Lista de obras -

A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions

A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier

artículo científico publicado en 2016

A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state

artículo científico publicado en 2018

A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior

article

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

A well-defined terminal vanadium(III) oxo complex

artículo científico publicado en 2014

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes.

artículo científico publicado en 2017

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

artículo científico publicado en 2018

Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

scientific article published on 29 January 2019

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes

artículo científico publicado en 2011

Dispersion Forces Drive the Formation of Uranium-Alkane Adducts

artículo científico publicado en 2020

Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons

artículo científico publicado en 2017

Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study

artículo científico publicado en 2013

Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)-Komplexes mit 15 Valenzelektronen

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

article by Mihail Atanasov et al published April 2015 in Coordination Chemistry Reviews

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr<sup>3+</sup> Ions in Emeralds

artículo científico publicado en 2021

Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I).

artículo científico publicado en 2015

Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory

scientific article published on 24 January 2020

Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency

artículo científico publicado en 2014

Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex

artículo científico publicado en 2016

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

artículo científico publicado en 2015

Magnetic blocking in a linear iron(I) complex

artículo científico publicado en 2013

Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations

artículo científico publicado en 2017

Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study

artículo científico publicado en 2015

Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

artículo científico publicado en 2015

Mössbauer spectroscopy as a probe of magnetization dynamics in the linear iron(I) and iron(II) complexes [Fe(C(SiMe3)3)2](1-/0.).

artículo científico publicado en 2013

Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory

artículo científico publicado en 2016

Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes

article

Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex

scholarly article by Malik H. Al-Afyouni et al published 12 August 2015 in Journal of the American Chemical Society

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

scientific article published on 12 May 2020

Spin-phonon couplings in transition metal complexes with slow magnetic relaxation.

artículo científico publicado en 2018

Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers

artículo científico publicado en 2020

Synthesis, detailed characterization, and theoretical understanding of mononuclear chromium(III)-containing polyoxotungstates [Cr(III)(HX(V)W₇O₂₈)₂]¹³⁻ (X = P, As) with exceptionally large magnetic anisotropy

artículo científico publicado en 2014

The [U2 F12 ]2- Anion of Sr[U2 F12 ].

artículo científico publicado en 2018

The [U2 F12 ]2− Anion of Sr[U2 F12 ]

The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex

artículo científico publicado en 2015

Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes

artículo científico publicado en 2017

Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes

[OsF6 ]x- : Molecular Models for Spin-Orbit Entangled Phenomena

artículo científico publicado en 2017

Lista de obras de

A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions

A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier

A linear cobalt(II) complex with maximal orbital angular momentum from a non-Aufbau ground state

A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior

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

A well-defined terminal vanadium(III) oxo complex

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes.

Challenges in Multireference Perturbation Theory for the Calculations of the g-Tensor of First-Row Transition-Metal Complexes

Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes

Dispersion Forces Drive the Formation of Uranium-Alkane Adducts

Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons

Electronic structures of octahedral Ni(II) complexes with "click" derived triazole ligands: a combined structural, magnetometric, spectroscopic, and theoretical study

Elektronische Struktur und magnetische Anisotropie eines ungesättigten Cyclopentadienyleisen(I)-Komplexes mit 15 Valenzelektronen

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr<sup>3+</sup> Ions in Emeralds

Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I).

Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation Theory

Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency

Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene-Oxoiron(IV) Complex

Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings.

Magnetic blocking in a linear iron(I) complex

Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations

Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co(II)(XR)4](2-) Single Molecule Magnets: An ab Initio Ligand Field Study

Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study

Mössbauer spectroscopy as a probe of magnetization dynamics in the linear iron(I) and iron(II) complexes [Fe(C(SiMe3)3)2](1-/0.).

Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory

Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes

Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex

Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(i)-viologen dyad assemblies

Spin-phonon couplings in transition metal complexes with slow magnetic relaxation.

Strong Electronic and Magnetic Coupling in M4 (M = Ni, Cu) Clusters via Direct Orbital Interactions between Low-Coordinate Metal Centers

Synthesis, detailed characterization, and theoretical understanding of mononuclear chromium(III)-containing polyoxotungstates [Cr(III)(HX(V)W₇O₂₈)₂]¹³⁻ (X = P, As) with exceptionally large magnetic anisotropy

The [U2 F12 ]2- Anion of Sr[U2 F12 ].

The [U2 F12 ]2− Anion of Sr[U2 F12 ]

The ligand field of the azido ligand: insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex

Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes

Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes

[OsF6 ]x- : Molecular Models for Spin-Orbit Entangled Phenomena