AIMS Group Publications

Selected publications:

• Jee Yung Park, Ruyi Song, Jie Liang, Linrui Jin, Kang Wang, Shunran Li, Enzheng Shi, Yao Gao, Matthias Zeller, Simon J. Teat, Peijun Guo, Libai Huang, Yong Sheng Zhao, Volker Blum and Letian Dou
  Thickness Control of Organic Semiconductor-Incorporated Perovskites 
  Nature Chemistry (2023).

• Manoj K. Jana, Ruyi Song, Yi Xie, Rundong Zhao, Peter C. Sercel, Volker Blum and David B. Mitzi
  Structural Descriptor for Enhanced Spin-Splitting in 2D Hybrid Perovskites 
  Nature Communications 12, 4982 (2021).
• 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]
• 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].
• 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 .
• 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 ] .
• 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). (Preprint download: pdf)
  4th most cited paper in NJP in past two years as of Dec. 20, 2013.
• 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)

Latest:

• Jee Yung Park, Ruyi Song, Jie Liang, Linrui Jin, Kang Wang, Shunran Li, Enzheng Shi, Yao Gao, Matthias Zeller, Simon J. Teat, Peijun Guo, Libai Huang, Yong Sheng Zhao, Volker Blum and Letian Dou
  Thickness Control of Organic Semiconductor-Incorporated Perovskites 
  Nature Chemistry (2023). DOI: 10.1038/s41557-023-01311-0
• Ruyi Song, Chi Liu, Yosuke Kanai, David B. Mitzi and Volker Blum 
  Structural and Electronic Tunability of Acene Alkylamine based Layered Hybrid Organic-Inorganic Perovskites from First Principles  
  Physical Review Materials 7, 084601 (2023). DOI: 10.1103/PhysRevMaterials.7.084601    
• Qinxuan Cao, Ruyi Song, Christopher C. S. Chan, Zhiyu Wang, Pui Ying Wong, Kan Sing Wong, Volker Blum and Haipeng Lu
  Chiral Perovskite Nanoplatelets with Tunable Circularly Polarized Luminescence in the Strong Confinement Regime 
  Advanced Optical Materials, 2203125 (2023). DOI: 10.1002/adom.2203125
• Young-Hoon Kim, Ruyi Song, Ji Hao, Yaxin Zhai, Liang Yan, Taylor Moot, Axel F. Palmstrom, Roman Brunecky, Wei You, Joseph J. Berry, Jeffrey L. Blackburn, Matthew C. Beard, Volker Blum and Joseph M. Luther
  The Structural Origin of Chiroptical Properties in Perovskite Nanocrystals with Chiral Organic Ligands 
  Advanced Functional Materials 32, 2200454 (2022). DOI: 10.1002/adfm.202200454
• Manoj K. Jana, Ruyi Song, Yi Xie, Rundong Zhao, Peter C. Sercel, Volker Blum and David B. Mitzi
  Structural Descriptor for Enhanced Spin-Splitting in 2D Hybrid Perovskites 
  Nature Communications 12, 4982 (2021). DOI: 10.1038/s41467-021-25149-7
• 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.

• 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).

• 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.

• 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

• 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

• 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

• 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).

• 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

• 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

• 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

• 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

• 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

• 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

• 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 .

• 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 .

• 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 ] .

• 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 .

• 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 8, 3008-3014 (2017). DOI:10.1021/acs.jpclett.7b00987 .

• 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).

• 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.

• 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.

• 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

• 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).

• 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 .

• 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.

• 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).
• 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
• 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).
• 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.
• 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.
• 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 .
• 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
• 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 .
• 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).
• 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).
• 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.
• 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), 7349-7359 (2014).
  See also Dave Bowler's recent blog entry, also found on Computational Chemistry Highlights.
• T. Schumann, M. Dubslaff, M.H. Oliveira Jr, M. Hanke, F. Fromm,T. Seyller, L. Nemec, V. Blum, M. Scheffler, J.M. J Lopes, H. Riechert,
  Structural investigation of nanocrystalline graphene grown on (6√3×6√3) R30°-reconstructed SiC surfaces by molecular beam epitaxy
  New Journal of Physics 15, 123034 (2013).
  On the theory side, this paper contains calculated reference values for the expected lattice parameter contraction (strain) from defects in graphene films.
• 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).
  This is a technical paper. The basis sets defined here will help us and others perform much more systematically converged high-level simulations of light element based materials in the future.

Click here for a full list of VB's publications, (roughly) by subject