D. Maganas

发表

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

F. Neese, Anneke Dittmer, Róbert Izsák, 2019, Inorganic chemistry.

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.

F. Neese, R. Schlögl, M. Hävecker, 2013, Physical chemistry chemical physics : PCCP.

Theoretical analysis of the spin Hamiltonian parameters in Co(II)S4 complexes, using density functional theory and correlated ab initio methods.

F. Neese, S. Sottini, P. Kyritsis, 2011, Inorganic chemistry.

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

F. Neese, M. Atanasov, D. Maganas, 2019, Journal of the American Chemical Society.

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

S. DeBeer, B. V. Van Kuiken, D. Maganas, 2016, Inorganic chemistry.

Synthesis of Chalcogenidoimidodiphosphinato–RhI Complexes and DFT Investigation of Their Catalytic Activation in Olefin Hydroformylation

D. Symeonidis, P. Kyritsis, D. Maganas, 2013 .

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

F. Neese, R. Schlögl, M. Hävecker, 2014, Physical chemistry chemical physics : PCCP.

Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective

F. Neese, P. Schmidt, D. Maganas, 2022, Journal of the American Chemical Society.

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

F. Neese, R. Schlögl, A. Trunschke, 2017, Chemical science.

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.

N. Robertson, S. Staniland, P. Kyritsis, 2006, Dalton transactions.

Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation.

F. Neese, W. Wernsdorfer, P. Kyritsis, 2020, Inorganic chemistry.

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

F. Neese, Max A Verkamp, Josh Vura-Weis, 2018, Journal of chemical theory and computation.

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

F. Neese, S. DeBeer, D. Maganas, 2014, Inorganic chemistry.

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.

Alexander M. Whyte, F. Neese, N. Robertson, 2012, Inorganic chemistry.

Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K$$\varvec{\beta} $$β emission spectra

Christopher J. Pollock, Serena DeBeer, C. Pollock, 2016, Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry.

Kβ X‐Ray Emission Spectroscopic Study of a Second‐Row Transition Metal (Mo) and Its Application to Nitrogenase‐Related Model Complexes

S. DeBeer, D. Maganas, Jeremy P McGale, 2020, Angewandte Chemie.

Kβ X‐Ray Emission Spectroscopic Study of a Second‐Row Transition Metal (Mo) and Its Application to Nitrogenase‐Related Model Complexes

S. DeBeer, D. Maganas, Jeremy P McGale, 2020, Angewandte Chemie.

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

F. Neese, M. Atanasov, D. Maganas, 2015, Inorganic chemistry.

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

S. Sottini, P. Kyritsis, D. Maganas, 2012, Journal of magnetic resonance.

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.

N. Robertson, A. Terzis, V. Psycharis, 2011, Dalton transactions.

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

Frank Neese, Serena DeBeer, F. Neese, 2013, The Journal of chemical physics.

Electronic and magnetic properties of the binuclear [Mn2{(OPPh2)2N}4] complex, as revealed by magnetometry, EPR and density functional broken-symmetry studies

P. Kyritsis, D. Maganas, Y. Sanakis, 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.

Frank Neese, Eckhard Bill, Stephen Hill, 2017, Inorganic 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.

F. Neese, J. Kowalska, S. DeBeer, 2018, Journal of chemical theory and computation.

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

F. Neese, S. DeBeer, D. Maganas, 2017, Inorganic chemistry.

Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt}

C. Pollock, J. Kowalska, S. DeBeer, 2016, JBIC Journal of Biological Inorganic Chemistry.

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

Frank Neese, Eckhard Bill, Mihail Atanasov, 2015 .

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

A. Terzis, C. Raptopoulou, P. Kyritsis, 2008, Inorganic chemistry.

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

F. Neese, M. Dressel, P. Kyritsis, 2015, Journal of the American Chemical Society.

Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

J. Yano, Emily Y. Tsui, T. Agapie, 2014, Inorganic chemistry.

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

F. Neese, J. Kowalska, S. DeBeer, 2019, The Journal of chemical physics.

Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

F. Neese, Anneke Dittmer, D. Maganas, 2020, Journal of chemical theory and computation.

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

F. Neese, R. Schlögl, S. DeBeer, 2014 .

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

Frank Neese, Karsten Reuter, Harald Oberhofer, 2016, The journal of physical chemistry letters.

Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics.

F. Neese, D. Maganas, Nicolás O Foglia, 2023, The Journal of chemical physics.

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.

F. Neese, J. Kowalska, S. DeBeer, 2020, The Journal of chemical physics.

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

F. Neese, S. DeBeer, D. Maganas, 2018, The journal of physical chemistry. A.

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

Frank Neese, Robert Schlögl, Annette Trunschke, 2016, Faraday discussions.

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.

F. Neese, N. Robertson, S. Staniland, 2010, Inorganic chemistry.

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

S. Sottini, P. Kyritsis, D. Maganas, 2010, Inorganic chemistry.

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.

S. Sottini, P. Kyritsis, D. Maganas, 2009, Physical chemistry chemical physics : PCCP.

Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes.

F. Neese, K. Takano, C. Daniel, 2023, The Journal of chemical physics.

F. Neese, R. Schlögl, M. Hävecker, 2013, Physical chemistry chemical physics : PCCP.

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

F. Neese, M. Dressel, P. Kyritsis, 2015, Journal of the American Chemical Society.

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

F. Neese, R. Schlögl, A. Trunschke, 2016, Faraday discussions.

Ligands that enforce unnatural stereospinomers.

S. Alvarez, P. Kyritsis, D. Maganas, 2008, Dalton transactions.