Prof. Dr. Stefan Goedecker

Gubler, Moritz, Schäfer, Moritz R., Behler, Jörg, & Goedecker, Stefan. (2025). Accuracy of charge densities in electronic structure calculations [Journal-article]. The Journal of Chemical Physics, 162(9). https://doi.org/10.1063/5.0251833

Krummenacher, Marco, Tayfuroglu, Omer, Finkler, Jonas, Huber, Hannes, & Goedecker, Stefan. (2024). Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate [Posted-content]. In Research Square Platform LLC. Research Square Company. https://doi.org/10.21203/rs.3.rs-4318358/v1

Sommer-Jörgensen, M., & Goedecker, S. (2024). COMPASS: Double-ended saddle point search as a constrained optimization problem. Journal of Chemical Physics, 160(6). https://doi.org/10.1063/5.0186903

Krummenacher, Marco, Gubler, Moritz, Finkler, Jonas A., Huber, Hannes, Sommer-Jörgensen, Martin, & Goedecker, Stefan. (2024). Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE). SoftwareX, 25. https://doi.org/10.1016/j.softx.2024.101632

Gubler, Moritz, Krummenacher, Marco, Huber, Hannes, & Goedecker, Stefan. (2023). Efficient variable cell shape geometry optimization. Journal of Computational Physics: X, 17. https://doi.org/10.1016/j.jcpx.2023.100131

Valastro, Salvatore, Smecca, Emanuele, Mannino, Giovanni, Bongiorno, Corrado, Fisicaro, Giuseppe, Goedecker, Stefan, Arena, Valentina, Spampinato, Carlo, Deretzis, Ioannis, Dattilo, Sandro, Scamporrino, Andrea, Carroccio, Sabrina, Fazio, Enza, Neri, Fortunato, Bisconti, Francesco, Rizzo, Aurora, Spinella, Corrado, La Magna, Antonino, & Alberti, Alessandra. (2023). Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge. Nature Sustainability, 6(8), 974–983. https://doi.org/10.1038/s41893-023-01120-w

Ko, Tsz Wai, Finkler, Jonas A., Goedecker, Stefan, & Behler, Jörg. (2023). Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding. Journal of Chemical Theory and Computation, 19(12), 3567–3579. https://doi.org/10.1021/acs.jctc.2c01146

Fisicaro, Giuseppe, Schaefer, Bastian, Finkler, Jonas A., & Goedecker, Stefan. (2023). Principles of isomer stability in small clusters. Materials Advances, 4(7), 1746–1768. https://doi.org/10.1039/d2ma01088g

Finkler, Jonas A., & Goedecker, Stefan. (2023). Experimental absence of the non-perovskite ground state phases of MaPbI₃ explained by a Funnel Hopping Monte Carlo study based on a neural network potential. Materials Advances, 4(1), 184–194. https://doi.org/10.1039/d2ma00958g

Gubler, Moritz, Krummenacher, Marco, Finkler, Jonas A, Flores-Livas, José A, & Goedecker, Stefan. (2023). The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity. New Journal of Physics, 25(12). https://doi.org/10.1088/1367-2630/ad0e1a

Huber, Hannes, Sommer-Jörgensen, Martin, Gubler, Moritz, & Goedecker, Stefan. (2023). Targeting high symmetry in structure predictions by biasing the potential energy surface. Physical Review Research, 5(1). https://doi.org/10.1103/physrevresearch.5.013189

Gubler, Moritz, Flores-Livas, José A., Kozhevnikov, Anton, & Goedecker, Stefan. (2022). Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides. Physical Review Materials, 6(1), 14801. https://doi.org/10.1103/physrevmaterials.6.014801

Parsaeifard, Behnam, & Goedecker, Stefan. (2022). Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions. Journal of Chemical Physics, 156(3), 34302. https://doi.org/10.1063/5.0070488

Parsaeifard, Behnam, Krummenacher, Marco, & Goedecker, Stefan. (2022). Response to “Comment on ‘Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four-body interactions’” [J. Chem. Phys. 156, 034302 (2022)]. The Journal of Chemical Physics, 157(17), 177102. https://doi.org/10.1063/5.0099525

Zhang, Shuai, Karasiev, Valentin V., Shaffer, Nathaniel, Mihaylov, Deyan I., Nichols, Katarina, Paul, Reetam, Goshadze, R. M. N., Ghosh, Maitrayee, Hinz, Joshua, Epstein, Reuben, Goedecker, Stefan, & Hu, S. X. (2022). First-principles equation of state of CHON resin for inertial confinement fusion applications. Physical review E, 106(4-2), 45207. https://doi.org/10.1103/physreve.106.045207

Tahmasbi, Hossein, Goedecker, Stefan, & Ghasemi, S. Alireza. (2021). Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering. Physical Review Materials, 5(8). https://doi.org/10.1103/physrevmaterials.5.083806

Rahmatizad Khajehpasha, Ehsan, Goedecker, Stefan, & Ghasemi, S. Alireza. (2021). New strontium titanate polymorphs under high pressure. Journal of Computational Chemistry, 42(10), 699–705. https://doi.org/10.1002/jcc.26490

Ko, Tsz Wai, Finkler, Jonas A., Goedecker, Stefan, & Behler, Joerg. (2021). General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer. Accounts of Chemical Research, 54(4), 808–817. https://doi.org/10.1021/acs.accounts.0c00689

Ko, Tsz Wai, Finkler, Jonas A., Goedecker, Stefan, & Behler, Jörg. (2021). A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer. Nature Communications, 12(1), 398. https://doi.org/10.1038/s41467-020-20427-2

Parsaeifard, Behnam, De, Deb Sankar, Finkler, Jonas A., & Goedecker, Stefan. (2021). Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System. Condensed Matter, 6(1), 9. https://doi.org/10.3390/condmat6010009

Rostami, Samare, Ghasemi, S. Alireza, & Goedecker, Stefan. (2021). Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique. Physical Review Materials, 5(12), 123603. https://doi.org/10.1103/physrevmaterials.5.123603

De, Deb Sankar, Schaefer, Bastian, von Issendorff, Bernd, & Goedecker, Stefan. (2020). Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited. Physical Review B, 101(21), 214303. https://doi.org/10.1103/physrevb.101.214303

Finkler, Jonas A., & Goedecker, Stefan. (2020). Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity. Journal of Clinical Physics, 152(16), 164106. https://doi.org/10.1063/5.0004106

Fisicaro, Giuseppe, Filice, Simona, Scalese, Silvia, Compagnini, Giuseppe, Reitano, Riccardo, Genovese, Luigi, Goedecker, Stefan, Deretzis, Ioannis, & La Magna, Antonino. (2020). Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces. Journal of Physical Chemistry C, 124(4), 2406–2419. https://doi.org/10.1021/acs.jpcc.9b05400

Parsaeifard, Behnam, De, Deb Sankar, Christensen, Anders Steen, Faber, Felix Andreas, Kocer, Emir, De, Sandip, Behler, Jörg, Lilienfeld, Anatole von, & Goedecker, Stefan. (2020). An assessment of the structural resolution of various fingerprints commonly used in machine learning. Machine Learning: Science and Technology, 2(1), 15018. https://doi.org/10.1088/2632-2153/abb212

Parsaeifard, Behnam, Tomerini, Daniele, De, Deb Sankar, & Goedecker, Stefan. (2020). Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression. Journal of Chemical Physics, 153(21), 214104. https://doi.org/10.1063/5.0030061

Ratcliff, Laura E., Dawson, William, Fisicaro, Giuseppe, Caliste, Damien, Mohr, Stephan, Degomme, Augustin, Videau, Brice, Cristiglio, Viviana, Stella, Martina, D’Alessandro, Marco, Goedecker, Stefan, Nakajima, Takahito, Deutsch, Thierry, & Genovese, Luigi. (2020). Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. Journal of Chemical Physics, 152(19), 194110. https://doi.org/10.1063/5.0004792

Andreussi, Oliviero, Hormann, Nicolas Georg, Nattino, Francesco, Fisicaro, Giuseppe, Goedecker, Stefan, & Marzari, Nicola. (2019). Solvent-Aware Interfaces in Continuum Solvation. Journal of Chemical Theory and Computation, 15(3), 1996–2009. https://doi.org/10.1021/acs.jctc.8b01174

De , Deb Sankar, Krummenacher, Marco, Schaefer, Bastian, & Goedecker, Stefan. (2019). Finding Reaction Pathways with Optimal Atomic Index Mappings. Physical Review Letters, 123(20), 206102. https://doi.org/10.1103/physrevlett.123.206102

Dutta, D., De, D. S., Fan, D., Roy, S., Alfieri, G., Camarda, M., Amsler, M., Lehmann, J., Bartolf, H., Goedecker, S., & Jung, T. A. (2019). Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET. Applied Physics Letters, 115(10), 101601. https://doi.org/10.1063/1.5112779

Faraji, Somayeh, Ghasemi, S. Alireza, Parsaeifard, Behnam, & Goedecker, Stefan. (2019). Surface reconstructions and premelting of the (100) CaF2 surface. Physical Chemistry Chemical Physics, 21(29), 16270–16281. https://doi.org/10.1039/c9cp02213a

Fessler, Gregor, Sadeghi, Ali, Glatzel, Thilo, Goedecker, Stefan, & Meyer, Ernst. (2019). Atomic Friction: Anisotropy and Asymmetry Effects. Tribology Letters, 67(2), 59. https://doi.org/10.1007/s11249-019-1172-9

Flores-Livas, José A., Sarmiento-Pérez, R., Botti, Silvana, Goedecker, Stefan, & Marques, Miguel A. L. (2019). Rare-earth magnetic nitride perovskites. Journal of Physics: Materials, 2(2), 025003 (11 pp.). https://doi.org/10.1088/2515-7639/ab083e

Fremy-Koch, Sweetlana, Sadeghi, Ali, Pawlak, Rémy, Kawai, Shigeki, Baratoff, Alexis, Goedecker, Stefan, Meyer, Ernst, & Glatzel, Thilo. (2019). Controlled switching of a single CuPc molecule on Cu(111) at low temperature. Physical Review B, 100(15), 155427. https://doi.org/10.1103/physrevb.100.155427

Grauszinyte, Migle, Tomerini, Daniele, Goedecker, Stefan, & Flores-Livas, Jose A. (2019). Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor. Journal of Physical Chemistry C, 123(24), 14909–14913. https://doi.org/10.1021/acs.jpcc.9b02049

Grauzinyte, Migle, Botti, Silvana, Marques, Miguel A. L., Goedecker, Stefan, & Flores-Livas, Jose A. (2019). Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21(35), 18839–18849. https://doi.org/10.1039/c9cp02711d

Puglisi, Rosaria A., Caccamo, Sebastiano, Bongiorno, Corrado, Fisicaro, Giuseppe, Genovese, Luigi, Goedecker, Stefan, Mannino, Giovanni, & La Magna, Antonino. (2019). Direct observation of single organic molecules grafted on the surface of a silicon nanowire. Scientific Reports, 9(1), 5647. https://doi.org/10.1038/s41598-019-42073-5

Sun, Yu, Amsler, Maximilian, Goedecker, Stefan, Caravella, Alessio, Yoshida, Masaki, & Kato, Masako. (2019). Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors. CrystEngComm, 21(26), 3948–3953. https://doi.org/10.1039/c9ce00440h

De, Deb Sankar, Flores-Livas, Jose A., Saha, Santanu, Genovese, Luigi, & Goedecker, Stefan. (2018). Stable structures of exohedrally decorated C60-fullerenes. Carbon, 129, 847–853. https://doi.org/10.1016/j.carbon.2017.11.086

De, Deb Sankar, Saha, Santanu, Genovese, Luigi, & Goedecker, Stefan. (2018). Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60. Physical Review A, 97(6), 63401. https://doi.org/10.1103/physreva.97.063401

Flores-Livas, Jose A., Tomerini, Daniele, Amsler, Maximilian, Boziki, Ariadni, Rothlisberger, Ursula, & Goedecker, Stefan. (2018). Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression. Physical Review Materials, 2(8), 085201 (8 pp.). https://doi.org/10.1103/physrevmaterials.2.085201

Grauzinyte, Migle, Goedecker, Stefan, & Flores-Livas, Jose A. (2018). Towards bipolar tin monoxide: Revealing unexplored dopants. Physical Review Materials, 2(10), 104604. https://doi.org/10.1103/physrevmaterials.2.104604

Ratcliff, Laura E., Degomme, A., Flores-Livas, Jose A., Goedecker, Stefan, & Genovese, Luigi. (2018). Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers. Journal of Physics-Condensed Matter, 30(9), 95901. https://doi.org/10.1088/1361-648x/aaa8c9

Rucavado, Esteban, Grauzinyte, Migle, Flores-Livas, Jose A., Jeangros, Quentin, Landucci, Federica, Lee, Yeonbae, Koida, Takashi, Goedecker, Stefan, Hessler-Wyser, Aicha, Ballif, Christophe, & Morales-Masis, Monica. (2018). New Route for ``Cold-Passivation`` of Defects in Tin-Based Oxides. Journal of Physical Chemistry C, 122(31), 17612–17620. https://doi.org/10.1021/acs.jpcc.8b02302

Eivari, Hossein Asnaashari, Ghasemi, S. Alireza, Tahmasbi, Hossein, Rostami, Samare, Faraji, Somayeh, Rasoulkhani, Robabe, Goedecker, Stefan, & Amsler, Maximilian. (2017). Two-Dimensional Hexagonal Sheet of TiO2. Chemistry of Materials, 29(20), 8594–8603. https://doi.org/10.1021/acs.chemmater.7b02031

Fisicaro, Giuseppe, Genovese, Luigi, Andreussi, Oliviero, Mandal, Sagarmoy, Nair, Nisanth N., Marzari, Nicola, & Goedecker, Stefan. (2017). Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of Chemical Theory and Computation, 13(8), 3829–3845. https://doi.org/10.1021/acs.jctc.7b00375

Fisicaro, Giuseppe, Sicher, Michael, Amsler, Maximilian, Saha, Santanu, Genovese, Luigi, & Goedecker, Stefan. (2017). Surface reconstruction of fluorites in vacuum and aqueous environment. Physical Review Materials, 1(3), 33609. https://doi.org/10.1103/physrevmaterials.1.033609

Flores-Livas, Jose A., Sanna, Antonio, Drozdov, Alexander P., Boeri, Lilia, Profeta, Gianni, Eremets, Mikhail, & Goedecker, Stefan. (2017). Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure. Physical Review Materials, 1(2), 24802. https://doi.org/10.1103/physrevmaterials.1.024802

Flores-Livas, Jose A., Sanna, Antonio, Grauzinyte, Migle, Davydov, Arkadiy, Goedecker, Stefan, & Marques, Miguel A. L. (2017). Emergence of superconductivity in doped H2O ice at high pressure. Scientific Reports, 7(1), 6825. https://doi.org/10.1038/s41598-017-07145-4

Grauzinyte, Migle, Goedecker, Stefan, & Flores-Livas, Jose A. (2017). Computational Screening of Useful Hole Electron Dopants in SnO2. Chemistry of Materials, 29(23), 10095–10103. https://doi.org/10.1021/acs.chemmater.7b03862

Jensen, Stig Rune, Saha, Santanu, Flores-Livas, Jose A., Huhn, William, Blum, Volker, Goedecker, Stefan, & Frediani, Luca. (2017). The Elephant in the Room of Density Functional Theory Calculations. Journal of Physical Chemistry Letters, 8(7), 1449–1457. https://doi.org/10.1021/acs.jpclett.7b00255

Pawlak, Remy, Sadeghi, Ali, Johr, Res, Hinaut, Antoine, Meier, Tobias, Kawai, Shigeki, Zajac, Lukasz, Olszowski, Piotr, Godlewski, Szymon, Such, Bartosz, Glatzel, Thilo, Goedecker, Stefan, Szymonski, Marek, & Meyer, Ernst. (2017). Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile. Journal of Physical Chemistry C, 121(6), 3607–3614. https://doi.org/10.1021/acs.jpcc.6b11873

Piquero-Zulaica, Ignacio, Lobo-Checa, Jorge, Sadeghi, Ali, Abd El-Fattah, Zakaria M., Mitsui, Chikahiko, Okamoto, Toshihiro, Pawlak, Remy, Meier, Tobias, Arnau, Andres, Ortega, J. Enrique, Takeya, Jun, Goedecker, Stefan, Meyer, Ernst, & Kawai, Shigeki. (2017). Precise engineering of quantum dot array coupling through their barrier widths. Nature Communications, 8(1), 787. https://doi.org/10.1038/s41467-017-00872-2

Saha, Santanu, Genovese, Luigi, & Goedecker, Stefan. (2017). Metastable exohedrally decorated Borospherene B-40. Scientific Reports, 7, 7618. https://doi.org/10.1038/s41598-017-06877-7

Amsler, Maximilian, Goedecker, Stefan, Zeier, Wolfgang G., Snyder, G. Jeffrey, Wolverton, Chris, & Chaput, Laurent. (2016). ZnSb Polymorphs with Improved Thermoelectric Properties. Chemistry of Materials, 28(9), 2912–2920. https://doi.org/10.1021/acs.chemmater.5b03856

Clarke, Samantha M., Walsh, James P. S., Amsler, Maximilian, Malliakas, Christos D., Yu, Tony, Goedecker, Stefan, Wang, Yanbin, Wolverton, Chris, & Freedman, Danna E. (2016). Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis. Angewandte Chemie International Edition, 55(43), 13446–13449. https://doi.org/10.1002/anie.201605902

Fisicaro, G., Genovese, L., Andreussi, O., Marzari, N., & Goedecker, S. (2016). A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments. Journal of Chemical Physics, 144(1), 14103. https://doi.org/10.1063/1.4939125

Flores-Livas, Jose A., Amsler, Maximilian, Heil, Christoph, Sanna, Antonio, Boeri, Lilia, Profeta, Gianni, Wolverton, Chris, Goedecker, Stefan, & Gross, E. K. U. (2016). Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure. Physical Review B, 93(2), 20508. https://doi.org/10.1103/physrevb.93.020508

He, Jiangang, Amsler, Maximilian, Xia, Yi, Naghavi, S. Shahab, Hegde, Vinay I., Hao, Shiqiang, Goedecker, Stefan, Ozolins, Vidvuds, & Wolverton, Chris. (2016). Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters, 117(4), 46602. https://doi.org/10.1103/physrevlett.117.046602

Kawai, Shigeki, Sadeghi, Ali, Okamoto, Toshihiro, Mitsui, Chikahiko, Pawlak, Remy, Meier, Tobias, Takeya, Jun, Goedecker, Stefan, & Meyer, Ernst. (2016). Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy. Small, 12(38), 5303–5311. https://doi.org/10.1002/smll.201601216

Lejaeghere, Kurt, Bihlmayer, Gustav, Bjoerkman, Torbjoern, Blaha, Peter, Bluegel, Stefan, Blum, Volker, Caliste, Damien, Castelli, Ivano E., Clark, Stewart J., Dal Corso, Andrea, de Gironcoli, Stefano, Deutsch, Thierry, Dewhurst, John Kay, Di Marco, Igor, Draxl, Claudia, Dulak, Marcin, Eriksson, Olle, Flores-Livas, Jose A., Garrity, Kevin F., et al. (2016). Reproducibility in density functional theory calculations of solids. Science, 351(6280), aad3000. https://doi.org/10.1126/science.aad3000

Schaefer, Bastian, & Goedecker, Stefan. (2016). Computationally efficient characterization of potential energy surfaces based on fingerprint distances. Journal of Chemical Physics, 145(3), 34101. https://doi.org/10.1063/1.4956461

Valencia-Jaime, Irais, Sarmiento-Perez, Rafael, Botti, Silvana, Marques, Miguel A. L., Amsler, M., Goedecker, S., & Romero, Aldo H. (2016). Novel crystal structures for lithium-silicon alloy predicted by minima hopping method. Journal of Alloys and Compounds, 655, 147–154. https://doi.org/10.1016/j.jallcom.2015.09.101

Zhu, Li, Amsler, Maximilian, Fuhrer, Tobias, Schaefer, Bastian, Faraji, Somayeh, Rostami, Samare, Ghasemi, S. Alireza, Sadeghi, Ali, Grauzinyte, Migle, Wolverton, Chris, & Goedecker, Stefan. (2016). A fingerprint based metric for measuring similarities of crystalline structures. Journal of Chemical Physics, 144(3), 34203. https://doi.org/10.1063/1.4940026

Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., Lenosky, Thomas J., & Goedecker, Stefan. (2015). Low-density silicon allotropes for photovoltaic applications. Physical Review B, 92(1), 14101. https://doi.org/10.1103/physrevb.92.014101

Cerqueira, Tiago F. T., Lin, Sun, Amsler, Maximilian, Goedecker, Stefan, Botti, Silvana, & Marques, Miguel A. L. (2015). Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction. Chemistry of Materials, 27(13), 4562–4573. https://doi.org/10.1021/acs.chemmater.5b00716

Ghasemi, S. Alireza, Hofstetter, Albert, Saha, Santanu, & Goedecker, Stefan. (2015). Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network. Physical Review B: Condensed Matter and Materials Physics, 92(4), 45131. https://doi.org/10.1103/physrevb.92.045131

Joehr, Res, Hinaut, Antoine, Pawlak, Remy, Sadeghi, Ali, Saha, Santanu, Goedecker, Stefan, Such, Bartosz, Szymonski, Marek, Meyer, Ernst, & Glatzel, Thilo. (2015). Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110). Journal of Chemical Physics, 143(9), 94202. https://doi.org/10.1063/1.4929608

Mohr, Stephan, Ratcliff, Laura E., Genovese, Luigi, Caliste, Damien, Boulanger, Paul, Goedecker, Stefan, & Deutsch, Thierry. (2015). Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17(47), 70–31360. https://doi.org/10.1039/c5cp00437c

Pawlak, Remy, Marot, Laurent, Sadeghi, Ali, Kawai, Shigeki, Glatzel, Thilo, Reimann, Peter, Goedecker, Stefan, Guentherodt, Hans-Joachim, & Meyer, Ernst. (2015). Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy. Scientific Reports, 5, 13143. https://doi.org/10.1038/srep13143

Sarmiento-Pérez, Rafael, Cerqueira, Tiago F. T., Valencia-Jaime, Irais, Amsler, Maximilian, Goedecker, Stefan, Romero, Aldo H., Botti, Silvana, & Marques, Miguel A. L. (2015). Novel phases of lithium-aluminum binaries from first-principles structural search. Journal of Chemical Physics, 142(2). https://doi.org/10.1063/1.4905141

Schaefer, Bastian, Ghasemi, S. Alireza, Roy, Shantanu, & Goedecker, Stefan. (2015). Stabilized quasi-Newton optimization of noisy potential energy surfaces. Journal of Chemical Physics, 142(3), 34112. https://doi.org/10.1063/1.4905665

Amsler, Maximilian, Flores-Livas, José A., Botti, Silvana, Marques, Miguel A. L., & Goedecker, Stefan. (2014). Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design ApproachComment. Physical Review Letters, 112(19), 199801. https://doi.org/10.1103/physrevlett.112.199801

De, Sandip, Schaefer, Bastian, Sadeghi, Ali, Sicher, Michael, Kanhere, D. G., & Goedecker, Stefan. (2014). Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape. Physical Review Letters, 112(8), 83401. https://doi.org/10.1103/physrevlett.112.083401

Ghasemi, S. Alireza, Lenosky, Thomas J., Amsler, Maximilian, Sadeghi, Ali, Genovese, Luigi, & Goedecker, Stefan. (2014). Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation. Physical Review B: Condensed Matter and Materials Physics, 90(5), 54117. https://doi.org/10.1103/physrevb.90.054117

Kawai, Shigeki, Koch, Matthias, Gnecco, Enrico, Sadeghi, Ali, Pawlak, Rémy, Glatzel, Thilo, Schwarz, Jutta, Goedecker, Stefan, Hecht, Stefan, Baratoff, Alexis, Grill, Leonhard, & Meyer, Ernst. (2014). Quantifying the atomic-level mechanics of single long physisorbed molecular chains. Proceedings of the National Academy of Sciences of the United States of America, 111(11), 72–3968. https://doi.org/10.1073/pnas.1319938111

Kawai, Shigeki, Sadeghi, Ali, Xu, Feng, Peng, Lifen, Pawlak, Rémy, Glatzel, Thilo, Willand, Alexander, Orita, Akihiro, Otera, Junzo, Goedecker, Stefan, & Meyer, Ernst. (2014). Correction to Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations. ACS Nano, 8(3), 3099. https://doi.org/10.1021/nn501052v

Mohr, Stephan, Pochet, Pascal, Amsler, Maximilian, Schaefer, Bastian, Sadeghi, Ali, Genovese, Luigi, & Goedecker, Stefan. (2014). Boron aggregation in the ground states of boron-carbon fullerenes. Physical Review B, 89(4), 41404. https://doi.org/10.1103/physrevb.89.041404

Mohr, Stephan, Ratcliff, Laura E., Boulanger, Paul, Genovese, Luigi, Caliste, Damien, Deutsch, Thierry, & Goedecker, Stefan. (2014). Daubechies wavelets for linear scaling density functional theory. Journal of Chemical Physics, 140(20), 204110. https://doi.org/10.1063/1.4871876

Schaefer, Bastian, Mohr, Stephan, Amsler, Maximilian, & Goedecker, Stefan. (2014). Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways. Journal of Chemical Physics, 140(21), 214102. https://doi.org/10.1063/1.4878944

Schaefer, Bastian, Pal, Rhitankar, Khetrapal, Navneet S., Amsler, Maximilian, Sadeghi, Ali, Blum, Volker, Zeng, Xiao Cheng, Goedecker, Stefan, & Wang, Lai-Sheng. (2014). Isomerism and Structural Fluxionality in the Au-26 and Au-26(-) Nanoclusters. ACS Nano, 8(7), 7413–7422. https://doi.org/10.1021/nn502641q

Tran, Huan Doan, Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., & Goedecker, Stefan. (2014). First-principles predicted low-energy structures of NaSc(BH4)(4). Journal of Chemical Physics, 140(12), 124708. https://doi.org/10.1063/1.4869194

Amsler, Maximilian, Botti, Silvana, Marques, Miguel A. L., & Goedecker, Stefan. (2013). Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface. Physical Review Letters, 111(13), 136101. https://doi.org/10.1103/physrevlett.111.136101

Amsler, Maximilian, Flores-Livas, Jose A., Marques, Miguel A. L., Botti, Silvana, & Goedecker, Stefan. (2013). Prediction of a novel monoclinic carbon allotrope. The European Physical Journal. B, Condensed Matter, 86(9), 383. https://doi.org/10.1140/epjb/e2013-40639-4

Botti, Silvana, Amsler, Maximilian, Flores-Livas, Jose A., Ceria, Paul, Goedecker, Stefan, & Marques, Miguel A. L. (2013). Carbon structures and defect planes in diamond at high pressure. Physical Review B: Condensed Matter and Materials Physics, 88(1), 14102. https://doi.org/10.1103/physrevb.88.014102

Cerqueira, Tiago F. T., Sarmiento-Perez, Rafael, Trani, Fabio, Amsler, Maximilian, Goedecker, Stefan, Marques, Miguel A. L., & Botti, Silvana. (2013). The crystal structure of p-type transparent conductive oxide CuBO2. Mrs Communications, 3(3), 157–160. https://doi.org/10.1557/mrc.2013.21

Dugan, Nazim, Genovese, Luigi, & Goedecker, Stefan. (2013). A customized 3D GPU Poisson solver for free boundary conditions. Computer Physics Communications, 184(8), 1815–1820. https://doi.org/10.1016/j.cpc.2013.02.024

Huan, Tran Doan, Amsler, Maximilian, Sabatini, Riccardo, Tuoc, Vu Ngoc, Le, Nam Ba, Woods, Lilia M., Marzari, Nicola, & Goedecker, Stefan. (2013). Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures. Physical Review B: Condensed Matter and Materials Physics, 88(2), 24108. https://doi.org/10.1103/physrevb.88.024108

Kawai, Shigeki, Sadeghi, Ali, Feng, Xu, Lifen, Peng, Pawlak, Rémy, Glatzel, Thilo, Willand, Alexander, Orita, Akihiro, Otera, Junzo, & Goedecker, Stefan. (2013). Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations. ACS Nano, 7(10), 9098–9105. https://doi.org/10.1021/nn403672m

Kawai, Shigeki, Sadeghi, Ali, Feng, Xu, Lifen, Peng, Pawlak, Remy, Glatzel, Thilo, Willand, Alexander, Orita, Akihiro, Otera, Junzo, Goedecker, Stefan, & Meyer, Ernst. (2013). Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations. ACS Nano, 7(10), 105–9098. https://doi.org/10.1021/nn403672m

Sadeghi, Ali, Baratoff, Alexis, & Goedecker, Stefan. (2013). Electrostatic interactions with dielectric samples in scanning probe microscopies. Physical Review B: Condensed Matter and Materials Physics, 88(3), 35436. https://doi.org/10.1103/physrevb.88.035436

Sadeghi, Ali, Ghasemi, S. Alireza, Schaefer, Bastian, Mohr, Stephan, Lill, Markus A., & Goedecker, Stefan. (2013). Metrics for measuring distances in configuration spaces. Journal of Chemical Physics, 139(18), 184118. https://doi.org/10.1063/1.4828704

Sarmiento-Perez, Rafael, Cerqueira, Tiago F. T., Valencia-Jaime, Irais, Amsler, Maximilian, Goedecker, Stefan, Botti, Silvana, Marques, Miguel A. L., & Romero, Aldo H. (2013). Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search. New Journal of Physics, 15, 115007. https://doi.org/10.1088/1367-2630/15/11/115007

Vergniory, M. G., Marques, M. A. L., Botti, S., Amsler, M., Goedecker, S., Chulkov, E. V., Ernst, A., & Romero, A. H. (2013). Comment on “Topological Insulators in Ternary Compounds with a Honeycomb Lattice”. Physical Review Letters, 110(12), 129701. https://doi.org/10.1103/physrevlett.110.129701

Willand, Alex, Kvashnin, Yaroslav O., Genovese, Luigi, Vázquez-Mayagoitia, Álvaro, Deb, Arpan Krishna, Sadeghi, Ali, Deutsch, Thierry, & Goedecker, Stefan. (2013). Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations. Journal of Chemical Physics, 138(10), 104109. https://doi.org/10.1063/1.4793260

Alam, Sadaf R., Fourestey, Gilles, Videau, Brice, Genovese, Luigi, Goedecker, Stefan, & Dugan, Nazim. (2012). Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models. In Chapman, Barbara M.; Massaioli, Federico; Müller, Matthias S.; Rorro, Marco (Ed.), OpenMP in a Heterogeneous World (pp. 267–270). Springer. https://doi.org/10.1007/978-3-642-30961-8_23

Amsler, Maximilian, Flores-Livas, José A., Huan, Tran Doan, Botti, Silvana, Marques, Miguel A. L., & Goedecker, Stefan. (2012). Novel structural motifs in low energy phases of LiAlH4. Physical Review Letters, 108(20), 205505. https://doi.org/10.1103/physrevlett.108.205505

Amsler, Maximilian, Flores-Livas, Jose A., Lehtovaara, Lauri, Balima, Felix, Ghasemi, S. Alireza, Machon, Denis, Pailhes, Stephane, Willand, Alexander, Caliste, Damien, Botti, Silvana, San Miguel, Alfonso, Goedecker, Stefan, & Marques, Miguel A. L. (2012). Crystal Structure of Cold Compressed Graphite. Physical Review Letters, 108(6), 65501. https://doi.org/10.1103/physrevlett.108.065501

Botti, Silvana, Flores-Livas, Jose A., Amsler, Maximilian, Goedecker, Stefan, & Marques, Miguel A. L. (2012). Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications. Physical Review B, 86(12), 121204. https://doi.org/10.1103/physrevb.86.121204

Flores-Livas, Jose A., Amsler, Maximilian, Lenosky, Thomas J., Lehtovaara, Lauri, Botti, Silvana, Marques, Miguel A. L., & Goedecker, Stefan. (2012). High-Pressure Structures of Disilane and Their Superconducting Properties. Physical Review Letters, 108(11), 117004. https://doi.org/10.1103/physrevlett.108.117004