Meeting & Exposition, 25-29 August 2019, San Diego, CA.

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The importance of transition metal complexes is indisputable. Transition metal complexes form active centers of biol. important enzymes, which support many vital processes in nature, ranging from nitrogen fixation and photosynthesis to drug metab. in human bodies. Many transition metal complexes are used in industry as efficient catalysts in org. synthesis. To model their chem., we must tackle a no. of challenges, ranging from strong electron correlation to relativistic effects. In this talk I will explain how to incorporate spin-orbit coupling effects into the d. matrix renormalization group (DMRG) theory to compute zero-field splitting and EPR g-tensors.

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website
Sayfutyarova, Elvira0000-0001-8403-5013
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2019 American Chemical Society.
Record Number:CaltechAUTHORS:20200430-073045767
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:102913
Deposited By: Tony Diaz
Deposited On:30 Apr 2020 15:44
Last Modified:30 Apr 2020 15:44

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