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- Schreiner, Eduard, et al. Show all 5 Authors
- Proceedings of the National Academy of Sciences of the United States of America 2007 v.104 no.52 pp. 20725-20730
- Anabaena; ambient temperature; hydrogen bonding; molecular dynamics
- ... A mixed quantum/classical investigation of the dynamical magnetostructural properties, that is, "magnetodynamics," of oxidized Anabaena PCC7119 ferredoxin is carried out at room temperature in two distinct conformational states. This protein hosts a [2Fe-2S] cluster in which two iron centers are antiferromagnetically coupled to an overall low-spin electronic ground state that has a genuine multire ...
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- Schreiner, Eduard, et al. Show all 6 Authors
- The Journal of Physical Chemistry C 2016 v.120 no.20 pp. 10849-10856
- field methods; gases; physical chemistry
- ... In this paper we present a powerful extension of the reactive force field method ReaxFF, which we call ReaxFF⁺. It combines the charge equilibrium scheme with the bond order principle. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. It allows reactive molecular dynamic simulations in ionic gases and liquids. To demonstrate the accuracy o ...