Lista de obras - Dimitrios Maganas - Dominio Público Uruguay

A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.

artículo científico publicado en 2017

A W-band pulsed EPR/ENDOR study of Co(II)S(4) coordination in the Co[(SPPh(2))(SP(i)Pr(2))N](2) complex

artículo científico publicado en 2009

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy

artículo científico publicado en 2013

A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x

artículo científico publicado en 2017

A multifrequency high-field electron paramagnetic resonance study of Co(II)S(4) coordination.

artículo científico publicado en 2010

A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry

artículo científico publicado en 2016

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

artículo científico publicado en 2018

Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

scientific article published on 26 June 2019

Ca K-edge XAS as a probe of calcium centers in complex systems.

artículo científico publicado en 2014

Catalyst design from theory to practice: general discussion

artículo científico publicado en 2016

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules

scientific article published on 01 March 2019

Conversion of tetrahedral to octahedral structures upon solvent coordination: studies on the M[(OPPh2)(SePPh2)N]2(M = Co, Ni) and [Ni{(OPPh2)(EPPh2)N}2(dmf)2] (E = S, Se) complexes

artículo científico publicado en 2010

Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex.

artículo científico publicado en 2015

Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectra

artículo científico publicado en 2016

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 calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

article

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

artículo científico publicado en 2022

High-frequency EPR study of the high-spin FeII complex Fe[(SPPh2)2N]2.

artículo científico publicado en 2012

Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry

artículo científico publicado en 2012

Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes

artículo científico publicado en 2018

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

artículo científico publicado en 2014

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

Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering

artículo científico publicado en 2016

Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes

artículo científico publicado en 2020

Ni[(EPiPr2)2N]2 complexes: stereoisomers (E = Se) and square-planar coordination (E = Te).

artículo científico publicado en 2008

Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

artículo científico publicado en 2018

Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems

scientific article published on 16 July 2018

Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids

artículo científico publicado en 2014

Structural, spectroscopic and magnetic properties of M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or iPr. Covalency of M-S bonds from experimental data and theoretical calculations

artículo científico publicado en 2006

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

artículo científico publicado en 2016

Tetrahedral and square planar Ni[(SPR(2))(2)N](2) complexes, R = Ph & (i)Pr revisited: experimental and theoretical analysis of interconversion pathways, structural preferences, and spin delocalization

artículo científico publicado en 2010

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods

article

Lista de obras de Dimitrios Maganas

A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study.

A W-band pulsed EPR/ENDOR study of Co(II)S(4) coordination in the Co[(SPPh(2))(SP(i)Pr(2))N](2) complex

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy

A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVO x

A multifrequency high-field electron paramagnetic resonance study of Co(II)S(4) coordination.

A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry

Ab Initio Wave Function-Based Determination of Element Specific Shifts for the Efficient Calculation of X-ray Absorption Spectra of Main Group Elements and First Row Transition Metals

Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

Ca K-edge XAS as a probe of calcium centers in complex systems.

Catalyst design from theory to practice: general discussion

Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl4]2-/1- molecules

Conversion of tetrahedral to octahedral structures upon solvent coordination: studies on the M[(OPPh2)(SePPh2)N]2(M = Co, Ni) and [Ni{(OPPh2)(EPPh2)N}2(dmf)2] (E = S, Se) complexes

Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni(II)Se4 Coordination Complex.

Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectra

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

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects

High-frequency EPR study of the high-spin FeII complex Fe[(SPPh2)2N]2.

Investigating magnetostructural correlations in the pseudooctahedral trans-[Ni(II){(OPPh2)(EPPh2)N}2(sol)2] complexes (E = S, Se; sol = DMF, THF) by magnetometry, HFEPR, and ab initio quantum chemistry

Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

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.

Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering

Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V(IV)/V(III) complexes

Ni[(EPiPr2)2N]2 complexes: stereoisomers (E = Se) and square-planar coordination (E = Te).

Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

Restricted Open-Shell Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems

Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids

Structural, spectroscopic and magnetic properties of M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or iPr. Covalency of M-S bonds from experimental data and theoretical calculations

Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110).

Tetrahedral and square planar Ni[(SPR(2))(2)N](2) complexes, R = Ph & (i)Pr revisited: experimental and theoretical analysis of interconversion pathways, structural preferences, and spin delocalization

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods