Departement für Chemie, Biochemie und Pharmazie

Team

Dr. Maximilian Amsler

Postdoc (March 2019 - February 2021), now at Bosch research

Departement für Chemie, Biochemie und Pharmazie

Education and research

2019 - 2021:
Post-doctoral researcher with Prof. Dr. Ulrich Aschauer, University of Bern, Switzerland
2017 - 2019:
Postdoctoral researcher with Prof. Cyrus Umrigar, Prof. B. R. Van Dover, Prof. Michael Thompson, and Prof. Carla Gomes at Cornell University, Ithaca, NY
2015 - 2017:
Postdoctoral researcher with Prof. Chris Wolverton at Northwestern University, Evanston, IL
2009 - 2015:
PhD in theoretical physics (2012) and subsequent postdoctoral researcher with Prof. Stefan Goedecker at the University of Basel, Switzerland
2007 - 2009:
M.Sc. in physics, University of Basel, Switzerland
2004 - 2007:
B.Sc. in physics, University of Basel, Switzerland

Publications

  1.  Amsler, M. Thermodynamics and superconductivity of SxSe1-xH3. Phys. Rev. B 2019, 99 (6), 060102.
  2.  Singh, S.; Zanolli, Z.; Amsler, M.; Belhadji, B.; Sofo, J. O.; Verstraete, M. J.; Romero, A. H. Low energy phases of bilayer Bi predicted by structure search in two dimensions. arXiv:1901.05060 [cond-mat] 2019.
  3.  Amsler, M.; Ward, L.; Hegde, V. I.; Goesten, M. G.; Yi, X.; Wolverton, C. Ternary mixed-anion semiconductors with tunable band gaps from machine-learning and crystal structure prediction. arXiv:1812.02708 [cond-mat] 2018.
  4.  Amsler, M.; Hegde, V. I.; Jacobsen, S. D.; Wolverton, C. Exploring the High-Pressure Materials Genome. Phys. Rev. X 2018, 8 (4), 041021.
  5.  Wang, D.; Amsler, M.; Hegde, V. I.; Saal, J. E.; Issa, A.; Zhou, B.-C.; Zeng, X.; Wolverton, C. Crystal structure, energetics, and phase stability of strengthening precipitates in Mg alloys: A first-principles study. Acta Materialia 2018, 158, 65–78.
  6.  Rostami, S.; Amsler, M.; Ghasemi, S. A. Optimized symmetry functions for machine-learning interatomic potentials of multicomponent systems. The Journal of Chemical Physics 2018, 149 (12), 124106.
  7.  Flores-Livas, J. A.; Tomerini, D.; Amsler, M.; Boziki, A.; Rothlisberger, U.; Goedecker, S. Emergence of hidden phases of methylammonium lead iodide CH3NH3PbI3 upon compression. Phys. Rev. Materials 2018, 2 (8), 085201.
  8.  Lu, C.; Amsler, M.; Chen, C. Unraveling the structure and bonding evolution of the newly discovered iron oxide FeO2. Phys. Rev. B 2018, 98 (5), 054102.
  9.  He, J.; Naghavi, S. S.; Hegde, V. I.; Amsler, M.; Wolverton, C. Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule. Chem. Mater. 2018.
  10.  Kim, S.; Hegde, V. I.; Yao, Z.; Lu, Z.; Amsler, M.; He, J.; Hao, S.; Croy, J. R.; Lee, E.; Thackeray, M. M.; et al. First-principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry. ACS Appl. Mater. Interfaces 2018.
  11.  Mohr, S.; Eixarch, M.; Amsler, M.; Mantsinen, M. J.; Genovese, L. Linear scaling DFT calculations for large tungsten systems using an optimized local basis. Nuclear Materials and Energy 2018.
  12.  Amsler, M. Minima Hopping Method for Predicting Complex Structures and Chemical Reaction Pathways. In Handbook of Materials Modeling: Applications: Current and Emerging Materials; Andreoni, W., Yip, S., Eds.; Springer International Publishing: Cham, 2018; pp 1–20. 
  13.  Amsler, M.; Yao, Z.; Wolverton, C. Cubine, a Quasi Two-Dimensional Copper–Bismuth Nanosheet. Chem. Mater. 2017, 29 (22), 9819–9828.
  14.  Eivari, H. A.; Ghasemi, S. A.; Tahmasbi, H.; Rostami, S.; Faraji, S.; Rasoulkhani, R.; Goedecker, S.; Amsler, M. Two-Dimensional Hexagonal Sheet of TiO2. Chem. Mater. 2017, 29 (20), 8594–8603.
  15.  Powderly, K. M.; Clarke, S. M.; Amsler, M.; Wolverton, C.; Malliakas, C. D.; Meng, Y.; Jacobsen, S. D.; Freedman, D. E. High-pressure discovery of β-NiBi. Chem. Commun. 2017, 53 (81), 11241–11244.
  16.  Amsler, M.; Wolverton, C. Dense superconducting phases of copper-bismuth at high pressure. Phys. Rev. Materials 2017, 1 (3), 031801.
  17.  Rasoulkhani, R.; Tahmasbi, H.; Ghasemi, S. A.; Faraji, S.; Rostami, S.; Amsler, M. Energy landscape of ZnO clusters and low-density polymorphs. Phys. Rev. B 2017, 96 (6), 064108.
  18.  Fisicaro, G.; Sicher, M.; Amsler, M.; Saha, S.; Genovese, L.; Goedecker, S. Surface reconstruction of fluorites in vacuum and aqueous environment. Phys. Rev. Materials 2017, 1 (3), 033609.
  19.  Amsler, M.; Clarke, S. M.; Walsh, J. P. S.; Yu, T.; Wang, Y.; Meng, Y.; Jacobsen, S. D.; Wolverton, C.; Freedman, D. E. Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study. Chem. Mater. 2017, 29(12), 5276–5285.
  20.  Ohno, S.; Aydemir, U.; Amsler, M.; Pöhls, J.-H.; Chanakian, S.; Zevalkink, A.; White, M. A.; Bux, S. K.; Wolverton, C.; Snyder, G. J. Achieving zT > 1 in Inexpensive Zintl Phase Ca9Zn4+xSb9 by Phase Boundary Mapping. Adv. Funct. Mater. 2017, 27 (20), 1606361.
  21.  Amsler, M.; Naghavi, S. S.; Wolverton, C. Prediction of superconducting iron–bismuth intermetallic compounds at high pressure. Chem. Sci. 2017, 8 (3), 2226–2234.
  22.  Faraji, S.; Ghasemi, S. A.; Rostami, S.; Rasoulkhani, R.; Schaefer, B.; Goedecker, S.; Amsler, M. High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride. Phys. Rev. B 2017, 95 (10), 104105.
  23.  Amsler, M.; He, J.; Xia, Y.; Naghavi, S. S.; Hegde, V. I.; Hao, S.; Goedecker, S.; Ozoliņš, V.; Wolverton, C. Ultralow Thermal Conductivity in Full Heusler Semiconductors. Phys. Rev. Lett. 2016, 117 (4), 046602.
  24.  Flores-Livas, J. A.; Amsler, M.; Heil, C.; Sanna, A.; Boeri, L.; Profeta, G.; Wolverton, C.; Goedecker, S.; Gross, E. K. U. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Phys. Rev. B 2016, 93 (2), 020508.
  25.  Zhu, L.; Amsler, M.; Fuhrer, T.; Schaefer, B.; Faraji, S.; Rostami, S.; Ghasemi, S. A.; Sadeghi, A.; Grauzinyte, M.; Wolverton, C.; et al. A fingerprint based metric for measuring similarities of crystalline structures. The Journal of Chemical Physics 2016, 144(3), 034203.
  26.  Valencia-Jaime, I.; Sarmiento-Pérez, R.; Botti, S.; Marques, M. A. L.; Amsler, M.; Goedecker, S.; Romero, A. H. Novel crystal structures for lithium–silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds 2016, 655, 147–154.
  27.  Clarke, S. M.; Walsh, J. P. S.; Amsler, M.; Malliakas, C. D.; Yu, T.; Goedecker, S.; Wang, Y.; Wolverton, C.; Freedman, D. E. Discovery of a Superconducting Cu–Bi Intermetallic Compound by High-Pressure Synthesis. Angew. Chem. Int. Ed. 2016, 55 (43), 13446–13449.
  28.  Amsler, M.; Goedecker, S.; Zeier, W. G.; Snyder, G. J.; Wolverton, C.; Chaput, L. ZnSb Polymorphs with Improved Thermoelectric Properties. Chem. Mater. 2016, 28 (9), 2912–2920.
  29.  Cerqueira, T. F. T.; Sarmiento-Pérez, R.; Amsler, M.; Nogueira, F.; Botti, S.; Marques, M. A. L. Materials Design On-the-Fly. J. Chem. Theory Comput. 2015, 11 (8), 3955–3960.
  30.  Cerqueira, T. F. T.; Lin, S.; Amsler, M.; Goedecker, S.; Botti, S.; Marques, M. A. L. Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction. Chem. Mater. 2015, 27 (13), 4562–4573.
  31.  Amsler, M.; Botti, S.; Marques, M. A. L.; Lenosky, T. J.; Goedecker, S. Low-density silicon allotropes for photovoltaic applications. Phys. Rev. B 2015, 92 (1), 014101.
  32.  Sarmiento-Pérez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Romero, A. H.; Botti, S.; Marques, M. A. L. Novel Phases of Lithium-Aluminum Binaries from First-Principles Structural Search. J Chem Phys 2015, 142 (2), 024710.
  33.  Ghasemi, S. A.; Lenosky, T. J.; Amsler, M.; Sadeghi, A.; Genovese, L.; Goedecker, S. Energetic and vibrational analysis of hydrogenated silicon $m$ vacancies above saturation. Phys. Rev. B 2014, 90 (5), 054117.
  34.  Schaefer, B.; Pal, R.; Khetrapal, N. S.; Amsler, M.; Sadeghi, A.; Blum, V.; Zeng, X. C.; Goedecker, S.; Wang, L.-S. Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters. ACS Nano 2014, 8 (7), 7413–7422.
  35.  Schaefer, B.; Mohr, S.; Amsler, M.; Goedecker, S. Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways. The Journal of Chemical Physics 2014, 140 (21), 214102.
  36.  Tran, H. D.; Amsler, M.; Botti, S.; Marques, M. A. L.; Goedecker, S. First-principles predicted low-energy structures of NaSc(BH4)4. The Journal of Chemical Physics 2014, 140 (12), 124708.
  37.  Mohr, S.; Pochet, P.; Amsler, M.; Schaefer, B.; Sadeghi, A.; Genovese, L.; Goedecker, S. Boron aggregation in the ground states of boron-carbon fullerenes. Phys. Rev. B2014, 89 (4), 041404.
  38.  Amsler, M.; Flores-Livas, J. A.; Botti, S.; Marques, M. A. L.; Goedecker, S. Comment on ``Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach''. Phys. Rev. Lett. 2014, 112 (19), 199801.
  39.  Amsler, M. K. Crystal structure prediction based on density functional theory. Thesis, University of Basel, 2014.
  40.  Sarmiento-Pérez, R.; Cerqueira, T. F. T.; Valencia-Jaime, I.; Amsler, M.; Goedecker, S.; Botti, S.; Marques, M. A. L.; Romero, A. H. Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search. New J. Phys. 2013, 15 (11), 115007.
  41.  Amsler, M.; Botti, S.; Marques, M. A. L.; Goedecker, S. Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface. Phys. Rev. Lett. 2013, 111 (13), 136101.
  42.  Amsler, M.; Flores-Livas, J. A.; Marques, M. A. L.; Botti, S.; Goedecker, S. Prediction of a novel monoclinic carbon allotrope. Eur. Phys. J. B 2013, 86 (9), 1–3.
  43.  Cerqueira, T. F. T.; Sarmiento-Pérez, R.; Trani, F.; Amsler, M.; Goedecker, S.; Marques, M. A. L.; Botti, S. The Crystal Structure of P-Type Transparent Conductive Oxide CuBO2. MRS Communications 2013, 3 (3), 157–160.
  44.  Huan, T. D.; Amsler, M.; Sabatini, R.; Tuoc, V. N.; Le, N. B.; Woods, L. M.; Marzari, N.; Goedecker, S. Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures. Phys. Rev. B 2013, 88 (2), 024108.
  45.  Botti, S.; Amsler, M.; Flores-Livas, J. A.; Ceria, P.; Goedecker, S.; Marques, M. A. L. Carbon structures and defect planes in diamond at high pressure. Phys. Rev. B 2013, 88 (1), 014102.
  46.  Huan, T. D.; Amsler, M.; Marques, M. A. L.; Botti, S.; Willand, A.; Goedecker, S. Low-Energy Polymeric Phases of Alanates. Phys. Rev. Lett. 2013, 110 (13), 135502.
  47.  Vergniory, M. G.; Marques, M. A. L.; Botti, S.; Amsler, M.; Goedecker, S.; Chulkov, E. V.; Ernst, A.; Romero, A. H. Comment on ``Topological Insulators in Ternary Compounds with a Honeycomb Lattice''. Phys. Rev. Lett. 2013, 110 (12), 129701.
  48.  Huan, T. D.; Amsler, M.; Tuoc, V. N.; Willand, A.; Goedecker, S. Low-energy structures of zinc borohydride Zn(BH4)2. Phys. Rev. B 2012, 86 (22), 224110.
  49.  Botti, S.; Flores-Livas, J. A.; Amsler, M.; Goedecker, S.; Marques, M. A. L. Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Phys. Rev. B 2012, 86 (12), 121204.
  50.  Amsler, M.; Flores-Livas, J. A.; Huan, T. D.; Botti, S.; Marques, M. A. L.; Goedecker, S. Novel Structural Motifs in Low Energy Phases of LiAlH4. Phys. Rev. Lett. 2012, 108 (20), 205505.
  51.  Flores-Livas, J. A.; Lehtovaara, L.; Amsler, M.; Goedecker, S.; Pailhès, S.; Botti, S.; San Miguel, A.; Marques, M. A. L. Raman activity of sp3 carbon allotropes under pressure: A density functional theory study. Phys. Rev. B 2012, 85 (15), 155428.
  52.  Flores-Livas, J. A.; Amsler, M.; Lenosky, T. J.; Lehtovaara, L.; Botti, S.; Marques, M. A. L.; Goedecker, S. High-Pressure Structures of Disilane and Their Superconducting Properties. Phys. Rev. Lett. 2012, 108 (11), 117004.
  53.  Amsler, M.; Flores-Livas, J. A.; Lehtovaara, L.; Balima, F.; Ghasemi, S. A.; Machon, D.; Pailhès, S.; Willand, A.; Caliste, D.; Botti, S.; et al. Crystal Structure of Cold Compressed Graphite. Phys. Rev. Lett. 2012, 108 (6), 065501.
  54.  De, S.; Willand, A.; Amsler, M.; Pochet, P.; Genovese, L.; Goedecker, S. Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon. Phys. Rev. Lett. 2011, 106 (22), 225502.
  55.  Amsler, M.; Goedecker, S. Crystal structure prediction using the minima hopping method. The Journal of Chemical Physics 2010, 133 (22), 224104.
  56.  Ghasemi, S. A.; Amsler, M.; Hennig, R. G.; Roy, S.; Goedecker, S.; Lenosky, T. J.; Umrigar, C. J.; Genovese, L.; Morishita, T.; Nishio, K. Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods. Phys. Rev. B 2010, 81 (21), 214107.
  57.  Amsler, M.; Ghasemi, S. A.; Goedecker, S.; Neelov, A.; Genovese, L. Adsorption of small NaCl clusters on surfaces of silicon nanostructures. Nanotechnology 2009, 20(44), 445301.