Review on the QM/MM methodologies and their application to metalloproteins
The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
N-heterocyclic carbenes as bridgehead donors in metal pincer complexes
Rigid terdentate 'pincer'ligands containing a bridgehead N-heterocyclic carbene (NHC)
donor attract considerable interest as spectators in transition metal complexes with broad …
donor attract considerable interest as spectators in transition metal complexes with broad …
Say no to optimization: A nonorthogonal quantum eigensolver
A balanced description of both static and dynamic correlations in electronic systems with
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …
nearly degenerate low-lying states presents a challenge for multiconfigurational methods on …
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2 (SCH3) 4] 2–, 3–, 4–,[Fe2S2 …
Iron–sulfur clusters are crucial for biological electron transport and catalysis. Obtaining
accurate geometries, energetics, manifolds of their excited electronic states, and reduction …
accurate geometries, energetics, manifolds of their excited electronic states, and reduction …
Density matrix renormalization group with dynamical correlation via adiabatic connection
The quantum chemical version of the density matrix renormalization group (DMRG) method
has established itself as one of the methods of choice for calculations of strongly correlated …
has established itself as one of the methods of choice for calculations of strongly correlated …
Quasilocal entanglement across the Mott-Hubbard transition
The possibility to directly measure, in a cold-atom quantum simulator, the von Neumann
entropy and mutual information between a site and its environment opens new perspectives …
entropy and mutual information between a site and its environment opens new perspectives …
Dynamic Correlation on the Adaptive Sampling Configuration Interaction (ASCI) Reference Function: ASCI-DSRG-MRPT2
JW Park - Journal of Chemical Theory and Computation, 2023 - ACS Publications
A balanced description of static and dynamic electron correlations is at the heart of quantum
chemical methods. To obtain accurate results in strongly correlated systems using wave …
chemical methods. To obtain accurate results in strongly correlated systems using wave …
[4Fe–4S]-Mediated Proton-Coupled Electron Transfer Enables the Efficient Degradation of Chloroalkenes by Reductive Dehalogenases
Reductive dehalogenases (RDases) are key enzymes involved in the degradation of
organohalide compounds. Despite extensive experimental and computational studies, the …
organohalide compounds. Despite extensive experimental and computational studies, the …
Characterization of the Geometrical and Electronic Structures of the Active Site and Its Effects on the Surrounding Environment in Reduced High-Potential Iron–Sulfur …
The high-potential iron–sulfur protein (HiPIP) is an electron-transporting protein that
functions in the photosynthetic electron-transfer system and possesses a cubane-type [4Fe …
functions in the photosynthetic electron-transfer system and possesses a cubane-type [4Fe …
Chelate Complexes of 3d Transition Metal Ions─ A Challenge for Electronic-Structure Methods?
L Hehn, P Deglmann, M Kühn - Journal of Chemical Theory and …, 2024 - ACS Publications
Different electronic-structure methods were assessed for their ability to predict two important
properties of the industrially relevant chelating agent nitrilotriacetic acid (NTA): its selectivity …
properties of the industrially relevant chelating agent nitrilotriacetic acid (NTA): its selectivity …