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The ORCA program system
An overview of the current possibilities of ORCA is provided and its efficiency is documents. Expand
Density functional theory
An overview of the properties that can be calculated with DFT, such as geometries, energies, reaction mechanisms, and spectroscopic properties, is provided. Expand
Software update: the ORCA program system, version 4.0
This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the first article in 2012. WIREs Comput MolExpand
Geometric and electronic structure/function correlations in non-heme iron enzymes.
A detailed molecular mechanism has been proposed for IPNS based on spectroscopic and crystallographic studies and the role of cosubstrate ascorbate is proposed to reduce the toxic peroxo byproduct to water. Expand
Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state.
It is shown that the oxygen evolving complex in the S(2) state exists in two energetically similar and interconvertible forms: one form corresponds to the multiline g=2.0 EPR signal and the other to the g≥4.1 signals. Expand
Mechanism of the six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase.
A working hypothesis for the reaction mechanism of this multiheme enzyme which carries a novel lysine-coordinated heme group (Fe-Lys) is presented and it is proposed that nitrite reduction starts with a heterolytic cleavage of the N-O bond. Expand
An efficient and near linear scaling pair natural orbital based local coupled cluster method.
This work redesigns the LPNO-CCSD method with a new method based on the combination of the concepts of PNOs and projected atomic orbitals (PAOs), which is as accurate as the original method while leading to computational savings exceeding one order of magnitude for larger systems. Expand
Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation
Frequency, multidimensional magnetic resonance spectroscopy reveals that all four manganese ions of the catalyst are structurally and electronically similar immediately before the final oxygen evolution step; they all exhibit a 4+ formal oxidation state and octahedral local geometry. Expand
Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions.
The present results impose limits for the total charge and the proton configuration of the OEC in the S(2) state, with implications for the cascade of events in the Kok cycle and for the water splitting mechanism. Expand
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
Abstract In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by differentExpand