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16 results
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Transport in proton conductors for fuel-cell applications: simulations, elementary reactions, and phenomenology.
Kreuer KD, Paddison SJ, Spohr E, Schuster M. Kreuer KD, et al. Among authors: spohr e. Chem Rev. 2004 Oct;104(10):4637-78. doi: 10.1021/cr020715f. Chem Rev. 2004. PMID: 15669165 No abstract available.
Sampling excited state dynamics: influence of HOOP mode excitations in a retinal model.
Klaffki N, Weingart O, Garavelli M, Spohr E. Klaffki N, et al. Among authors: spohr e. Phys Chem Chem Phys. 2012 Nov 7;14(41):14299-305. doi: 10.1039/c2cp41994g. Phys Chem Chem Phys. 2012. PMID: 23000918
Ab initio molecular dynamics of proton networks in narrow polymer electrolyte pores.
Ilhan MA, Spohr E. Ilhan MA, et al. Among authors: spohr e. J Phys Condens Matter. 2011 Jun 15;23(23):234104. doi: 10.1088/0953-8984/23/23/234104. Epub 2011 May 25. J Phys Condens Matter. 2011. PMID: 21613694
Ion mobility and clustering of sodium hydroxybenzoates in aqueous solutions: a molecular dynamics simulation study.
Gujt J, Podlipnik Č, Bešter-Rogač M, Spohr E. Gujt J, et al. Among authors: spohr e. Phys Chem Chem Phys. 2014 Sep 28;16(36):19314-26. doi: 10.1039/c4cp02425g. Phys Chem Chem Phys. 2014. PMID: 25099487
Structure and Stability of Long Rod-like Dodecyltrimethylammonium Chloride Micelles in Solutions of Hydroxybenzoates: A Molecular Dynamics Simulation Study.
Gujt J, Bešter-Rogač M, Spohr E. Gujt J, et al. Among authors: spohr e. Langmuir. 2016 Aug 16;32(32):8275-86. doi: 10.1021/acs.langmuir.6b02076. Epub 2016 Aug 2. Langmuir. 2016. PMID: 27442259
Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach.
Kenmoe S, Lisovski O, Piskunov S, Bocharov D, Zhukovskii YF, Spohr E. Kenmoe S, et al. Among authors: spohr e. J Phys Chem B. 2018 May 31;122(21):5432-5440. doi: 10.1021/acs.jpcb.7b11697. Epub 2018 Apr 11. J Phys Chem B. 2018. PMID: 29596747
Double layer effects in a model of proton discharge on charged electrodes.
Wiebe J, Spohr E. Wiebe J, et al. Among authors: spohr e. Beilstein J Nanotechnol. 2014 Jul 7;5:973-82. doi: 10.3762/bjnano.5.111. eCollection 2014. Beilstein J Nanotechnol. 2014. PMID: 25161833 Free PMC article.
Molecular dynamics simulation of the association of nonpolar spheres in water.
Spohr E, Henderson D. Spohr E, et al. J Colloid Interface Sci. 2002 Feb 15;246(2):316-20. doi: 10.1006/jcis.2001.8024. J Colloid Interface Sci. 2002. PMID: 16290417
Developing adaptive QM/MM computer simulations for electrochemistry.
Dohm S, Spohr E, Korth M. Dohm S, et al. Among authors: spohr e. J Comput Chem. 2017 Jan 5;38(1):51-58. doi: 10.1002/jcc.24513. Epub 2016 Oct 28. J Comput Chem. 2017. PMID: 27792250
Proton transfer to charged platinum electrodes. A molecular dynamics trajectory study.
Wilhelm F, Schmickler W, Spohr E. Wilhelm F, et al. Among authors: spohr e. J Phys Condens Matter. 2010 May 5;22(17):175001. doi: 10.1088/0953-8984/22/17/175001. Epub 2010 Mar 23. J Phys Condens Matter. 2010. PMID: 21393659
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