Florian Schiffmann
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Explore the profile of Florian Schiffmann including associated specialties, affiliations and a list of published articles.
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Articles
11
Citations
470
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Recent Articles
1.
Kuhne T, Iannuzzi M, Del Ben M, Rybkin V, Seewald P, Stein F, et al.
J Chem Phys
. 2021 Mar;
152(19):194103.
PMID: 33687235
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel...
2.
Andermatt S, Cha J, Schiffmann F, VandeVondele J
J Chem Theory Comput
. 2016 Jun;
12(7):3214-27.
PMID: 27244103
In this work, methods for the efficient simulation of large systems embedded in a molecular environment are presented. These methods combine linear-scaling (LS) Kohn-Sham (KS) density functional theory (DFT) with...
3.
Schiffmann F, VandeVondele J
J Chem Phys
. 2015 Jul;
142(24):244117.
PMID: 26133420
We present an improved preconditioning scheme for electronic structure calculations based on the orbital transformation method. First, a preconditioner is developed which includes information from the full Kohn-Sham matrix but...
4.
Wittstock M, Rommer P, Schiffmann F, Jugelt K, Stuwe S, Benecke R, et al.
Cell Mol Neurobiol
. 2014 Oct;
35(1):111-4.
PMID: 25283186
Glucocorticosteroids (GCS) are widely used for the treatment of neurological diseases, e.g. multiple sclerosis. High levels of GCS are toxic to the central nervous system and can produce adverse effects....
5.
Zheng Z, Opilik L, Schiffmann F, Liu W, Bergamini G, Ceroni P, et al.
J Am Chem Soc
. 2014 Mar;
136(16):6103-10.
PMID: 24673195
Monolayer sheets have gained attention due to the unique properties derived from their two-dimensional structure. One of the key challenges in sheet modification/synthesis is to exchange integral parts while keeping...
6.
Payamyar P, Kaja K, Ruiz-Vargas C, Stemmer A, Murray D, Johnson C, et al.
Adv Mater
. 2013 Dec;
26(13):2052-8.
PMID: 24347495
Covalent monolayer sheets in 2 hours: spreading of threefold anthracene-equipped shape-persistent and amphiphilic monomers at the air/water interface followed by a short photochemical treatment provides access to infinitely sized, strictly...
7.
Li M, Adem U, McMitchell S, Xu Z, Thomas C, Warren J, et al.
J Am Chem Soc
. 2012 Jan;
134(8):3737-47.
PMID: 22280499
Combining long-range magnetic order with polarity in the same structure is a prerequisite for the design of (magnetoelectric) multiferroic materials. There are now several demonstrated strategies to achieve this goal,...
8.
Jelfs K, Schiffmann F, Jones J, Slater B, Cora F, Cooper A
Phys Chem Chem Phys
. 2011 Oct;
13(45):20081-5.
PMID: 22002581
Porous organic cage crystals can show unique properties, such as switching from being porous to non-porous in the solid state. Conformer interconversion plays a crucial role in this for the...
9.
Schiffmann F, Hutter J, VandeVondele J
J Phys Condens Matter
. 2011 Jun;
20(6):064206.
PMID: 21693868
The acetonitrile/anatase(101) interface can be considered a prototypical interface between an oxide and a polar aprotic liquid, and is common in dye sensitized solar cells. Using first principles molecular dynamics...
10.
Schiffmann F, VandeVondele J, Hutter J, Urakawa A, Wirz R, Baiker A
Proc Natl Acad Sci U S A
. 2010 Mar;
107(11):4830-3.
PMID: 20207948
A highly efficient mechanism for the regeneration of the cis-bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)-ruthenium(II) sensitizing dye (N3) by I(-) in acetonitrile has been identified by using molecular dynamics simulation based on density functional theory....