List of works - Michael Roemelt

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

scientific article published on May 28, 2013

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.

scientific article

Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory

scientific article published on 24 May 2019

An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin state

scientific article published on 29 July 2020

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

article

EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N-, NH).

scientific article published in June 2017

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

scientific article

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function ⬇️

scientific article published on April 2, 2013

Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)).

scientific article published on June 2010

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

Homogeneously Catalyzed Electroreduction of Carbon Dioxide-Methods, Mechanisms, and Catalysts.

scientific article published on 10 January 2018

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

scientific article

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions

scientific article published on August 2011

Modulating Effect of Ligand Charge on the Electronic Properties of 2Ni-2S Structures and Implications for Biological 2M-2S Sites

scientific article published on 17 November 2020

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.

scientific article published in July 2015

Synthesis and Characterization of a Brønsted Pair Functionalized Shape-Persistent Macrocycle

scientific article published on 25 August 2015

Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine.

scientific article published on 11 August 2017

X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor

scientific article

List of works by Michael Roemelt

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 projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions.

Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory

An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin state

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

EPR/ENDOR and Theoretical Study of the Jahn-Teller-Active [HIPTN3N]MoVL Complexes (L = N-, NH).

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function ⬇️

Experimental and theoretical EPR study of Jahn-Teller-active [HIPTN(3)N]MoL complexes (L = N(2), CO, NH(3)).

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

Homogeneously Catalyzed Electroreduction of Carbon Dioxide-Methods, Mechanisms, and Catalysts.

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

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions

Modulating Effect of Ligand Charge on the Electronic Properties of 2Ni-2S Structures and Implications for Biological 2M-2S Sites

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors.

Synthesis and Characterization of a Brønsted Pair Functionalized Shape-Persistent Macrocycle

Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine.

X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor