Full List of Publications

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Volker Blum: Publications This list of publications is arranged by subject - with authors, titles, and (where possible) links to pdfs. Shortcuts:   Electronic Structure Theory, Methods, and Software   Molecular Structure, Dynamics, Spectroscopy   Materials and Interfaces

Electronic Structure Theory, Methods, and Software

• Xinguo Ren, Florian Merz, Hong Jiang, Yi Yao, Markus Rampp, Hermann Lederer, Volker Blum and Matthias Scheffler         
  All-electron periodic G₀W₀ implementation with numerical atomic orbital basis functions: algorithm and benchmarks        
  submitted for publication (2020).         
  Preprint: https://arxiv.org/abs/2011.01400.
• Levi Keller, Volker Blum, Patrick Rinke, Dorothea Golze         
  Relativistic correction scheme for core-level binding energies from GW        
  The Journal of Chemical Physics 153, 114110 (2020). DOI: 10.1063/5.0018231         
  Preprint: arXiv:2005.13465
• Micael J. T. Oliveira, Nick Papior, Yann Pouillon, Volker Blum, Emilio Artacho, Damien Caliste, Fabiano Corsetti, Stefano de Gironcoli, Alin M. Elena, Alberto Garcia, Victor Garcia-Suarez, Luigi Genovese, William P. Huhn, Georg Huhs, Sebastian Kokott, Emine Kücükbenli, Ask H. Larsen, Alfio Lazzaro, Irina Lebedeva, Yingzhou Li, David Lopez-Duran, Pablo Lopez-Tarifa, Martin Lüders, Miguel A. L. Marques, Jan Minar, Stephan Mohr, Arash A. Mostofi, Alan O’Cais, Mike C. Payne, Thomas Ruh, Daniel G. A. Smith, Jose M. Soler, David A. Strubbe, Nicolas Tancogne-Dejean, Dominic Tildesley, Marc Torrent, Victor Wen-zhe Yu         
  The CECAM Electronic Structure Library and the modular software development paradigm        
  The Journal of Chemical Physics 153, 024117 (2020), DOI: 10.1063/5.0012901 .        
  Preprint: arXiv:2005.05756        
  Featured in: Meeri Kim, An open-source coding paradigm for electronic structure calculations, AIP Scilight (2020), https://doi.org/10.1063/10.0001593.
• Victor Wen-zhe Yu, Jonathan Moussa, Pavel Kůs, Andreas Marek, Peter Messmer, Mina Yoon, Hermann Lederer, Volker Blum        
  GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems        
  Computer Physics Communications, DOI: 10.1016/j.cpc.2020.107808 (accepted December 18, 2020).         
  Preprint: arXiv:2002.10991
• Victor Wen-zhe Yu, Carmen Campos, William Dawson, Alberto García, Ville Havu, Ben Hourahine, William P Huhn, Mathias Jacquelin, Weile Jia, Murat Keçeli, Raul Laasner, Yingzhou Li, Lin Lin, Jianfeng Lu, Jonathan Moussa, Jose E Roman, Álvaro Vázquez-Mayagoitia, Chao Yang, Volker Blum        
  ELSI--An Open Infrastructure for Electronic Structure Solvers        
  Computer Physics Communications 256, 107459 (2020), DOI: 10.1016/j.cpc.2020.107459.         
  Preprint: arXiv:1912.13403
• Alberto Garcia, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerda, Fabiano Corsetti, Ramon Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo Garcia-Fernandez, V. M. Garcia-Suarez, Sandra Garcia, Georg Huhs, Sergio Illera, Richard Korytar, Peter Koval, Irina Lebedeva, Lin Lin, Pablo Lopez-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordejon, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel Sanchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera  
  The Siesta method: recent developments and applications  
  The Journal of Chemical Physics 152, 204108 (2020).
• William Huhn, Björn Lange, Victor Wen-zhe Yu, Mina Yoon, Volker Blum  
  GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions  
  Computer Physics Communications 254, 107314 (2020). DOI: 10.1016/j.cpc.2020.107314.         
  Preprint: arXiv:1912.06636
• Chi Liu, Jan Kloppenburg, Yi Yao, Xinguo Ren, Heiko Appel, Yosuke Kanai, Volker Blum        
  All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals  
  The Journal of Chemical Physics, 152, 044105 (2020). DOI: 10.1063/1.5123290
• B. Hourahine, B. Aradi, V. Blum, F. Bonafe, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrica, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubar, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Rezac, C. G. Sanchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu and T. Frauenheim         
  DFTB+, a software package for efficient approximate density functional theory based atomistic simulations  
  The Journal of Chemical Physics 152, 124101 (2020). DOI: 10.1063/1.5143190
• Svenja Janke, Mohammad Qarai, Volker Blum, and Francis Spano  
  Frenkel-Holstein Hamiltonian Applied to Absorption Spectra of Quaterthiophene-based 2D Hybrid Organic-Inorganic Perovskites  
  The Journal of Chemical Physics 152, 144702 (2020). DOI: 10.1063/1.5139044
• Raul Laasner, Xiaochen Du, Aditya Tanikanti, Connor Clayton, Marco Govoni, Giulia Galli, Matti Ropo, Volker Blum        
  MatD³: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design and Dissemination         
  Journal of Open Source Software 5, 1945 (2020). DOI: 10.21105/joss.01945
• Victor Wen-zhe Yu, Fabiano Corsetti, Alberto Garcia, William P. Huhn, Mathias Jacquelin, Weile Jia, Björn Lange, Lin Lin, Jianfeng Lu, Wenhui Mi, Ali Seifitokaldani, Alvaro Vazquez-Mayagoitia, Chao Yang, Haizhao Yang, Volker Blum         
  ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers         
  Computer Physics Communications 222, 267-285 (2018), DOI: 10.1016/j.cpc.2017.09.007 .         
  Preprint: arXiV:1705.11191 [physics.comp-ph].
• Markus Sinstein, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter and Harald Oberhofer         
  An efficient implicit solvation method for full potential DFT         
  Journal of Chemical Theory and Computation 13, 5582-5603 (2017). DOI: 10.1021/acs.jctc.7b00297 .
• William P. Huhn, V. Blum         
  One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory         
  Physical Review Materials 1, 033803 (2017).        
  Preprint: arXiv:1705.01804 [cond-mat.mtrl-sci ] .
• Stig Rune Jensen, Santanu Saha, Jose A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker and Luca Frediani, The Elephant in the Room of Density Functional Theory Calculations, Journal of Physical Chemistry Letters 8, 1449-1457 (2017). arXiv:1702.00957 [physics.comp-ph] (2017).         
  Supporting Information at UiT Open Research Data Dataverse.
• Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, Jose A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Granäs, E. K. U. Gross, Andris Gulans, Francois Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iusan, Dominik B. Jochym, Francois Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Kücükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier,        
  Reproducibility in density-functional theory calculations of solids        
  Science 351 (2016), DOI: 10.1126/science.aad3000 .
• Max Pinheiro Jr, Marilia J. Caldas, Patrick Rinke, Volker Blum, and Matthias Scheffler,         
  Length Dependence of Ionization Potentials of Trans-Acetylenes: Internally-Consistent DFT/GW Approach         
  Physical Review B 92, 195134 (2015).
• Arvid Ihrig, Jürgen Wieferink, Igor Ying Zhang, Matti Ropo, Xinguo Ren, Patrick Rinke, Matthias Scheffler, and Volker Blum         
  Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory        
  New Journal of Physics 17, 093020 (2015).        
  This article was chosen by the editors to be showcased in IOP Select. IOP Select features articles from the last 12 months that have been chosen by our editors for their novelty, significance and potential impact on future research.
• Sergey Levchenko, Xinguo Ren, Jürgen Wieferink, Rainer Johanni, Patrick Rinke, Volker Blum, Matthias Scheffler        
  Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework        
  Computer Physics Communications 192, 60-69 (2015). DOI:10.1016/j.cpc.2015.02.021.
• Franz Knuth, Christian Carbogno, Viktor Atalla, Volker Blum and Matthias Scheffler        
  All-electron Formalism for Total Energy Strain Derivatives and Stress Tensor Components for Numeric Atom-Centered Orbitals        
  Computer Physics Communications 190, 33-50 (2015). DOI:10.1016/j.cpc.2015.01.003. Preprint download
• Daniel Berger, Andrew Logsdail, Harald Oberhofer, Matthew Farrow, Richard Catlow, Paul Sherwood, Alexey Sokol, Volker Blum, and Karsten Reuter,        
  Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework        
  The Journal of Chemical Physics 141, 024105 (2014).
• Andreas Marek, Volker Blum, Rainer Johanni, Ville Havu, Bruno Lang, Thomas Auckenthaler, Alexander Heinecke, Hans-Joachim Bungartz, and Hermann Lederer,        
  The ELPA Library - Scalable Parallel Eigenvalue Solutions for Electronic Structure Theory and Computational Science        
  The Journal of Physics: Condensed Matter 26, 213201 (2014).        
  Also appeared as psi-k.org Scientific Highlight for December, 2013; http://www.psi-k.org/newsletters/News_120/Highlight_120.pdf.
• Igor Ying Zhang, Xinguo Ren, Patrick Rinke, Volker Blum, and Matthias Scheffler,         
  Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar         
  New Journal of Physics 15, 123033 (2013). (Open Access download)
• Xinguo Ren, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alex Tkatchenko, Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler,         
  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 14, 053020 (2012). (Open Access download)
• T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni, L. Krämer, B. Lang, H. Lederer, and P. R. Willems,         
  Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations         
  Parallel Computing 37, 783-794 (2011). (preprint download: pdf)
• Volker Blum, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler,         
  Ab initio molecular simulations with numeric atom-centered orbitals         
  Computer Physics Communications 180, 2175-2196 (2009). (preprint download: pdf)
• Ville Havu, Volker Blum, Paula Havu, and Matthias Scheffler,         
  Efficient O(N) integration for all-electron electronic structure calculation using numerically tabulated basis functions         
  Journal of Computational Physics 228, 8367-8379 (2009). (preprint download: pdf)
• V. Blum, G.L.W. Hart, M.J. Walorski, and A. Zunger,         
  Using Genetic Algorithms to Map First-Principles Results to Model Hamiltonians: Application to the Generalized Ising Model for Alloys        
  Physical Review B 72, 165113 (2005).
• G.L.W. Hart, V. Blum, M. Walorski, and A. Zunger,         
  Genetic determination of first-principles Hamiltonians        
  Nature Materials 4, 391-394 (2005).        
  [see also Axel van de Walle's News and Views article in the same issue, Nature Materials 4, 362-363 (2005).]
• V. Blum and A. Zunger,         
  Mixed-basis cluster expansion for thermodynamics of bcc alloys         
  Physical Review B 70, 155108/1-17 (2004).
• V. Blum, L. Hammer, W. Meier, and K. Heinz,         
  Quantification of substitutional disorder and atomic vibrations by LEED - the role of parameter correlations         
  Surface Science 488, 219-232 (2001).
• V. Blum and K. Heinz,         
  Fast LEED intensity calculations for surface crystallography using Tensor LEED         
  Computer Physics Communications 134, 392-425 (2001).
• S. Walter, V. Blum, L. Hammer, S. Müller, K. Heinz, and M. Giesen,         
  The role of an energy-dependent inner potential in quantitative low-energy electron diffraction         
  Surface Science 458, 155-161 (2000).
• K. Reuter, J.A. Vamvakas, D.K. Saldin, V. Blum, M. Ott, H. Wedler, R. Döll, and K. Heinz         
  Extending holographic LEED to ordered small-unit-cell superstructures         
  Physical Review B 58, 4102-4110 (1998).

Molecular Structure, Dynamics, Spectroscopy

• Johannes F. P. Colell, Angus W. J. Logan, Zijian Zhou, Jacob R. Lindale, Raul Laasner, Roman V. Shchepin, Eduard Y. Chekmenev, Volker Blum, Warren S. Warren, Steven J. Malcolmson and Thomas Theis         
  Rational ligand choice extends the SABRE substrate scope         
  Chemical Communications, DOI: 10.1039/D0CC01330G (2020).
• Tomas Lazauskas, Alexey A. Sokol, John Buckeridge, C. Richard A. Catlow, Susanne Gudrun Elisabeth Thea Escher, Matthew R. Farrow, David Mora-Fonz, Volker Blum, Tshegofatso Phaahla, Hasani Chauke, Phuti E. Ngoepe, Scott Marcus Woodley         
  Thermodynamically Accessible Titanium Clusters Ti_N, N=2-32        
  Physical Chemistry Chemical Physics 20, 13962-13973 (2018). DOI: 10.1039/C8CP00406D
• Zijian Zhou, Jin Yu, Johannes F. P. Colell, Raul Laasner, Angus W. J. Logan, Danila A. Barskiy, Roman V. Shchepin, Eduard Y. Chekmenev, Volker Blum, Warren S. Warren, and Thomas Theis,         
  Long-Lived ¹³C₂ Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Micro-Tesla Fields,         
  The Journal of Physical Chemistry Letters (2017), DOI:10.1021/acs.jpclett.7b00987 .
• Matti Ropo, Volker Blum, and Carsten Baldauf, Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead , Scientific Reports 6, 35772 (2016). DOI: 10.1038/srep35772
• T. Theis, G. Ortiz, A. Logan, K. Claytor, Y. Feng, W. Huhn, V. Blum, S. J. Malcolmson, E. Chekmenev, Q. Wang, and W. Warren,         
  Direct and Cost-Efficient Hyperpolarization of Long-lived Nuclear Spin States on Universal ¹⁵N2-Diazirine Molecular Tags        
  Science Advances 2, e1501438 (2016), DOI: 10.1126/sciadv.1501438 .

• Matti Ropo, Markus Schneider, Carsten Baldauf, and Volker Blum,         
  First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids         
  Scientific Data 3,160009 (2016).

  All the amino acid conformations included in this study can be viewed and retrieved in the Berlin ab-initio amino acid DB. In addition, the entire data set is permanently stored and available via a DOI at the NoMaD Data Repository at http://dx.doi.org/10.17172/NOMAD/20150526220502.

• Adriana Supady, Volker Blum, and Carsten Baldauf,         
  First-principles molecular structure search with a genetic algorithm        
  Journal of Chemical Information and Modeling 55, 2338-2348 (2015). Preprint: ArXiV
• Franziska Schubert, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, Peter Kupser, Gerard Meijer, Mario Salwiczek, Beate Koksch, Matthias Scheffler, and Volker Blum        
  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 17, 7373-7385 (2015). DOI:10.1039/C4CP05541A .
• Franziska Schubert, Kevin Pagel, Mariana Rossi, Stephan Warnke, Mario Salwiczek, Beate Koksch, Gert von Helden, Volker Blum, Carsten Baldauf and Matthias Scheffler        
  Native like helices in a specially designed β peptide in the gas phase        
  Phys. Chem. Chem. Phys. 17, 5376-5385 (2015). DOI: 10.1039/c4cp05216a .
• Bastian Schaefer, Rhitankar Pal, Navneet Khetrapal, Maximilian Amsler, Ali Sadeghi, Volker Blum, Xiao Cheng Zeng, Stefan Goedecker, Lai-Sheng Wang         
  Isomerism and Structural Fluxionality in the Au₂₆ and Au₂₆^- Nanoclusters        
  ACS Nano 8 (7), pp 7413-7422 (2014).
• Mariana Rossi, Sucismita Chutia, Matthias Scheffler, and Volker Blum,        
  Validation Challenge of Density-Functional Theory for Peptides - Example of Ac-Phe-Ala5-LysH+        
  The Journal of Physical Chemistry A, 118 (35), pp 7349-7359 (2014).
• N. Heine, M. R. Fagiani, M. Rossi, T. Wende, G. Berden, V. Blum and K. R. Asmis         
  Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer         
  Journal of the American Chemical Society 135, 8266-8273 (2013).         
  (Preprint download: pdf. Supporting Information: pdf.)
• C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, M. Scheffler         
  How Cations Change Peptide Structure         
  Chemistry - a European Journal 19, 11224-11234 (2013).         
  (Preprint download: pdf. Supporting information: pdf.)
• M. Rossi, M. Scheffler and V. Blum,         
  Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length         
  The Journal of Physical Chemistry B 117, 5574-5584 (2013). (Open Access download: pdf. )
• S. Chutia, M. Rossi and V. Blum,         
  Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation         
  The Journal of Physical Chemistry B 116, 14788-14804 (2012). (Open Access download: pdf. )
• A. Tkatchenko, M. Rossi, V. Blum, J. Ireta and M. Scheffler,         
  Unraveling the stability of polypeptide helices: Critical role of van der Waals interactions        
  Physical Review Letters 106, 118102 (2011). (preprint download: pdf - supplemental material: pdf)
• M. Rossi, V. Blum, P. Kupser, G. von Helden, F. Bierau, K. Pagel, G. Meijer, and M. Scheffler,         
  Secondary structure of Ac-Ala_n-LysH⁺ polyalanine peptides (n=5,10,15) in vacuo: Helical or not?         
  Journal of Physical Chemistry Letters 1, 3465-3470 (2010). (preprint download: pdf - supplemental material: pdf)

Materials and Interfaces

• Shangshang Chen, Yehao Deng, Hangyu Gu, Shuang Xu, Shen Wang, Zhenhua Yu, Volker Blum and Jinsong Huang         
  Trapping lead in perovskite solar modules with abundant and low-cost cation-exchange resins        
  Nature Energy (2020). DOI: 10.1038/s41560-020-00716-2
• Manoj K. Jana, Ruyi Song, Haoliang Liu, Dipak Rajkhanal, Svenja M. Janke, Chi Liu, Rundong Zhao, Z. Valy Vardeny, Volker Blum and David B. Mitzi         
  Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite: Impact on Rashba-Dresselhaus spin-orbit coupling         
  Nature Communications 11, 4699 (2020). DOI: 10.1038/s41467-020-18485-7
• Haipeng Lu, Chuanxiao Xiao, Ruyi Song, Tianyang Li, Annalise Maughan, Andrew Levin, Roman Brunecky, Joseph J. Berry, David Mitzi, Volker Blum, Matthew Beard         
  Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport         
  Journal of the American Chemical Society 142, 13030-13040 (2020), DOI: 10.1021/jacs.0c03899 .         
  Featured in: Nancy McGuire, Semiconductors get their MBA, join chiral club, Spotlights on Recent JACS Publications, Journal of the American Chemical Society 142, 13255 (2020).
• Svenja M. Janke, Mariana Rossi, Sergey Levchenko, Sebastian Kokott, Matthias Scheffler and Volker Blum         
  Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory         
  Electronic Structure 2, 035002 (2020), DOI: 10.1088/2516-1075/ab9bb5.         
  Preprint: arXiv:2004.02617
• Jan Kloppenburg, Lydia Nemec, Björn Lange, Matthias Scheffler, Volker Blum        
  The (3×3)-SiC-(-1,-1,-1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search        
  Preprint: arXiv:1910.09608
• Jon-Paul Sun, Garrett C McKeown Wessler, Tianlin Wang, Tong Zhu, Volker Blum, David B Mitzi        
  A Structural Tolerance Factor Approach to Defect-Resistant I₂-II-IV-X₄ Semiconductor Design         
  Chemistry of Materials, 32, 1636-1649 (2020). DOI: 10.1021/acs.chemmater.9b05107        
  Correction: Chemistry of Materials (2020), DOI: 10.1021/acs.chemmater.0c02346
• Yao Gao, Enzheng Shi, Shibin Deng, Stephen B. Shiring, Jordan M. Snaider, Chao Liang, Biao Yuan, Ruyi Song, Svenja M. Janke, Alexander Liebman-Peláez, Pilsun Yoo, Matthias Zeller, Bryan W. Boudouris, Peilin Liao, Chenhui Zhu, Volker Blum, Yi Yu, Brett M. Savoie, Libai Huang, Letian Dou        
  Molecular Engineering of Organic-inorganic Hybrid Perovskites Quantum Wells        
  Nature Chemistry, 11, 1151-1157 (2019). DOI: 10.1038/s41557-019-0354-2
• Manoj K Jana, Chi Liu, Sven Lidin, David J Dirkes, Wei You, Volker Blum, David B Mitzi        
  Resolving rotational stacking disorder and electronic level alignment in a 2D oligothiophene-based lead iodide perovskite         
  Chemistry of Materials, 31, 8523-8532 (2019). DOI: 10.1021/acs.chemmater.9b03208
• Jun Li, Qingxiao Wang, Guowei He, Michael Widom, Lydia Nemec, Volker Blum, Moon Kim, Patrick Rinke, Randall M Feenstra        
  Formation of graphene atop a Si adlayer on the C-face of SiC         
  Physical Review Materials 3, 084006 (2019). DOI: 10.1103/PhysRevMaterials.3.084006
• Manoj K Jana, Svenja M Janke, David J Dirkes, Seyitliyev Dovletgeldi, Chi Liu, Xixi Qin, Kenan Gundogdu, Wei You, Volker Blum, David B Mitzi        
  Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation         
  Journal of the American Chemical Society, 141, 7955-7964 (2019). DOI: 10.1021/jacs.9b02909
• Wiley A. Dunlap-Shohl, E. Tomas Barraza, Andrew Barrette, Seyitliyev Dovletgeldi, Gamze Findik, David J. Dirkes, Chi Liu, Manoj K. Jana, Volker Blum, Wei You, Kenan Gundogdu, Adrienne D. Stiff-Roberts, and David B. Mitzi         
  Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation         
  Materials Horizons 6 1707-1716, (2019). DOI: 10.1039/C9MH00366E
• Chi Liu, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blum        
  Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites        
  Physical Review Letters 121, 146401 (2018).         
  Preprint including full supplemental information: arXiv:1803.07230 [cond-mat.mtrl-sci]
• Garrett C. Wessler, Tong Zhu, Jon-Paul Sun, Alexis Harrell, William P. Huhn, Volker Blum, and David B. Mitzi,         
  Band gap tailoring and structure-composition relationship within the alloyed semiconductor Cu₂BaGe_1-xSn_xSe₄        
  Chemistry of Materials 30, 6566 (2018). DOI: 10.1021/acs.chemmater.8b03380
• Tong Zhu, William P. Huhn, Garrett C. Wessler, Donghyeop Shin, Bayrammurad Saparov, David B. Mitzi, and Volker Blum         
  I₂-II-IV-VI₄ (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin Film Photovoltaics         
  Chemistry of Materials 29, 7868-7879 (2017), DOI: 10.1021/acs.chemmater.7b02638 .
• Suzanne Kim Wallace, Katrine Svane, William P. Huhn, Tong Zhu, David B. Mitzi, Volker Blum and Aron Walsh, Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite, Sustainable Energy & Fuels 1, 1339-1350 (2017). DOI: 10.1039/C7SE00277G .
• Tiago Botari, William Paul Huhn, Vincent Wing-hei Lau, Bettina V. Lotsch, and Volker Blum         
  Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C₃N₄         
  Chemistry of Materials 29, 4445-4453 (2017). DOI:10.1021/acs.chemmater.7b00965 .
• Donghyeop Shin, Tong Zhu, Xuan Huang, Oki Gunawan, Volker Blum and David B. Mitzi, Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu₂BaSn(S,Se)₄ Absorber, Advanced Materials, 1606945 (2017).
• Vincent Wing-hei Lau, Victor Wen-zhe Yu, Florian Ehrat, Tiago Botari, Igor Moudrakovski, Thomas Simon, Viola Duppel, Elise Medina, Jacek Stolarczyk, Jochen Feldmann, Volker Blum, and Bettina V. Lotsch, Urea-modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering, Advanced Energy Materials 2017, 1602251.
• Donghyeop Shin, Bayrammurad Saparov, Tong Zhu, William Huhn, Volker Blum, and David Mitzi, BaCu₂Sn(S,Se)₄ - Earth-Abundant Chalcogenides for Thin-Film Photovoltaics , Chemistry of Materials 28, 4771-4780 (2016).
• Vincent Lau, Igor Moudrakovski, Tiago Botari, Simon Weinberger, Maria Mesch, Viola Duppel, Jürgen Senker, Volker Blum, and Bettina Lotsch, Towards rational design of carbon nitride photocatalysts: Identification of cyanamide "defects" as catalytically relevant sites, Nature Communications 7, 12165 (2016).
• Qing Tu, Björn Lange, Zehra Parlak, Joao Marcelo Lopes, Volker Blum and Stefan Zauscher, Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles Calibrated Contact-Resonance Atomic Force Microscopy, ACS Nano 10, 6491 (2016).
• Lydia Nemec, Florian Lazarevic, Patrick Rinke, Matthias Scheffler, and Volker Blum        
  Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3x3)-3C-SiC(-1 -1 -1) reconstruction        
  Physical Review B 91, 161408(R) (2015). DOI:10.1103/PhysRevB.91.161408.
• J. Sforzini, L. Nemec, T. Denig, B. Stadtmüller, T.-L. Lee, C. Kumpf, S. Soubatch, U. Starke, P. Rinke, V. Blum, F.C. Bocquet and F.S. Tautz         
  Approaching truly freestanding graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001)         
  Physical Review Letters 114, 106804 (2015).
• Vincent Lau, Maria Mesch, Viola Duppel, Volker Blum, Jürgen Senker and Bettina Lotsch         
  Low molecular-weight carbon nitrides for solar hydrogen evolution         
  Journal of the American Chemical Society 137, 1064-1072 (2015).
• T. Schumann, M. Dubslaff, M.H. Oliveira Jr., M. Hanke, F. Fromm,T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M.J. Lopes, and H. Riechert,         
  Structural investigation of nanocrystalline graphene grown on (6sqrt(3)x6sqrt(3)) R30deg-reconstructed SiC surfaces by molecular beam epitaxy         
  New Journal of Physics 15, 123034 (2013). (Open Access download)
• L. Nemec, V. Blum, P. Rinke, and M. Scheffler         
  Thermodynamic equilibrium conditions of graphene films on SiC (open access link)         
  Physical Review Letters 111, 065502 (2013). (Supplemental material: pdf. )
• P. Havu, V. Blum, V. Havu, P. Rinke, and M. Scheffler,         
  Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory         
  Physical Review B 82, 161418(R) (2010). (Preprint download: pdf - supplemental material: pdf)         
  [selected for Virtual Journal of Nanoscience 22, Issue 19 (Nov. 2010)]
• S.V. Barabash, R.C. Chepulskii, V. Blum, and A. Zunger,         
  First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt        
  Physical Review B 80, 220201(R) (2009).
• Y Zhang, V. Blum, and K. Reuter,         
  Accuracy of first-principles lateral interactions: Oxygen at Pd(100)        
  Physical Review B 75, 235406/1-14 (2007).
• Petr Kostelník, Nicola Seriani, Georg Kresse, Anders Mikkelsen, Edvin Lundgren, Volker Blum, Tomáš Sikola, Peter Varga, and Michael Schmid,         
  The Pd(100)-(sqrt(5)×sqrt(5))-R27°-O surface oxide: A LEED, DFT and STM study         
  Surface Science 601, 1574-1581 (2007).
• S.V. Barabash, V. Blum, S. Müller, and A. Zunger,         
  Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion        
  Physical Review B 74, 035108/1-22 (2006).
• V. Blum and A. Zunger,         
  Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta and W from first-principles search of ~3,000,000 possible configurations         
  Physical Review B 72, 020104(R)/1-4 (2005).
• L. Hammer, V. Blum, Ch. Schmidt, O. Wieckhorst, W. Meier, S. Müller, and K. Heinz,         
  The Role of Co antisite segregation in the CoAl(111) surface         
  Physical Review B 71, 075413/1-11 (2005).
• V. Blum and A. Zunger,         
  Structural complexity in bcc binary ground states - the case of bcc Mo-Ta         
  Physical Review B 69, 020103(R)/1-4 (2004).
• M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, and M. Scheffler,         
  The Pd(100)-(sqrt(5)×sqrt(5))-R27°-O surface oxide revisited         
  Surface Science 541, 101-112 (2003).
• V. Blum, A. Schmidt, W. Meier, L. Hammer, and K. Heinz,         
  Competitive surface segregation of C, Al, and S impurities in Fe(100)         
  Journal of Physics: Condensed Matter 15, 3517-3529 (2003).
• V. Blum, L. Hammer, Ch. Schmidt, W. Meier, O. Wieckhorst, S. Müller, and K. Heinz,         
  Segregation in strongly ordering compounds: A key role of constitutional defects         
  Physical Review Letters 89, 266102/1-4 (2002).
• V. Blum, L. Hammer, K. Heinz, C. Franchini, J. Redinger, K. Swamy, C. Deisl, and E. Bertel,         
  The structure of the c(2×2)-Br/Pt(110) surface         
  Physical Review B 65, 165408/1-13 (2002).
• L. Hammer, W. Meier, V. Blum, and K. Heinz,         
  Equilibration processes in surfaces of the binary alloy Fe-Al         
  Journal of Physics: Condensed Matter 14, 4145-4164 (2002).
• V. Blum,         
  On the interplay of surface segregation and bulk order in binary alloys - structural investigations of Iron- and Cobalt-Aluminium-based intermetallics         
  PhD thesis / Shaker Verlag, Aachen, Germany (2002).
• V. Blum, L. Hammer, W. Meier, K. Heinz, M. Schmid, E. Lundgren, and P. Varga,         
  Segregation and ordering at Fe_1-xAl_x(100) surfaces - a model case for binary alloys         
  Surface Science 474, 81-97 (2001).
• W. Meier, V. Blum, L. Hammer, and K. Heinz,         
  Equilibration of stoichiometrically distorted Fe_1-xAl_x(100) surfaces         
  Journal of Physics: Condensed Matter 13, 1781-1791 (2001).
• V. Blum, C. Rath, S. Müller, L. Hammer, K. Heinz, J.M. García, J.E. Ortega, J.E. Prieto, O.S. Hernán, J.M. Gallego, A.L. Vázquez de Parga, and R. Miranda,         
  Fe thin-film growth on Au(100): A self-surfactant effect and its limitations         
  Physical Review B 59, 15966-15974 (1999).
• L. Hammer, H. Graupner, V. Blum, K. Heinz, G.W. Ownby and D.M. Zehner,         
  Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl         
  Surface Science 412/413, 69-81 (1998).
• V. Blum, Ch. Rath, G.R. Castro, M. Kottcke, L. Hammer, and K. Heinz,         
  Ordered and disordered rippling in the CoAl(110)-(1×1) surface         
  Surface Review and Letters 3, 1409-1415 (1996).
• V. Blum, A. Brugger, A.P. Nixon, and T.E. Gallon,         
  The Auger (autoionizing) spectra excited by Argon and Neon ion bombardment of a magnesium surface         
  Journal of Physics: Condensed Matter 6, 9677-9688 (1994).