Publications of Mihail Atanasov

Rao, S. V.; Manganas, D.; Sivalingam, K.; Atanasov, M.; Neese, F. Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry 2024, 63, 24672–24684.

Lococciolo, G.; Guptka, S. K.; Dechert, S.; Demeshko, S.; Duboc, C.; Atanasov, M.; Neese, F.; Meyer, F. Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4} Motif. Inorganic Chemistry 2024, 63, 5652–5663.

Kotrle, K.; Atanasov, M.; Neese, F.; Herchel, R. Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry 2023, 62, 17499–17509.

Gupkta, S. K.; Rao, S. V.; Demeshko, S.; Dechert, S.; Bill, E.; Atanasov, M.; Neese, F.; Meyer, F. Air-Stable Four-Coordinate Cobalt(II) Single-Ion Magnets: Experimental and Ab Initio Ligand Field Analyses of Correlations between Dihedral Angles and Magnetic Anisotropy. Chemical Science 2023, 14, 6355–6374.

Bandemehr, J.; Atanasov, M.; Rao, S. V.; Neese, F.; Pietzonka, C.; Ivlev, S. I.; Kraus, F. Exchange Interactions and Magnetic Properties of a Molecular Mn₁₈-Ring Complex. Chemistry – A European Journal 2023, 29, e202203449.

Weller, R.; Atanasov, M.; Demeshko, S.; Chen, T.-Y.; Mohelsky, I.; Bill, E.; Orlita, M.; Meyer, F.; Neese, F.; Werncke, C. G. On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic Chemistry 2023, 62, 3153–3161.

Moseley, D. H.; Liu, Z.; Bone, A. N.; Stavretis, S. E.; Singh, S. K.; Atanasov, M.; Lu, Z.; Ozerov, M.; Thirunavukkuarasu, K.; Cheng, Y.; Daemen, L. L.; Lubert-Perquel, D.; Smirnov, D.; Neese, F.; Ramirez-Cuesta, A. J.; Hill, S.; Dunbar, K. R.; Xue, Z.-L. Comprehensive Studies of Magnetic Transitions and Spin–Phonon Couplings in the Tetrahedral Cobalt Complex Co(AsPh₃)₂I₂. Inorganic Chemistry 2022, 61, 17123–17136.

Atanasov, M.; Spiller, N.; Neese, F. Magnetic Exchange and Valence Delocalization in a Mixed Valence [Fe²⁺Fe³⁺Te₂]⁺ Complex: Insights from Theory and Interpretations of Magnetic and Spectroscopic Data. Physical Chemistry Chemical Physics 2022, 24, 20760–20775.

Atanasov, M.; Andreici Eftimie, E.-L.; Avram, N. M.; Brik, M. G.; Neese, F. First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds. Inorganic Chemistry 2022, 61, 178–192.

Chakarawet, K.; Atanasov, M.; Ellis, J. E.; Lukens Jr., W. W.; Young Jr., V. G.; Chatterjee, R.; Neese, F.; Long, J. R. Effect of Spin–Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes. Inorganic Chemistry 2021, 60, 18553–18560.

Walleck, S.; Atanasov, M.; Schnack, J.; Bill, E.; Stammler, A.; Bögge, H.; Glaser, T. Rational Design of a Confacial Pentaoctahedron: Anisotropic Exchange in a Linear Zn^IIFe^IIIFe^IIIFe^IIIZn^II Complex. Chemistry – A European Journal 2021, 27, 15240–15251.

Stoll, C.; Atanasov, M.; Bandemehr, J.; Neese, F.; Pietzonka, C.; Kraus, F.; Karttunen, A. J.; Seibald, M.; Heymann, G.; Huppertz, H. Coexistence of Two Different Distorted Octahedral [MnF₆]³⁻ Sites in K₃[MnF₆]: Manifestation in Spectroscopy and Magnetism. Chemistry – A European Journal 2021, 27, 9801–9813.

Kelai, M.; Cahier, B.; Atanasov, M.; Neese, F.; Tong, Y.; Zhang, L.; Bellec, A.; Iasco, O.; Rivière, E.; Guillot, R.; Chacon, C.; Girard, Y.; Lagoute, J.; Rousset, S.; Repain, V.; Otero, E.; Arrio, M.-A.; Sainctavit, P.; Barra, A.-L.; Boillot, M.-L.; Mallah, T. Robust Magnetic Anisotropy of a Monolayer of Hexacoordinate Fe(II) Complexes Assembled on Cu(111). Inorganic Chemistry Frontiers 2021, 8, 2395–2404.

Chakarawet, K.; Atanasov, M.; Marbey, J.; Bunting, P. C.; Neese, F.; Hill, S.; Long, J. R. Strong Electronic and Magnetic Coupling in M₄ (M = Ni, Cu) Clusters Via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 2020, 142, 19161–19169.

Lazorski, M. S.; Schapiro, I.; Gaddie, R. S.; Lehnig, A. P.; Atanasov, M.; Neese, F.; Steiner, U. E.; Elliott, C. M. Spin-Chemical Effects on Intramolecular Photoinduced Charge Transfer Reactions in Bisphenanthroline Copper(I)-Viologen Dyad Assemblies. Chemical Science 2020, 11, 5511–5525.

Lang, L.; Atanasov, M.; Neese, F. Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory. The Journal of Physical Chemistry A 2020, 124, 1025–1037.

Jung, J.; Löffler, S. T.; Langmann, J.; Heinemann, F. W.; Bill, E.; Bistoni, G.; Scherer, W.; Atanasov, M.; Meyer, K.; Neese, F. Dispersion Forces Drive the Formation of Uranium–Alkane Adducts. Journal of the American Chemical Society 2020, 142, 1864–1870.

Thomsen, M. K.; Nyvang, A.; Walsh, J. P. S.; Bunting , P. C.; Long, J. R.; Neese, F.; Atanasov, M.; Genoni, A.; Overgaard, J. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry 2019, 58, 3211–3218.

Stavretis, S. E.; Cheng, Y.; Daemen, L. L.; Brown, C. M.; Moseley, D. H.; Bill, E.; Atanasov, M.; Ramirez-Cuesta, A. J.; Neese, F.; Xue, Z.-L. Probing Magnetic Excitations in Co^II Single-Molecule Magnets by Inelastic Neutron Scattering. European Journal of Inorganic Chemistry 2019, 2019, 1119–1127.

Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 2019, 141, 2814–2824.