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. 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 Cu 2 BaGe 1- x Sn x Se 4.” Chemistry of Materials, vol. 30, no. 18, Sept. 2018, pp. 6566–74. Scopus, doi:10.1021/acs.chemmater.8b03380. 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

Lazauskas, T., et al. “Thermodynamically accessible titanium clusters Ti :N , N = 2-32.” Physical Chemistry Chemical Physics, vol. 20, no. 20, Jan. 2018, pp. 13962–73. Scopus, doi:10.1039/c8cp00406d. Full Text

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.