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10 results
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Page 1
Ab initio molecular dynamics using hybrid density functionals.
Guidon M, Schiffmann F, Hutter J, VandeVondele J. Guidon M, et al. Among authors: schiffmann f. J Chem Phys. 2008 Jun 7;128(21):214104. doi: 10.1063/1.2931945. J Chem Phys. 2008. PMID: 18537412
Atomistic simulations of a solid/liquid interface: a combined force field and first principles approach to the structure and dynamics of acetonitrile near an anatase surface.
Schiffmann F, Hutter J, Vandevondele J. Schiffmann F, et al. J Phys Condens Matter. 2008 Feb 13;20(6):064206. doi: 10.1088/0953-8984/20/6/064206. Epub 2008 Jan 24. J Phys Condens Matter. 2008. PMID: 21693868
Synthesis of two-dimensional analogues of copolymers by site-to-site transmetalation of organometallic monolayer sheets.
Zheng Z, Opilik L, Schiffmann F, Liu W, Bergamini G, Ceroni P, Lee LT, Schütz A, Sakamoto J, Zenobi R, VandeVondele J, Schlüter AD. Zheng Z, et al. Among authors: schiffmann f. J Am Chem Soc. 2014 Apr 23;136(16):6103-10. doi: 10.1021/ja501849y. Epub 2014 Apr 8. J Am Chem Soc. 2014. PMID: 24673195
Efficient preconditioning of the electronic structure problem in large scale ab initio molecular dynamics simulations.
Schiffmann F, VandeVondele J. Schiffmann F, et al. J Chem Phys. 2015 Jun 28;142(24):244117. doi: 10.1063/1.4922988. J Chem Phys. 2015. PMID: 26133420
Combining Linear-Scaling DFT with Subsystem DFT in Born-Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution.
Andermatt S, Cha J, Schiffmann F, VandeVondele J. Andermatt S, et al. Among authors: schiffmann f. J Chem Theory Comput. 2016 Jul 12;12(7):3214-27. doi: 10.1021/acs.jctc.6b00398. Epub 2016 Jun 9. J Chem Theory Comput. 2016. PMID: 27244103
An atomistic picture of the regeneration process in dye sensitized solar cells.
Schiffmann F, Vandevondele J, Hutter J, Urakawa A, Wirz R, Baiker A. Schiffmann F, et al. Proc Natl Acad Sci U S A. 2010 Mar 16;107(11):4830-3. doi: 10.1073/pnas.0913277107. Epub 2010 Mar 5. Proc Natl Acad Sci U S A. 2010. PMID: 20207948 Free PMC article.
A polar corundum oxide displaying weak ferromagnetism at room temperature.
Li MR, Adem U, McMitchell SR, Xu Z, Thomas CI, Warren JE, Giap DV, Niu H, Wan X, Palgrave RG, Schiffmann F, Cora F, Slater B, Burnett TL, Cain MG, Abakumov AM, van Tendeloo G, Thomas MF, Rosseinsky MJ, Claridge JB. Li MR, et al. Among authors: schiffmann f. J Am Chem Soc. 2012 Feb 29;134(8):3737-47. doi: 10.1021/ja208395z. Epub 2012 Feb 15. J Am Chem Soc. 2012. PMID: 22280499 Free PMC article.
Synthesis of a covalent monolayer sheet by photochemical anthracene dimerization at the air/water interface and its mechanical characterization by AFM indentation.
Payamyar P, Kaja K, Ruiz-Vargas C, Stemmer A, Murray DJ, Johnson CJ, King BT, Schiffmann F, Vandevondele J, Renn A, Götzinger S, Ceroni P, Schütz A, Lee LT, Zheng Z, Sakamoto J, Schlüter AD. Payamyar P, et al. Among authors: schiffmann f. Adv Mater. 2014 Apr 2;26(13):2052-8. doi: 10.1002/adma.201304705. Epub 2013 Dec 17. Adv Mater. 2014. PMID: 24347495
Conformer interconversion in a switchable porous organic cage.
Jelfs KE, Schiffmann F, Jones JT, Slater B, Cora F, Cooper AI. Jelfs KE, et al. Among authors: schiffmann f. Phys Chem Chem Phys. 2011 Dec 7;13(45):20081-5. doi: 10.1039/c1cp22527h. Epub 2011 Oct 14. Phys Chem Chem Phys. 2011. PMID: 22002581
Effect of methylprednisolone on mammalian neuronal networks in vitro.
Wittstock M, Rommer PS, Schiffmann F, Jügelt K, Stüwe S, Benecke R, Schiffmann D, Zettl UK. Wittstock M, et al. Among authors: schiffmann f. Cell Mol Neurobiol. 2015 Jan;35(1):111-4. doi: 10.1007/s10571-014-0117-y. Epub 2014 Oct 5. Cell Mol Neurobiol. 2015. PMID: 25283186