Publications

List of my publications arranged chronologically.

In Preparation

E. F. Beyer; T. Dargel; L. Gerndt; A. Khedkar; T. Kull; J. Noetzel; A. Sergel; G. Singh; S. Wittek; P. Woite; M. Ugandi; M. Roemelt.
HUMMR: A quantum chemistry program for strongly correlated molecular systems.
Manuscript in preparation

2026

G. Singh. Ab Initio Insights into Molecular Magnetism: A Multireference Study of Transition Metal Complexes. PhD thesis, Humboldt-Universität zu Berlin, 2026. https://doi.org/10.18452/37580

2024

D. D. Malik; W. Ryu; Y. Kim; G. Singh; J.-H. Kim; M. Sankaralingam; Y.-M. Lee; M. S. Seo; M. Sundararajan; D. Ocampo; M. Roemelt; K. Park; S. H. Kim; M.-H. Baik; J. Shearer; K. Ray; S. Fukuzumi; W. Nam.
Identification, Characterization, and Electronic Structures of Interconvertible Cobalt-Oxygen TAML Intermediates.
J. Am. Chem. Soc. 2024, 146 (20), 13817–13835.
https://doi.org/10.1021/jacs.3c14346

2021

G. Singh; S. Gamboa; M. Orio; D. A. Pantazis; M. Roemelt.
Magnetic Exchange Coupling in Cu Dimers Studied with Modern Multireference Methods and Broken-Symmetry Coupled Cluster Theory.
Theor. Chem. Acc. 2021, 140 (10).
https://doi.org/10.1007/s00214-021-02830-0

S. Pylaeva; P. Marx; G. Singh; T. D. Kühne; M. Roemelt; H. Elgabarty.
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids.
J. Phys. Chem. A 2021, 125 (3), 867–874.
https://doi.org/10.1021/acs.jpca.0c11296

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