Faculty Profiles

Volker Blum



Ph.D., Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany) 2001

Liu, Chi, et al. “Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.Physical Review Letters, vol. 121, no. 14, Oct. 2018, p. 146401. Epmc, doi:10.1103/physrevlett.121.146401. Full Text

Wessler, G. C., et al. “Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4.” Chemistry of Materials, vol. 30, no. 18, Sept. 2018, pp. 6566–74. Scopus, doi:10.1021/acs.chemmater.8b03380. Full Text

Lazauskas, Tomas, et al. “Thermodynamically accessible titanium clusters TiN, N = 2-32.Physical Chemistry Chemical Physics : Pccp, vol. 20, no. 20, May 2018, pp. 13962–73. Epmc, doi:10.1039/c8cp00406d. Full Text

Yu, V. W. Z., et al. “ELSI: A unified software interface for Kohn–Sham electronic structure solvers.” Computer Physics Communications, vol. 222, Jan. 2018, pp. 267–85. Scopus, doi:10.1016/j.cpc.2017.09.007. Full Text Open Access Copy

Sinstein, Markus, et al. “Efficient Implicit Solvation Method for Full Potential DFT.Journal of Chemical Theory and Computation, vol. 13, no. 11, Nov. 2017, pp. 5582–603. Epmc, doi:10.1021/acs.jctc.7b00297. Full Text

Zhu, T., et al. “I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics.” Chemistry of Materials, vol. 29, no. 18, Sept. 2017, pp. 7868–79. Scopus, doi:10.1021/acs.chemmater.7b02638. Full Text

Huhn, W. P., and V. Blum. “One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory.” Physical Review Materials, vol. 1, no. 3, Aug. 2017. Scopus, doi:10.1103/PhysRevMaterials.1.033803. Full Text

Zhou, Zijian, et al. “Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields.The Journal of Physical Chemistry Letters, vol. 8, no. 13, July 2017, pp. 3008–14. Epmc, doi:10.1021/acs.jpclett.7b00987. Full Text

Lau, V. W. H., et al. “Urea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering.” Advanced Energy Materials, vol. 7, no. 12, June 2017. Scopus, doi:10.1002/aenm.201602251. Full Text

Shin, Donghyeop, et al. “Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber.Advanced Materials (Deerfield Beach, Fla.), vol. 29, no. 24, June 2017. Epmc, doi:10.1002/adma.201606945. Full Text


Baldauf, C., et al. “How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides.” Aip Conference Proceedings, vol. 1618, 2014, pp. 119–20. Scopus, doi:10.1063/1.4897692. Full Text

Baldauf, Carsten, et al. “Is there a Beta-Peptide Equivalent of the Alpha-Helix?Biophysical Journal, vol. 106, no. 2, Elsevier BV, 2014, pp. 654a-654a. Crossref, doi:10.1016/j.bpj.2013.11.3621. Full Text

Blum, Volker. “Materials and nanostructures, the all-electron way: FHI-aims.” Abstracts of Papers of the American Chemical Society, vol. 246, AMER CHEMICAL SOC, 2013.

Rossi, Mariana, et al. “Benchmarking the Water-Peptide Interaction.” Biophysical Journal, vol. 104, no. 2, Elsevier BV, 2013, pp. 68a-68a. Crossref, doi:10.1016/j.bpj.2012.11.414. Full Text

Schubert, Franziska, et al. “How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+.” Biophysical Journal, vol. 104, no. 2, Elsevier BV, 2013, pp. 55a-55a. Crossref, doi:10.1016/j.bpj.2012.11.343. Full Text

Baldauf, Carsten, et al. “Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy.” Biophysical Journal, vol. 102, no. 3, Elsevier BV, 2012, pp. 46a-46a. Crossref, doi:10.1016/j.bpj.2011.11.280. Full Text

Blum, Volker. “Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits.” Abstracts of Papers of the American Chemical Society, vol. 242, AMER CHEMICAL SOC, 2011.