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The last 5 uploaded publications
Air-stable four-coordinate cobalt(<scp>ii</scp>) single-ion magnets: experimental and <i>ab initio</i> ligand field analyses of correlations between dihedral angles and magnetic anisotropy
Sandeep K. Gupta, Shashank V. Rao, Serhiy Demeshko, Sebastian Dechert, Eckhard Bill, Mihail Atanasov, Frank Neese, Franc Meyer (2023). Air-stable four-coordinate cobalt(<scp>ii</scp>) single-ion magnets: experimental and <i>ab initio</i> ligand field analyses of correlations between dihedral angles and magnetic anisotropy. Chemical Science, 14(23), pp. 6355-6374, DOI: 10.1039/d3sc00813d.
Article279 days agoExtended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions
Shashank V. Rao, Dimitrios Maganas, Kantharuban Sivalingam, Mihail Atanasov, Frank Neese (2024). Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry, 63(52), pp. 24672-24684, DOI: 10.1021/acs.inorgchem.4c03893.
Article279 days agoExchange Interactions and Magnetic Properties of a Molecular Mn18‐Ring Complex
Jascha Bandemehr, Mihail Atanasov, Shashank V. Rao, Frank Neese, Clemens Pietzonka, Sergei I. Ivlev, Florian Kraus (2023). Exchange Interactions and Magnetic Properties of a Molecular Mn18‐Ring Complex. Chemistry - A European Journal, 29(30), DOI: 10.1002/chem.202203449.
Article279 days agoCCDC 2240415: Experimental Crystal Structure Determination
Sandeep K. Gupta, Shashank V. Rao, Serhiy Demeshko, Sebastian Dechert, Eckhard Bill, Mihail Atanasov, Frank Neese, Franc MeyerCCDC 2240415: Experimental Crystal Structure Determination. , DOI: https://doi.org/10.5517/ccdc.csd.cc2f6bgg.
Dataset159 days agoCCDC 2240416: Experimental Crystal Structure Determination
Sandeep K. Gupta, Shashank V. Rao, Serhiy Demeshko, Sebastian Dechert, Eckhard Bill, Mihail Atanasov, Frank Neese, Franc MeyerCCDC 2240416: Experimental Crystal Structure Determination. , DOI: https://doi.org/10.5517/ccdc.csd.cc2f6bhh.
Dataset159 days ago