Volker Blum

Research Themes

Computation & Artificial Intelligence, Energy Systems & Materials

Education

• Dr. rer. nat. Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany), 2001

Positions

• Rooney Family Associate Professor of Mechanical Engineering and Materials Science
• Associate Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science
• Associate Dean for Research and Infrastructure in the Pratt School of Engineering
• Associate Professor of Chemistry

Awards, Honors, and Distinctions

• Outstanding Referee of the Physical Review journals. APS. 2016
• August-Wilhelm-Scheer Visiting Professorship. Technical University of Munich. 2016
• Staedtler Foundation Prize. Staedtler Foundation. 2002

Courses Taught

• ME 591: Research Independent Study in Mechanical Engineering or Material Science
• ME 560S: Materials Science and Engineering Seminar
• ME 511: Computational Materials Science
• ME 491: Special Projects in Mechanical Engineering
• ME 221L: Structure and Properties of Solids

Publications

• Sercel PC, Hautzinger MP, Song R, Blum V, Beard MC. Optical Activity of Chiral Excitons. Advanced materials (Deerfield Beach, Fla). 2025 Jan;e2415901.
• Zhou R, Yao Y, Blum V, Ren X, Kanai Y. All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems. Journal of chemical theory and computation. 2025 Jan;21(1):291–306.
• Blum V, Asahi R, Autschbach J, Bannwarth C, Bihlmayer G, Blügel S, et al. Roadmap on methods and software for electronic structure based simulations in chemistry and materials. Electronic Structure. 2024 Dec 1;6(4).
• Chakraborty R, Sercel PC, Qin X, Mitzi DB, Blum V. Design of Two-Dimensional Hybrid Perovskites with Giant Spin Splitting and Persistent Spin Textures. Journal of the American Chemical Society. 2024 Dec;146(50):34811–21.
• Ray CE, Yao Y, Galinat SL, Addison B, Blum V, Maughan AE. Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li₆PS₅CN. Chemistry of materials : a publication of the American Chemical Society. 2024 Oct;36(19):9424–41.
• Bauer S, Benner P, Bereau T, Blum V, Boley M, Carbogno C, et al. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering. 2024 Sep 1;32(6).
• Xie Y, Koknat G, Weadock NJ, Wang X, Song R, Toney MF, et al. Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach. Journal of the American Chemical Society. 2024 Aug;146(32):22509–21.
• Kokott S, Merz F, Yao Y, Carbogno C, Rossi M, Havu V, et al. Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of chemical physics. 2024 Jul;161(2):024112.
• Xie Y, Hewa-Walpitage H, Morgenstein J, Blum V, Vardeny ZV, Mitzi DB. Homochiral and Heterochiral Cation Mixing in 2D Perovskites for Enhanced Structural Asymmetry and Spin Splitting. ACS Materials Letters. 2024 Jul 1;6(7):3161–7.
• Laasner R, Mandzhieva I, Huhn WP, Colell J, Yu VWZ, Warren WS, et al. Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations. Electronic Structure. 2024 Jun 1;6(2).
• Kokott S, Merz F, Yao Y, Carbogno C, Rossi M, Havu V, et al. Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms. 2024.
• Wang T, McWhorter TM, McKeown Wessler GC, Yao Y, Song R, Mitzi DB, et al. Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors. Chemistry of Materials. 2024 Jan 9;36(1):340–57.
• Heine D, Yu HC, Blum V. Benchmark thermodynamic analysis of methylammonium lead iodide decomposition from first principles. JPhys Energy. 2024 Jan 1;6(1).
• Park JY, Song R, Liang J, Jin L, Wang K, Li S, et al. Thickness control of organic semiconductor-incorporated perovskites. Nature chemistry. 2023 Dec;15(12):1745–53.
• Xu J, Zhou R, Blum V, Li TE, Hammes-Schiffer S, Kanai Y. First-Principles Approach for Coupled Quantum Dynamics of Electrons and Protons in Heterogeneous Systems. Physical review letters. 2023 Dec;131(23):238002.
• Maughan AE, Koknat G, Sercel PC, Jana MK, Brunecky R, Mitzi DB, et al. Impact of Chiral Symmetry Breaking on Spin-Texture and Lone Pair Expression in Chiral Crystals of Hybrid Antimony and Bismuth Halides. Chemistry of Materials. 2023 Nov 14;35(21):9086–101.
• Chakraborty R, Blum V. Curated materials data of hybrid perovskites: approaches and potential usage. Trends in Chemistry. 2023 Oct 1;5(10):720–33.
• Gavini V, Baroni S, Blum V, Bowler DR, Buccheri A, Chelikowsky JR, et al. Roadmap on electronic structure codes in the exascale era. Modelling and Simulation in Materials Science and Engineering. 2023 Sep 1;31(6).
• Xie Y, Morgenstein J, Bobay BG, Song R, Caturello NAMS, Sercel PC, et al. Chiral Cation Doping for Modulating Structural Symmetry of 2D Perovskites. J Am Chem Soc. 2023 Aug 16;145(32):17831–44.
• Song R, Liu C, Kanai Y, Mitzi DB, Blum V. Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles. Physical Review Materials. 2023 Aug 1;7(8).
• Cao Q, Song R, Chan CCS, Wang Z, Wong PY, Wong KS, et al. Chiral Perovskite Nanoplatelets with Tunable Circularly Polarized Luminescence in the Strong Confinement Regime. Advanced Optical Materials. 2023 Jun 19;11(12).
• Seyitliyev D, Qin X, Jana MK, Janke SM, Zhong X, You W, et al. Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites. Advanced Functional Materials. 2023 May 17;33(21).
• Qin X, Blum V. Phonon and Raman caculation data from: Coherent Phonon‐Induced Modulation of Charge Transfer in 2D Hybrid Perovskites. 2023.
• Song R, Blum V, Wong KS, Wong PY, Cao Q, Lu H, et al. Data from: Chiral perovskite nanoplatelets with tunable circularly polarized luminescence in the strong confinement regime. 2023.
• Hautzinger MP, Raulerson EK, Harvey SP, Liu T, Duke D, Qin X, et al. Metal Halide Perovskite Heterostructures: Blocking Anion Diffusion with Single-Layer Graphene. Journal of the American Chemical Society. 2023 Feb;145(4):2052–7.
• Chang ET, Koknat G, McKeown Wessler GC, Yao Y, Blum V, Mitzi DB. Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1−xSex)3. Chemistry of Materials. 2023 Jan 24;35(2):595–608.
• Pederson R, Kozlowski J, Song R, Beall J, Ganahl M, Hauru M, et al. Large Scale Quantum Chemistry with Tensor Processing Units. Journal of chemical theory and computation. 2023 Jan;19(1):25–32.
• Pokharel K, Furness JW, Yao Y, Blum V, Irons TJP, Teale AM, et al. Exact constraints and appropriate norms in machine-learned exchange-correlation functionals. The Journal of chemical physics. 2022 Nov;157(17):174106.
• Gavini V, Baroni S, Blum V, Bowler DR, Buccheri A, Chelikowsky JR, et al. Roadmap on Electronic Structure Codes in the Exascale Era. 2022.
• Tahir MN, Zhu T, Shang H, Li J, Blum V, Ren X. Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks. Journal of chemical theory and computation. 2022 Sep;18(9):5297–311.
• Blum V, Rossi M, Kokott S, Scheffler M. The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale. 2022.
• Xie Y, Song R, Singh A, Jana MK, Blum V, Mitzi DB. Kinetically Controlled Structural Transitions in Layered Halide-Based Perovskites: An Approach to Modulate Spin Splitting. Journal of the American Chemical Society. 2022 Aug;144(33):15223–35.
• Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, et al. Erratum: "DFTB+, a software package for efficient approximate density functional theory based atomistic simulations" [J. Chem. Phys. 152, 124101 (2020)]. The Journal of chemical physics. 2022 Jul;157(3):039901.
• Kim YH, Song R, Hao J, Zhai Y, Yan L, Moot T, et al. The Structural Origin of Chiroptical Properties in Perovskite Nanocrystals with Chiral Organic Ligands. Advanced Functional Materials. 2022 Jun 1;32(25).
• Lin YR, Franke M, Parhizkar S, Raths M, Wen-Zhe Yu V, Lee TL, et al. Boron nitride on SiC(0001). Physical Review Materials. 2022 Jun 1;6(6).
• Xu J, Zhou R, Tao Z, Malbon C, Blum V, Hammes-Schiffer S, et al. Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. The Journal of chemical physics. 2022 Jun;156(22):224111.
• Pokharel K, Furness JW, Yao Y, Blum V, Irons TJP, Teale AM, et al. Exact constraints and appropriate norms in machine learned exchange-correlation functionals. 2022.
• Wright NE, Qin X, Xu J, Kelly LL, Harvey SP, Toney MF, et al. Influence of Annealing and Composition on the Crystal Structure of Mixed-Halide, Ruddlesden-Popper Perovskites. Chemistry of Materials. 2022 Apr 12;34(7):3109–22.
• Yao Y, Golze D, Rinke P, Blum V, Kanai Y. All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies. Journal of chemical theory and computation. 2022 Mar;18(3):1569–83.
• McKeown Wessler GC, Wang T, Blum V, Mitzi DB. Cubic Crystal Structure Formation and Optical Properties within the Ag-B^II-M^IV-X (B^II = Sr, Pb; M^IV = Si, Ge, Sn; X = S, Se) Family of Semiconductors. Inorganic chemistry. 2022 Feb;61(6):2929–44.
• Steger M, Janke SM, Sercel PC, Larson BW, Lu H, Qin X, et al. On the optical anisotropy in 2D metal-halide perovskites. Nanoscale. 2022 Jan;14(3):752–65.
• Lin K, TomHon P, Lehmkuhl S, Laasner R, Theis T, Blum V. Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange. Chemphyschem : a European journal of chemical physics and physical chemistry. 2021 Oct;22(19):1937–8.
• Lin K, TomHon P, Lehmkuhl S, Laasner R, Theis T, Blum V. Density Functional Theory Study of Reaction Equilibria in Signal Amplification by Reversible Exchange. Chemphyschem : a European journal of chemical physics and physical chemistry. 2021 Oct;22(19):1947–57.
• Hekele J, Yao Y, Kanai Y, Blum V, Kratzer P. All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework. The Journal of chemical physics. 2021 Oct;155(15):154801.
• Jana MK, Song R, Xie Y, Zhao R, Sercel PC, Blum V, et al. Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites. Nature communications. 2021 Aug;12(1):4982.
• McKeown Wessler GC, Wang T, Sun J-P, Liao Y, Fischer MC, Blum V, et al. Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag₂SrSiS₄ and Ag₂SrGeS₄. Inorganic chemistry. 2021 Aug;60(16):12206–17.
• Amerling E, Zhai Y, Larson BW, Yao Y, Fluegel B, Owczarczyk Z, et al. Charge transfer states and carrier generation in 1D organolead iodide semiconductors. Journal of Materials Chemistry A. 2021 Jul 14;9(26):14977–90.
• Zhao R, Yu VWZ, Zhang K, Xiao Y, Zhang Y, Blum V. Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids. Physical Review B. 2021 Jun 15;103(24).
• Yu VW-Z, Moussa J, Blum V. Accurate Frozen Core Approximation for All-Electron Density-Functional Theory. 2021.
• Yu VW-Z, Moussa J, Blum V. Accurate frozen core approximation for all-electron density-functional theory. The Journal of chemical physics. 2021 Jun;154(22):224107.
• Yu VWZ, Moussa J, Kůs P, Marek A, Messmer P, Yoon M, et al. GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems. Computer Physics Communications. 2021 May 1;262.
• Jana M, Song R, Xie Y, Zhao R, Sercel P, Blum V, et al. Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites. Research Square Platform LLC. 2021.
• Gao Y, Shi E, Deng S, Shiring SB, Snaider JM, Liang C, et al. Author Correction: Molecular engineering of organic-inorganic hybrid perovskites quantum wells. Nature chemistry. 2021 Mar;13(3):290.
• Abdelsamie M, Li T, Babbe F, Xu J, Han Q, Blum V, et al. Mechanism of Additive-Assisted Room-Temperature Processing of Metal Halide Perovskite Thin Films. ACS applied materials & interfaces. 2021 Mar;13(11):13212–25.
• Kokott S, Hurtado I, Vorwerk C, Draxl C, Blum V, Scheffler M. GIMS: Graphical Interface for Materials Simulations. Journal of Open Source Software. 2021 Jan 7;6(57):2767–2767.
• Ren X, Merz F, Jiang H, Yao Y, Rampp M, Lederer H, et al. All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks. Physical Review Materials. 2021 Jan 1;5(1).
• Chen S, Deng Y, Gu H, Xu S, Wang S, Yu Z, et al. Trapping lead in perovskite solar modules with abundant and low-cost cation-exchange resins. Nature Energy. 2020 Dec 1;5(12):1003–11.
• Yu VWZ, Campos C, Dawson W, García A, Havu V, Hourahine B, et al. ELSI — An open infrastructure for electronic structure solvers. Computer Physics Communications. 2020 Nov 1;256.
• Keller L, Blum V, Rinke P, Golze D. Relativistic correction scheme for core-level binding energies from GW. The Journal of chemical physics. 2020 Sep;153(11):114110.
• Huhn WP, Lange B, Yu VWZ, Yoon M, Blum V. GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions. Computer Physics Communications. 2020 Sep 1;254.
• Jana MK, Song R, Liu H, Khanal DR, Janke SM, Zhao R, et al. Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling. Nature communications. 2020 Sep;11(1):4699.
• Janke SM, Rossi M, Levchenko SV, Kokott S, Scheffler M, Blum V. Pentacene and tetracene molecules and films on H/Si(111): Level alignment from hybrid density functional theory. Electronic Structure. 2020 Sep 1;2(3).
• Colell JFP, Logan AWJ, Zhou Z, Lindale JR, Laasner R, Shchepin RV, et al. Rational ligand choice extends the SABRE substrate scope. Chemical communications (Cambridge, England). 2020 Aug;56(65):9336–9.
• Sun JP, McKeown Wessler GC, Wang T, Zhu T, Blum V, Mitzi DB. Erratum: Structural tolerance factor approach to defect-resistant I2‑II-IV‑X4 semiconductor design (Chemistry of Materials (2020) 32:4 (1636-1649) DOI: 10.1021/acs.chemmater.9b05107). Chemistry of Materials. 2020 Jul 14;32(13):5925–6.
• Lu H, Xiao C, Song R, Li T, Maughan AE, Levin A, et al. Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport. Journal of the American Chemical Society. 2020 Jul;142(30):13030–40.
• Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, et al. The CECAM electronic structure library and the modular software development paradigm. The Journal of chemical physics. 2020 Jul;153(2):024117.
• García A, Papior N, Akhtar A, Artacho E, Blum V, Bosoni E, et al. SIESTA: recent developments and applications. 2020.
• Keller L, Blum V, Rinke P, Golze D. Relativistic correction scheme for core-level binding energies from $GW$. 2020.
• García A, Papior N, Akhtar A, Artacho E, Blum V, Bosoni E, et al. Siesta: Recent developments and applications. The Journal of chemical physics. 2020 May;152(20):204108.
• Janke SM, Qarai MB, Blum V, Spano FC. Frenkel-Holstein Hamiltonian applied to absorption spectra of quaterthiophene-based 2D hybrid organic-inorganic perovskites. The Journal of chemical physics. 2020 Apr;152(14):144702.
• Hourahine B, Aradi B, Blum V, Bonafé F, Buccheri A, Camacho C, et al. DFTB+, a software package for efficient approximate density functional theory based atomistic simulations. The Journal of chemical physics. 2020 Mar;152(12):124101.
• Sun JP, McKeown Wessler GC, Wang T, Zhu T, Blum V, Mitzi DB. Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design. Chemistry of Materials. 2020 Feb 25;32(4):1636–49.
• Yu VW-Z, Moussa J, Kůs P, Marek A, Messmer P, Yoon M, et al. GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems. 2020.
• Laasner R, Du X, Tanikanti A, Clayton C, Govoni M, Galli G, et al. MatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Dissemination. Journal of Open Source Software. 2020 Jan 16;5(45):1945–1945.
• Liu C, Kloppenburg J, Yao Y, Ren X, Appel H, Kanai Y, et al. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of chemical physics. 2020 Jan;152(4):044105.
• Gao Y, Shi E, Deng S, Shiring SB, Snaider JM, Liang C, et al. Molecular engineering of organic-inorganic hybrid perovskites quantum wells. Nature chemistry. 2019 Dec;11(12):1151–7.
• Jana MK, Liu C, Lidin S, Dirkes DJ, You W, Blum V, et al. Resolving rotational stacking disorder and electronic level alignment in a 2d oligothiophene-based lead iodide perovskite. Chemistry of Materials. 2019 Oct 22;31(20):8523–32.
• Dunlap-Shohl WA, Barraza ET, Barrette A, Dovletgeldi S, Findik G, Dirkes DJ, et al. Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation. Materials Horizons. 2019 Oct 1;6(8):1707–16.
• Jana MK, Janke S, Dirkes D, Dovletgeldi S, Liu C, Qin X, et al. Direct-bandgap 2D silver-bismuth iodide double perovskite: Structure-directing influence of an oligothiophene spacer cation. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2019.
• Li J, Wang Q, He G, Widom M, Nemec L, Blum V, et al. Formation of graphene atop a Si adlayer on the C-face of SiC. Physical Review Materials. 2019 Aug 19;3(8).
• Liu C, Kloppenburg J, Ren X, Appel H, Kanai Y, Blum V. Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals. 2019.
• Jana MK, Janke SM, Dirkes DJ, Dovletgeldi S, Liu C, Qin X, et al. Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation. Journal of the American Chemical Society. 2019 May;141(19):7955–64.
• Yu V, Dawson W, Garcia A, Havu V, Hourahine B, Huhn W, et al. Large-scale benchmark of electronic structure solvers with the ELSI infrastructure. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2019.
• Liu C, Huhn W, Du K-Z, Vazquez-Mayagoitia A, Dirkes D, You W, et al. Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites. Physical review letters. 2018 Oct;121(14):146401.
• Wessler GC, Zhu T, Sun JP, Harrell A, Huhn WP, Blum V, et al. Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4. Chemistry of Materials. 2018 Sep 25;30(18):6566–74.
• Lazauskas T, Sokol AA, Buckeridge J, Catlow CRA, Escher SGET, Farrow MR, et al. Thermodynamically accessible titanium clusters Ti_N, N = 2-32. Physical chemistry chemical physics : PCCP. 2018 May;20(20):13962–73.
• Yu V, Huhn W, Lin L, Lu J, Vazquez-Mayagoitia A, Yang C, et al. ELSI: A unified software interface for Kohn-Sham electronic structure solvers. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2018.
• Huhn W, Lange B, Yu V, Lee S, Yoon M, Blum V. GPU-accelerated large-scale electronic structure theory with a first-principles all-electron code. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2018.
• Laasner R, Huhn W, Colell J, Theis T, Warren W, Yu V, et al. Large-scale first principles NMR calculations with numeric atom-centered basis sets. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2018.
• Yu VWZ, Corsetti F, García A, Huhn WP, Jacquelin M, Jia W, et al. ELSI: A unified software interface for Kohn–Sham electronic structure solvers. Computer Physics Communications. 2018 Jan 1;222:267–85.
• Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H. Efficient Implicit Solvation Method for Full Potential DFT. Journal of chemical theory and computation. 2017 Nov;13(11):5582–603.
• Zhu T, Huhn WP, Wessler GC, Shin D, Saparov B, Mitzi DB, 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. 2017 Sep 26;29(18):7868–79.
• Huhn WP, Blum V. One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory. Physical Review Materials. 2017 Aug 30;1(3).
• Zhou Z, Yu J, Colell JFP, Laasner R, Logan A, Barskiy DA, et al. Long-Lived ¹³C₂ Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields. The journal of physical chemistry letters. 2017 Jul;8(13):3008–14.
• Lau VWH, Yu VWZ, Ehrat F, Botari T, Moudrakovski I, Simon T, et al. Urea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering. Advanced Energy Materials. 2017 Jun 21;7(12).
• Shin D, Zhu T, Huang X, Gunawan O, Blum V, Mitzi DB. Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu₂ BaSn(S,Se)₄ Absorber. Advanced materials (Deerfield Beach, Fla). 2017 Jun;29(24).
• Botari T, Huhn WP, Lau VWH, Lotsch BV, Blum V. Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4. Chemistry of Materials. 2017 May 23;29(10):4445–53.
• Blum V. Scalable all-electron theory of real-world molecules and materials - examples: Light harvesting and NMR. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2017.
• Tu Q, Lange B, Kim H, Yingling Y, Blum V, Zauscher S. Subsurface structure fingerprint of 2D materials and heterostructures by their nanomechanical response. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2017.
• Jensen SR, Saha S, Flores-Livas JA, Huhn W, Blum V, Goedecker S, et al. The Elephant in the Room of Density Functional Theory Calculations. The journal of physical chemistry letters. 2017 Apr;8(7):1449–57.
• Wallace SK, Svane KL, Huhn WP, Zhu T, Mitzi DB, Blum V, et al. Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite. Sustainable Energy & Fuels. 2017;1(6):1339–50.
• Ropo M, Blum V, Baldauf C. Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead. Scientific reports. 2016 Nov;6:35772.
• Shin D, Saparov B, Zhu T, Huhn WP, Blum V, Mitzi DB. BaCu2Sn(S,Se)4: Earth-abundant chalcogenides for thin-film photovoltaics. Chemistry of Materials. 2016 Jul 12;28(13):4771–80.
• Lau VWH, Moudrakovski I, Botari T, Weinberger S, Mesch MB, Duppel V, et al. Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites. Nature Communications. 2016 Jul 8;7.
• Lau VW-H, Moudrakovski I, Botari T, Weinberger S, Mesch MB, Duppel V, et al. Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites. Nature communications. 2016 Jul;7:12165.
• Tu Q, Lange B, Parlak Z, Lopes JMJ, Blum V, Zauscher S. Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy. ACS nano. 2016 Jul;10(7):6491–500.
• Theis T, Ortiz GX, Logan AWJ, Claytor KE, Feng Y, Huhn WP, et al. Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags. Science Advances. 2016 Mar 25;2(3).
• Sinstein M, Oberhofer H, Berger D, Blum V, Reuter K. Continuum embedding for photo-electrochemical surface processes. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2016.
• Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, et al. Reproducibility in density functional theory calculations of solids. Science (New York, NY). 2016 Mar;351(6280):aad3000.
• Ropo M, Schneider M, Baldauf C, Blum V. First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids. Scientific data. 2016 Feb;3:160009.
• Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach. Physical Review B - Condensed Matter and Materials Physics. 2015 Nov 18;92(19).
• Supady A, Blum V, Baldauf C. First-Principles Molecular Structure Search with a Genetic Algorithm. Journal of chemical information and modeling. 2015 Nov;55(11):2338–48.
• Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, et al. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory. New Journal of Physics. 2015 Sep 11;17(9).
• Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, et al. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework. Computer Physics Communications. 2015 Jul 1;192:60–9.
• Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals. Computer Physics Communications. 2015 May 1;190:33–50.
• Nemec L, Lazarevic F, Rinke P, Scheffler M, Blum V. Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯ 1¯ 1¯) reconstruction. Physical Review B - Condensed Matter and Materials Physics. 2015 Apr 17;91(16).
• Sforzini J, Nemec L, Denig T, Stadtmüller B, Lee T-L, Kumpf C, et al. Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001). Physical review letters. 2015 Mar;114(10):106804.
• Schubert F, Rossi M, Baldauf C, Pagel K, Warnke S, von Helden G, et al. Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT. Physical chemistry chemical physics : PCCP. 2015 Mar;17(11):7373–85.
• Schubert F, Pagel K, Rossi M, Warnke S, Salwiczek M, Koksch B, et al. Native like helices in a specially designed β peptide in the gas phase. Physical chemistry chemical physics : PCCP. 2015 Feb;17(7):5376–85.
• Lau VW-H, Mesch MB, Duppel V, Blum V, Senker J, Lotsch BV. Low-molecular-weight carbon nitrides for solar hydrogen evolution. Journal of the American Chemical Society. 2015 Jan;137(3):1064–72.
• Baldauf C, Ropo M, Blum V, Scheffler M. How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides. In: AIP Conference Proceedings. 2014. p. 119–20.
• Rossi M, Chutia S, Scheffler M, Blum V. Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+). J Phys Chem A. 2014 Sep 4;118(35):7349–59.
• Schaefer B, Pal R, Khetrapal NS, Amsler M, Sadeghi A, Blum V, et al. Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters. ACS nano. 2014 Jul;8(7):7413–22.
• Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CRA, Sherwood P, et al. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of chemical physics. 2014 Jul;141(2):024105.
• Marek A, Blum V, Johanni R, Havu V, Lang B, Auckenthaler T, et al. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. Journal of physics Condensed matter : an Institute of Physics journal. 2014 May;26(21):213201.
• Baldauf C, Schubert F, Pagel K, Warnke S, Rossi M, Salwiczek M, et al. Is there a Beta-Peptide Equivalent of the Alpha-Helix? In: Biophysical Journal. Elsevier BV; 2014. p. 654a-654a.
• Schumann T, Dubslaff M, Oliveira MH, Hanke M, Fromm F, Seyller T, et al. Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy. New Journal of Physics. 2013 Dec 1;15.
• Zhang IY, Ren X, Rinke P, Blum V, Scheffler M. Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar. New Journal of Physics. 2013 Dec 1;15.
• Blum V. Materials and nanostructures, the all-electron way: FHI-aims. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2013.
• Nemec L, Blum V, Rinke P, Scheffler M. Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters. 2013 Aug 6;111.
• Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, et al. How cations change peptide structure. Chemistry (Weinheim an der Bergstrasse, Germany). 2013 Aug;19(34):11224–34.
• Schubert F, Rossi M, Baldauf C, Blum V, Scheffler M. How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+. In: Biophysical Journal. Elsevier BV; 2013. p. 55a-55a.
• Rossi M, Chutia S, Blum V. Benchmarking the Water-Peptide Interaction. In: Biophysical Journal. Elsevier BV; 2013. p. 68a-68a.
• Heine N, Fagiani MR, Rossi M, Wende T, Berden G, Blum V, et al. Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer. Journal of the American Chemical Society. 2013;
• Chutia S, Rossi M, Blum V. Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation. The journal of physical chemistry B. 2012 Dec;116(51):14788–804.
• Rossi M, Blum V, Scheffler M. Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. 2012 Aug;
• Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, et al. Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics. 2012;14:053020–053020.
• Rossi M, Blum V, Scheffler M. Stabilization of peptide helices by length and vibrational free energies:$$ emph $$Ab initio$$ case study of polyalanine. Bulletin of the American Physical Society. 2012;57.
• Baldauf C, Pagel K, Warnke S, von Helden G, Meijer G, Koksch B, et al. Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy. In: Biophysical Journal. Elsevier BV; 2012. p. 46a-46a.
• Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, et al. Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics. 2012;14:053020–053020.
• Blum V. Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC; 2011.
• Blum V. Pushing all-electron DFT past old limits for structure of surfaces and molecules. In: Acta Crystallographica Section A Foundations of Crystallography. International Union of Crystallography (IUCr); 2011. p. C169–70.
• Tkatchenko A, Rossi M, Blum V, Ireta J, Scheffler M. Unraveling the stability of polypeptide helices: critical role of van der Waals interactions. Physical review letters. 2011;106:118102–118102.
• Auckenthaler T, Blum V, Bungartz H-J, Huckle T, Johanni R, Krämer L, et al. Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations. Parallel Computing. 2011;37:783–94.
• Rossi M, Blum V, Kupser P, von Helden G, Bierau F, Pagel K, et al. Secondary structure of Ac-Ala $ _n $-LysH $^+ $ polyalanine peptides ($ n $= 5, 10, 15) in vacuo: Helical or not? arXiv preprint arXiv:10051228. 2010;
• Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, et al. < i> Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications. 2009;180:2175–96.
• Havu V, Blum V, Havu P, Scheffler M. Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions. Journal of Computational Physics. 2009;228:8367–79.
• Barabash SV, Chepulskii RV, Blum V, Zunger A. First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt. Physical Review B. 2009;80:220201–220201.
• Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, et al. Ab initio molecular simulations with numeric atom-centered orbitals. Comp Phys Commun. 2009;180:2175–96.
• Kostelník P, Seriani N, Kresse G, Mikkelsen A, Lundgren E, Blum V, et al. The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study. Surface Science. 2007 Mar 15;601(6):1574–81.
• Barabash SV, Blum V, Müller S, Zunger A. Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion. Physical Review B - Condensed Matter and Materials Physics. 2006 Jul 20;74(3).
• Hammer L, Blum V, Schmidt C, Wieckhorst O, Meier W, Müller S, et al. Role of Co antisite segregation in the CoAl(111) surface. Physical Review B - Condensed Matter and Materials Physics. 2005 Feb 1;71(7).
• Hart GLW, Blum V, Walorski MJ, Zunger A. Evolutionary approach for determining first-principles hamiltonians. Nature materials. 2005;4:391–4.
• Blum V, Hart GLW, Walorski MJ, Zunger A. Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys. Physical Review B. 2005;72:165113–165113.
• Blum V, Zunger A. Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations. Physical Review B. 2005;72:020104–020104.
• Blum V, Zunger A. Structural complexity in binary bcc ground states: The case of bcc Mo-Ta. Physical Review B - Condensed Matter and Materials Physics. 2004;69(2):201031–4.
• Blum V, Zunger A. Structural complexity in binary bcc ground states: The case of bcc Mo-Ta. Physical Review B. 2004;69:020103–020103.
• Blum V, Zunger A. Mixed-basis cluster expansion for thermodynamics of bcc alloys. Physical Review B. 2004;70:155108–155108.
• Blum V, Schmidt A, Meier W, Hammer L, Heinz K. Competitive surface segregation of C, Al and S impurities in Fe(100). Journal of Physics Condensed Matter. 2003 Jun 4;15(21):3517–29.
• Hammer L, Meier W, Blum V, Heinz K. Equilibration processes in surfaces of the binary alloy Fe-Al. Journal of Physics Condensed Matter. 2002 Apr 29;14(16):4145–64.
• Blum V, Hammer L, Heinz K, Franchini C, Redinger J, Swamy K, et al. Structure of the c(2×2)-Br/Pt(110) surface. Physical Review B - Condensed Matter and Materials Physics. 2002;65(16):1654081–16540813.
• Blum V, Hammer L, Schmidt C, Meier W, Wieckhorst O, Müller S, et al. Segregation in strongly ordering compounds:: A key role of constitutional defects -: art. no. 266102. PHYSICAL REVIEW LETTERS. 2002;89(26).
• Blum V, Hammer L, Heinz K, Franchini C, Redinger J, Swamy K, et al. Structure of the (formula presented)-Br/Pt(110) surface. Physical Review B - Condensed Matter and Materials Physics. 2002 Jan 1;65(16):1–13.
• Blum V, Hammer L, Meier W, Heinz K. Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations. Surface Science. 2001 Aug 1;488(1–2):219–32.
• Meier W, Blum V, Hammer L, Heinz K. Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces. Journal of Physics Condensed Matter. 2001 Mar 5;13(9):1781–91.
• Blum V, Hammer L, Meier W, Heinz K, Schmid M, Lundgren E, et al. Segregation and ordering at Fe1-xAlx(1 0 0) surfaces - a model case for binary alloys. Surface Science. 2001 Mar 1;474(1–3):81–97.
• Blum V, Heinz K. Fast LEED intensity calculations for surface crystallography using Tensor LEED. COMPUTER PHYSICS COMMUNICATIONS. 2001;134(3):392–425.
• Walter S, Blum V, Hammer L, Müller S, Heinz K, Giesen M. Role of an energy-dependent inner potential in quantitative low-energy electron diffraction. Surface Science. 2000 Jun 20;458(1):155–61.
• Blum V, Rath C, Müller S, Hammer L, Heinz K, García JM, et al. Fe thin-film growth on au(100): a self-surfactant effect and its limitations. Physical Review B - Condensed Matter and Materials Physics. 1999 Jan 1;59(24):15966–74.
• Hammer L, Graupner H, Blum V, Heinz K, Ownby GW, Zehner DM. Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl. Surface Science. 1998 Sep 3;412–413:69–81.
• Reuter K, Vamvakas J, Saldin D, Blum V, Ott M, Wedler H, et al. Extending holographic LEED to ordered small-unit-cell superstructures. Physical Review B - Condensed Matter and Materials Physics. 1998 Jan 1;58(7):4102–10.
• Blum V, Rath C, Castro GR, Kottcke M, Hammer L, Heinz K. Ordered and disordered rippling in the CoAl(110)-(1 × 1) surface. Surface Review and Letters. 1996;3(3):1409–15.
• Blum V, Rath C, Castro GR, Kottcke M, Hammer L, Heinz K. Ordered and disordered rippling in the CoAl(110)-(1 × 1) surface. Surface Review and Letters. 1996 Jan 1;3(3):1409–15.
• Blum V, Brugger A, Nixon AP, Gallon TE. The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface. Journal of Physics: Condensed Matter. 1994;6:9677–9677.