Search Results - "Malkin, Elena"

Relativistic four-component calculations of electronic g-tensors in the matrix Dirac–Kohn–Sham framework by Repiský, Michal, Komorovský, Stanislav, Malkin, Elena, Malkina, Olga L., Malkin, Vladimir G.

“…Relativistic four-component DFT approach is developed and applied for calculations of EPR g-tensors of transition metal complexes including [WO(bdt) 2] − (bdt…”
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The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the (119)Sn Absolute Shielding by Malkin, Elena, Komorovsky, Stanislav, Repisky, Michal, Demissie, Taye B, Ruud, Kenneth

“…We demonstrate that the apparent disagreement between experimental determinations and four-component relativistic calculations of the absolute shielding…”
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Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin–Rotation Constants: Relativistic Effects in p‑Block Hydrides by Komorovsky, Stanislav, Repisky, Michal, Malkin, Elena, Demissie, Taye B, Ruud, Kenneth

“…We present an implementation of the nuclear spin–rotation (SR) constants based on the relativistic four-component Dirac–Coulomb Hamiltonian. This formalism has…”
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NMR shielding and spin-rotation constants in XCO (X = Ni, Pd, Pt) molecules by Demissie, Taye B., Jaszuński, Michał, Malkin, Elena, Komorovský, Stanislav, Ruud, Kenneth

“…Ab initio nonrelativistic and four-component relativistic DFT (density functional theory) methods are combined to study the spin-rotation and absolute nuclear…”
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Unraveling σ and π Effects on Magnetic Anisotropy in cis-NiA 4 B 2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling by Charron, Gaëlle, Malkin, Elena, Rogez, Guillaume, Batchelor, Luke J, Mazerat, Sandra, Guillot, Régis, Guihéry, Nathalie, Barra, Anne-Laure, Mallah, Talal, Bolvin, Hélène

“…By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated…”
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Unraveling [sigma] and [pi] Effects on Magnetic Anisotropy in cis-NiA4B2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling by Charron, Gaëlle, Malkin, Elena, Rogez, Guillaume, Batchelor, Luke J, Mazerat, Sandra, Guillot, Régis, Guihery, Nathalie, Barra, Anne-Laure, Mallah, Talal, Bolvin, Hélène

“…By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated…”
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Unraveling σ and π Effects on Magnetic Anisotropy in cis-NiA4B2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling by Charron, Gaëlle, Malkin, Elena, Rogez, Guillaume, Batchelor, Luke J., Mazerat, Sandra, Guillot, Régis, Guihéry, Nathalie, Barra, Anne-Laure, Mallah, Talal, Bolvin, Hélène

“…By using complementary experimental techniques and first‐principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated…”
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Unraveling sigma and pi Effects on Magnetic Anisotropy in cis-NiA sub(4)B sub(2) Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling by Charron, Gaeelle, Malkin, Elena, Rogez, Guillaume, Batchelor, Luke J, Mazerat, Sandra, Guillot, Regis, Guihery, Nathalie, Barra, Anne-Laure, Mallah, Talal, Bolvin, Helene

“…By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated…”
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The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119 Sn Absolute Shielding by Malkin, Elena, Komorovsky, Stanislav, Repisky, Michal, Demissie, Taye B., Ruud, Kenneth

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Unraveling σ and π Effects on Magnetic Anisotropy in cis-NiA4 B2 Complexes: Magnetization, HF-HFEPR Studies, First-Principles Calculations, and Orbital Modeling by Charron, Gaëlle, Malkin, Elena, Rogez, Guillaume, Batchelor, Luke J, Mazerat, Sandra, Guillot, Régis, Guihéry, Nathalie, Barra, Anne-Laure, Mallah, Talal, Bolvin, Hélène

“…By using complementary experimental techniques and first-principles theoretical calculations, magnetic anisotropy in a series of five hexacoordinated…”
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The Absolute Shielding Constants of Heavy Nuclei: Resolving the Enigma of the 119Sn Absolute Shielding by Malkin, Elena, Komorovsky, Stanislav, Repisky, Michal, Demissie, Taye B, Ruud, Kenneth

“…We demonstrate that the apparent disagreement between experimental determinations and four-component relativistic calculations of the absolute shielding…”
Get full text