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Journal of Chemical Theory and Computation|July 8, 2026
An Uncontracted Epstein-Nesbet Perturbation Theory Approximation to SC-NEVPT2 Based on Spin-Pure Selected CI Wave FunctionsMihkel Ugandi, Michael Roemelt
Physical Chemistry Chemical Physics : PCCP|July 17, 2024
The trials and triumphs of modelling X-ray absorption spectra of transition metal phthalocyaninesEsma Birsen Boydas, Michael Roemelt
The Journal of Chemical Physics|November 4, 2025
Cavity-modified Zeeman effect via spin-polariton formationEric W Fischer, Michael Roemelt
Chemical Reviews|January 11, 2018
Homogeneously Catalyzed Electroreduction of Carbon Dioxide-Methods, Mechanisms, and CatalystsRobert Francke, Benjamin Schille, Michael Roemelt
Journal of Chemical Theory and Computation|December 7, 2017
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese ComplexMichael Roemelt, Vera Krewald, Dimitrios A Pantazis
Physical Chemistry Chemical Physics : PCCP|March 30, 2026
Nucleophilic substitution at silicon under vibrational strong coupling: refined insights from a high-level ab initio perspectiveNiels-Ole Frerick, Michael Roemelt, Eric W Fischer
The Journal of Chemical Physics|June 3, 2016
A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctionsMichael Roemelt, Sheng Guo, Garnet K-L Chan
Chemistry (Weinheim an Der Bergstrasse, Germany)|March 7, 2025
Mimicking the CuD Site of pMMO via a Copper Cage-ComplexShunyi Miao, Leon Gerndt, Michael Roemelt, et al.
The Journal of Chemical Physics|June 8, 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopyMichael Roemelt, Dimitrios Maganas, Serena DeBeer, et al.
Inorganic Chemistry|November 17, 2020
Modulating Effect of Ligand Charge on the Electronic Properties of 2Ni-2S Structures and Implications for Biological 2M-2S SitesAndreas Berkefeld, Michael Roemelt, Christina Römelt, et al.
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