Publications of Mihail Atanasov

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.

Bunting, P. C.; Atanasov, M.; Damgaard-Møller, E.; Perfetti, M.; Crassee, I.; Orlita, M.; Overgaard, J.; van Slageren, J.; Neese, F.; Long, J. R. A Linear Cobalt(II) Complex with Maximal Orbital Angular Momentum from a non-Aufbau Ground State. Science 2018, 362.

Atanasov, M.; Neese, F. Computational Studies on Vibronic Coupling in Single Molecule Magnets: Impact on the Mechanism of Magnetic Relaxation. Journal of Physics: Conference Series 2018, 1148.

Singh, S. K.; Atanasov, M.; Neese, F. Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes. Journal of Chemical Theory and Computation 2018, 14, 4662–4677.

Moseley, D. H.; Stavretis, S. E.; Thirunavukkuarasu, K.; Ozerov, M.; Cheng, Y.; Daemen, L. L.; Ludwig, J.; Lu, Z.; Smirnov, D.; Brown, C. M.; Pandey, A.; Ramirez-Cuesta, A. J.; Lamb, A. C.; Atanasov, M.; Bill, E.; Neese, F.; Xue, Z.-L. Spin–Phonon Couplings in Transition Metal Complexes with Slow Magnetic Relaxation. Nature Communications 2018, 9.

Scheibe, B.; Pietzonka, C.; Mustonen, O.; Karppinen, M.; Karttunen, A. J.; Atanasov, M.; Neese, F.; Conrad, M.; Kraus, F. The [U₂F₁₂]²⁻ Anion of Sr[U₂F₁₂]. Angewandte Chemie International Edition 2018, 57, 2914–2918.

Pedersen, K. S.; Woodruff, D. N.; Singh, S. K.; Tressaud, A.; Durand, E.; Atanasov, M.; Perlepe, P.; Ollefs, K.; Wilhelm, F.; Mathonière, C.; Neese, F.; Rogalev, A.; Bendix, J.; Clérac, R. [OsF₆]^x−: Molecular Models for Spin‐Orbit Entangled Phenomena. Chemistry – A European Journal 2017, 23, 11244–11248.

Jung, J.; Atanasov, M.; Neese, F. Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry 2017, 56, 8802–8816.