Výsledky vyhľadávania - "Atanasov, Mihail"

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective Autor Singh, Saurabh Kumar, Eng, Julien, Atanasov, Mihail, Neese, Frank

“…[Display omitted] •Ab-initio ligand field theory –a new perspective in ligand field paradigm.•Bridging quantum chemistry and ligand-field theory.•Experimental…”
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Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes Autor Jung, Julie, Atanasov, Mihail, Neese, Frank

“…Actinide chemistry is gaining increased focus in modern research, particularly in the fields of energy research and molecular magnetism. However, the…”
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Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers Autor Neese, Frank, Atanasov, Mihail, Bistoni, Giovanni, Maganas, Dimitrios, Ye, Shengfa

“…This Perspective revisits Charles Coulson's famous statement from 1959 "give us insight not numbers" in which he pointed out that accurate computations and…”
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Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First Row Transition Metal Complexes Autor Singh, Saurabh Kumar, Atanasov, Mihail, Neese, Frank

“…In this article, we have studied thirty-four S = 1/2 complexes of first row transition metal complexes in d , d , d and d configurations in an attempt to…”
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Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory Autor Aravena, Daniel, Atanasov, Mihail, Neese, Frank

“…Regularities among electronic configurations for common oxidation states in lanthanide complexes and the low involvement of f orbitals in bonding result in the…”
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Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory Autor Lang, Lucas, Atanasov, Mihail, Neese, Frank

“…Over the last few years, ab initio ligand field theory (AILFT) has evolved into an important tool for the extraction of ligand field models from ab initio…”
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A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state Autor Bunting, Philip C, Atanasov, Mihail, Damgaard-Møller, Emil, Perfetti, Mauro, Crassee, Iris, Orlita, Milan, Overgaard, Jacob, van Slageren, Joris, Neese, Frank, Long, Jeffrey R

“…Orbital angular momentum is a prerequisite for magnetic anisotropy, although in transition metal complexes it is typically quenched by the ligand field. By…”
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A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier Autor Rechkemmer, Yvonne, Breitgoff, Frauke D., van der Meer, Margarethe, Atanasov, Mihail, Hakl, Michael, Orlita, Milan, Neugebauer, Petr, Neese, Frank, Sarkar, Biprajit, van Slageren, Joris

“…Single-molecule magnets display magnetic bistability of molecular origin, which may one day be exploited in magnetic data storage devices. Recently it was…”
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Magnetic blocking in a linear iron(I) complex Autor Zadrozny, Joseph M., Xiao, Dianne J., Atanasov, Mihail, Long, Gary J., Grandjean, Fernande, Neese, Frank, Long, Jeffrey R.

“…Single-molecule magnets that contain one spin centre may represent the smallest possible unit for spin-based computational devices. Such applications, however,…”
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Slow magnetization dynamics in a series of two-coordinate iron(II) complexes Autor Zadrozny, Joseph M., Atanasov, Mihail, Bryan, Aimee M., Lin, Chun-Yi, Rekken, Brian D., Power, Philip P., Neese, Frank, Long, Jeffrey R.

“…A series of two-coordinate complexes of iron(ii) were prepared and studied for single-molecule magnet behavior. Five of the compounds, Fe[N(SiMe sub(3))(Dipp)]…”
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Spin–phonon couplings in transition metal complexes with slow magnetic relaxation Autor Moseley, Duncan H., Stavretis, Shelby E., Thirunavukkuarasu, Komalavalli, Ozerov, Mykhaylo, Cheng, Yongqiang, Daemen, Luke L., Ludwig, Jonathan, Lu, Zhengguang, Smirnov, Dmitry, Brown, Craig M., Pandey, Anup, Ramirez-Cuesta, A. J., Lamb, Adam C., Atanasov, Mihail, Bill, Eckhard, Neese, Frank, Xue, Zi-Ling

“…Spin–phonon coupling plays an important role in single-molecule magnets and molecular qubits. However, there have been few detailed studies of its nature…”
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Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers Autor Chakarawet, Khetpakorn, Atanasov, Mihail, Marbey, Jonathan, Bunting, Philip C, Neese, Frank, Hill, Stephen, Long, Jeffrey R

“…We present an extensive study of tetranuclear transition-metal cluster compounds M4(NPtBu3)4 and [M4(NPtBu3)4][B(C6F5)4] (M = Ni, Cu; tBu = tert-butyl), which…”
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Effect of Spin-Orbit Coupling on Phonon-Mediated Magnetic Relaxation in a Series of Zero-Valent Vanadium, Niobium, and Tantalum Isocyanide Complexes Autor Chakarawet, Khetpakorn, Atanasov, Mihail, Ellis, John E, Lukens, Wayne W, Young, Victor G, Chatterjee, Ruchira, Neese, Frank, Long, Jeffrey R

“…Spin-vibronic coupling leads to spin relaxation in paramagnetic molecules, and an understanding of factors that contribute to this phenomenon is essential for…”
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Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex Autor Ye, Shengfa, Kupper, Claudia, Meyer, Steffen, Andris, Erik, Navrátil, Rafael, Krahe, Oliver, Mondal, Bhaskar, Atanasov, Mihail, Bill, Eckhard, Roithová, Jana, Meyer, Franc, Neese, Frank

“…In biology, high valent oxo-iron(IV) species have been shown to be pivotal intermediates for functionalization of C-H bonds in the catalytic cycles of a range…”
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Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings Autor Stavretis, Shelby E, Atanasov, Mihail, Podlesnyak, Andrey A, Hunter, Seth C, Neese, Frank, Xue, Zi-Ling

“…Zero-field splitting (ZFS) parameters of nondeuterated metalloporphyrins [Fe(TPP)X] (X = F, Br, I; H₂TPP = tetraphenylporphyrin) have been directly determined…”
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Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes Autor Schweinfurth, David, Krzystek, J, Atanasov, Mihail, Klein, Johannes, Hohloch, Stephan, Telser, Joshua, Demeshko, Serhiy, Meyer, Franc, Neese, Frank, Sarkar, Biprajit

“…Understanding the origin of magnetic anisotropy and having the ability to tune it are essential needs of the rapidly developing field of molecular magnetism…”
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Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS Autor Hahn, Anselm W, Van Kuiken, Benjamin E, Al Samarai, Mustafa, Atanasov, Mihail, Weyhermüller, Thomas, Cui, Yi-Tao, Miyawaki, Jun, Harada, Yoshihisa, Nicolaou, Alessandro, DeBeer, Serena

“…Ligand field spectra provide direct information about the electronic structure of transition metal complexes. However, these spectra are difficult to measure…”
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Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex Autor Al-Afyouni, Malik H, Suturina, Elizaveta, Pathak, Shubhrodeep, Atanasov, Mihail, Bill, Eckhard, DeRosha, Daniel E, Brennessel, William W, Neese, Frank, Holland, Patrick L

“…Hemilabile ligands, which have one donor that can reversibly bind to a metal, are widely used in transition-metal catalysts to create open coordination sites…”
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A theoretical study of zero-field splitting in Fe(IV)S6 (S=1) and Fe(III)S6 (S=1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n=0, 1, 2, 3): The origin of the magnetic anisotropy Autor Atanasov, Mihail, Surawatanawong, Panida, Wieghardt, Karl, Neese, Frank

“…[Display omitted] ► Ab initio based ligand field analysis of the electronic structure of FeIVS6 and FeIIIS6 chelate complexes are reported. ► Magnetic…”
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DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution, and spectroscopy Autor Atanasov, Mihail, Comba, Peter, Martin, Bodo, Müller, Vera, Rajaraman, Gopalan, Rohwer, Heidi, Wunderlich, Steffen

“…Various DFT and ab initio methods, including B3LYP, HF, SORCI, and LF‐density functional theory (DFT), are used to compute the structures, relative…”
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