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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 ChanChemistry (Weinheim an Der Bergstrasse, Germany)|March 7, 2025
Mimicking the Cu<sub>D</sub> 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.Physical Chemistry Chemical Physics : PCCP|April 17, 2023
Cavity-catalyzed hydrogen transfer dynamics in an entangled molecular ensemble under vibrational strong couplingEric W Fischer, Peter SaalfrankThe Journal of Chemical Physics|July 22, 2022
Cavity-induced non-adiabatic dynamics and spectroscopy of molecular rovibrational polaritons studied by multi-mode quantum modelsEric W Fischer, Peter SaalfrankThe Journal of Chemical Physics|October 9, 2021
A thermofield-based multilayer multiconfigurational time-dependent Hartree approach to non-adiabatic quantum dynamics at finite temperatureEric W Fischer, Peter SaalfrankJournal of Chemical Theory and Computation|October 4, 2023
Beyond Cavity Born-Oppenheimer: On Nonadiabatic Coupling and Effective Ground State Hamiltonians in Vibro-Polaritonic ChemistryEric W Fischer, Peter SaalfrankThe Journal of Chemical Physics|March 16, 2021
Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavitiesEric W Fischer, Peter SaalfrankRSC Advances|April 15, 2022
Synthesis of an Fe(terpy-cage)<sub>2</sub> dumbbellFrederic Dournel, Massoud Koshan, Philipp Woite, et al.Pageof 6