Publications

Finkler, J. A. and Goedecker, S. (2020) ‘Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity’, Journal of Clinical Physics. American Institute of Physics , 152(16), p. 164106. doi: 10.1063/5.0004106.   edoc | Open Access
Ratcliff, L. E., Dawson, W., Fisicaro, G., Caliste, D., Mohr, S., Degomme, A., Videau, B., Cristiglio, V., Stella, M., D’Alessandro, M., Goedecker, S., Nakajima, T., Deutsch, T. and Genovese, L. (2020) ‘Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations’, Journal of Chemical Physics. AIP Publishing, 152(19), p. 194110. doi: 10.1063/5.0004792.   edoc
Fisicaro, G., Filice, S., Scalese, S., Compagnini, G., Reitano, R., Genovese, L., Goedecker, S., Deretzis, I. and La Magna, A. (2020) ‘Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces’, Journal of Physical Chemistry C. American Chemical Society, 124(4), pp. 2406-2419. doi: 10.1021/acs.jpcc.9b05400.   edoc | Open Access
De, D. S., Schaefer, B., von Issendorff, B. and Goedecker, S. (2020) ‘Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited’, Physical Review B. American Physical Society, 101(21), p. 214303. doi: 10.1103/PhysRevB.101.214303.   edoc | Open Access
Parsaeifard, B., De, D. S., Christensen, A. S., Faber, F. A., Kocer, E., De, S., Behler, J., Lilienfeld, A. von and Goedecker, S. (2020) ‘An assessment of the structural resolution of various fingerprints commonly used in machine learning’, Machine Learning: Science and Technology. IOP Publishing. Available at: http://iopscience.iop.org/article/10.1088/2632-2153/abb212.   
Puglisi, R. A., Caccamo, S., Bongiorno, C., Fisicaro, G., Genovese, L., Goedecker, S., Mannino, G. and La Magna, A. (2019) ‘Direct observation of single organic molecules grafted on the surface of a silicon nanowire’, Scientific reports. Nature Publishing Group, 9, p. 5647. doi: 10.1038/s41598-019-42073-5.   edoc
Fessler, G., Sadeghi, A., Glatzel, T., Goedecker, S. and Meyer, E. (2019) ‘Atomic Friction: Anisotropy and Asymmetry Effects’, Tribology Letters, 67(2), p. 59. doi: 10.1007/s11249-019-1172-9.   edoc
Fremy-Koch, S., Sadeghi, A., Pawlak, R., Kawai, S., Baratoff, A., Goedecker, S., Meyer, E. and Glatzel, T. (2019) ‘Controlled switching of a single CuPc molecule on Cu(111) at low temperature’, Physical Review B. American Physical Society, 100(15), p. 155427. doi: 10.1103/PhysRevB.100.155427.   edoc | Open Access
Grauszinyte, M., Tomerini, D., Goedecker, S. and Flores-Livas, J. A. (2019) ‘Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor’, Journal of Physical Chemistry C. American Chemical Society, 123(24), pp. 14909-14913. doi: 10.1021/acs.jpcc.9b02049.   edoc
Andreussi, O., Hormann, N. G., Nattino, F., Fisicaro, G., Goedecker, S. and Marzari, N. (2019) ‘Solvent-Aware Interfaces in Continuum Solvation’, Journal of Chemical Theory and Computation. American Chemical Society, 15(3), pp. 1996-2009. doi: 10.1021/acs.jctc.8b01174.   edoc
Sun, Y., Amsler, M., Goedecker, S., Caravella, A., Yoshida, M. and Kato, M. (2019) ‘Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors’, CrystEngComm. Royal Society of Chemistry, 21(26), pp. 3948-3953. doi: 10.1039/c9ce00440h.   edoc
Dutta, D., De, D. S., Fan, D., Roy, S., Alfieri, G., Camarda, M., Amsler, M., Lehmann, J., Bartolf, H., Goedecker, S. and Jung, T. A. (2019) ‘Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET’, Applied Physics Letters. AIP Publishing, 115(10), p. 101601. doi: 10.1063/1.5112779.   edoc
Faraji, S., Ghasemi, S. A., Parsaeifard, B. and Goedecker, S. (2019) ‘Surface reconstructions and premelting of the (100) CaF2 surface’, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 21(29), pp. 16270-16281. doi: 10.1039/c9cp02213a.   edoc | Open Access
Flores-Livas, J. A., Sarmiento-Pérez, R., Botti, S., Goedecker, S. and Marques, M. A. L. (2019) ‘Rare-earth magnetic nitride perovskites’, Journal of Physics: Materials. IOP Publishing, 2(2), p. 25003. doi: 10.1088/2515-7639/ab083e.   edoc | Open Access
De , D. S., Krummenacher, M., Schaefer, B. and Goedecker, S. (2019) ‘Finding Reaction Pathways with Optimal Atomic Index Mappings’, Physical Review Letters. American Physical Society, 123(20), p. 206102. doi: 10.1103/PhysRevLett.123.206102.   edoc | Open Access
Grauzinyte, M., Botti, S., Marques, M. A. L., Goedecker, S. and Flores-Livas, J. A. (2019) ‘Computational acceleration of prospective dopant discovery in cuprous iodide’, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 21(35), pp. 18839-18849. doi: 10.1039/c9cp02711d.   edoc | Open Access
Ratcliff, L. E., Degomme, A., Flores-Livas, J. A., Goedecker, S. and Genovese, L. (2018) ‘Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers’, JOURNAL OF PHYSICS-CONDENSED MATTER, 30(9), p. 95901. doi: 10.1088/1361-648X/aaa8c9.   edoc
Rucavado, E., Grauzinyte, M., Flores-Livas, J. A., Jeangros, Q., Landucci, F., Lee, Y., Koida, T., Goedecker, S., Hessler-Wyser, A., Ballif, C. and Morales-Masis, M. (2018) ‘New Route for ``Cold-Passivation`` of Defects in Tin-Based Oxides’, JOURNAL OF PHYSICAL CHEMISTRY C, 122(31), pp. 17612-17620. doi: 10.1021/acs.jpcc.8b02302.   edoc
De, D. S., Flores-Livas, J. A., Saha, S., Genovese, L. and Goedecker, S. (2018) ‘Stable structures of exohedrally decorated C60-fullerenes’, Carbon. Elsevier, 129, pp. 847-853. doi: 10.1016/j.carbon.2017.11.086.   edoc | Open Access
Grauzinyte, M., Goedecker, S. and Flores-Livas, J. A. (2018) ‘Towards bipolar tin monoxide: Revealing unexplored dopants’, Physical Review Materials. American Physical Society, 2(10), p. 104604. doi: 10.1103/PhysRevMaterials.2.104604.   edoc | Open Access
De, D. S., Saha, S., Genovese, L. and Goedecker, S. (2018) ‘Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60’, Physical Review A. American Physical Society, 97(6), p. 63401. doi: 10.1103/PhysRevA.97.063401.   edoc | Open Access
Flores-Livas, J. A., Tomerini, D., Amsler, M., Boziki, A., Rothlisberger, U. and Goedecker, S. (2018) ‘Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression’, Physical Review Materials. American Physical Society, 2(8), p. 85201. doi: 10.1103/PhysRevMaterials.2.085201.   edoc | Open Access
Jensen, S. R., Saha, S., Flores-Livas, J. A., Huhn, W., Blum, V., Goedecker, S. and Frediani, L. (2017) ‘The Elephant in the Room of Density Functional Theory Calculations’, Journal of Physical Chemistry Letters. American Chemical Society, 8(7), pp. 1449-1457. doi: 10.1021/acs.jpclett.7b00255.   edoc
Flores-Livas, J. A., Sanna, A., Drozdov, A. P., Boeri, L., Profeta, G., Eremets, M. and Goedecker, S. (2017) ‘Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure’, Physical Review Materials. American Physical Society, 1(2), p. 24802. doi: 10.1103/PhysRevMaterials.1.024802.   edoc | Open Access
Flores-Livas, J. A., Sanna, A., Grauzinyte, M., Davydov, A., Goedecker, S. and Marques, M. A. L. (2017) ‘Emergence of superconductivity in doped H2O ice at high pressure’, Scientific Reports. Nature Publishing Group, 7, p. 6825. doi: 10.1038/s41598-017-07145-4.   edoc | Open Access
Fisicaro, G., Genovese, L., Andreussi, O., Mandal, S., Nair, N. N., Marzari, N. and Goedecker, S. (2017) ‘Soft-Sphere Continuum Solvation in Electronic-Structure Calculations’, Journal of Chemical Theory and Computation. American Chemical Society, 13(8), pp. 3829-3845. doi: 10.1021/acs.jctc.7b00375.   edoc
Saha, S., Genovese, L. and Goedecker, S. (2017) ‘Metastable exohedrally decorated Borospherene B-40’, Scientific Reports. Nature Publishing Group, 7, p. 7618. doi: 10.1038/s41598-017-06877-7.   edoc | Open Access
Fisicaro, G., Sicher, M., Amsler, M., Saha, S., Genovese, L. and Goedecker, S. (2017) ‘Surface reconstruction of fluorites in vacuum and aqueous environment’, Physical Review Materials. American Physical Society, 1(3), p. 33609. doi: 10.1103/PhysRevMaterials.1.033609.   edoc | Open Access
Piquero-Zulaica, I., Lobo-Checa, J., Sadeghi, A., Abd El-Fattah, Z. M., Mitsui, C., Okamoto, T., Pawlak, R., Meier, T., Arnau, A., Ortega, J. E., Takeya, J., Goedecker, S., Meyer, E. and Kawai, S. (2017) ‘Precise engineering of quantum dot array coupling through their barrier widths’, Nature Communications. Nature Publishing Group, 8, p. 787. doi: 10.1038/s41467-017-00872-2.   edoc | Open Access
Eivari, H. A., Ghasemi, S. A., Tahmasbi, H., Rostami, S., Faraji, S., Rasoulkhani, R., Goedecker, S. and Amsler, M. (2017) ‘Two-Dimensional Hexagonal Sheet of TiO2’, Chemistry of Materials. American Chemical Society, 29(20), pp. 8594-8603. doi: 10.1021/acs.chemmater.7b02031.   edoc
Grauzinyte, M., Goedecker, S. and Flores-Livas, J. A. (2017) ‘Computational Screening of Useful Hole Electron Dopants in SnO2’, Chemistry of Materials. American Chemical Society, 29(23), pp. 10095-10103. doi: 10.1021/acs.chemmater.7b03862.   edoc
Fisicaro, G., Genovese, L., Andreussi, O., Marzari, N. and Goedecker, S. (2016) ‘A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments’, Journal of Chemical Physics. AIP Publishing, 144(1), p. 14103. doi: 10.1063/1.4939125.   edoc | Open Access
Zhu, L., Amsler, M., Fuhrer, T., Schaefer, B., Faraji, S., Rostami, S., Ghasemi, S. A., Sadeghi, A., Grauzinyte, M., Wolverton, C. and Goedecker, S. (2016) ‘A fingerprint based metric for measuring similarities of crystalline structures’, Journal of Chemical Physics. AIP Publishing, 144(3), p. 34203. doi: 10.1063/1.4940026.   edoc | Open Access
Flores-Livas, J. A., Amsler, M., Heil, C., Sanna, A., Boeri, L., Profeta, G., Wolverton, C., Goedecker, S. and Gross, E. K. U. (2016) ‘Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure’, Physical Review B. American Physical Society, 93(2), p. 20508. doi: 10.1103/PhysRevB.93.020508.   edoc | Open Access
Lejaeghere, K., Bihlmayer, G., Bjoerkman, T., Blaha, P., Bluegel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dulak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L., Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granaes, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iusan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Kuecuekbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G.-M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunstroem, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G.-X. and Cottenier, S. (2016) ‘Reproducibility in density functional theory calculations of solids’, Science. American Association for the Advancement of Science, 351(6280), pp. 1415-U81. doi: 10.1126/science.aad3000.   edoc
Amsler, M., Goedecker, S., Zeier, W. G., Snyder, G. J., Wolverton, C. and Chaput, L. (2016) ‘ZnSb Polymorphs with Improved Thermoelectric Properties’, Chemistry of Materials. American Chemical Society, 28(9), pp. 2912-2920. doi: 10.1021/acs.chemmater.5b03856.   edoc
He, J., Amsler, M., Xia, Y., Naghavi, S. S., Hegde, V. I., Hao, S., Goedecker, S., Ozolins, V. and Wolverton, C. (2016) ‘Ultralow Thermal Conductivity in Full Heusler Semiconductors’, Physical Review Letters. American Physical Society, 117(4), p. 46602. doi: 10.1103/PhysRevLett.117.046602.   edoc | Open Access
Schaefer, B. and Goedecker, S. (2016) ‘Computationally efficient characterization of potential energy surfaces based on fingerprint distances’, Journal of Chemical Physics. AIP Publishing, 145(3), p. 34101. doi: 10.1063/1.4956461.   edoc | Open Access
Clarke, S. M., Walsh, J. P. S., Amsler, M., Malliakas, C. D., Yu, T., Goedecker, S., Wang, Y., Wolverton, C. and Freedman, D. E. (2016) ‘Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis’, Angewandte Chemie International Edition. Wiley, 55(43), pp. 13446-13449. doi: 10.1002/anie.201605902.   edoc
Valencia-Jaime, I., Sarmiento-Perez, R., Botti, S., Marques, M. A. L., Amsler, M., Goedecker, S. and Romero, A. H. (2016) ‘Novel crystal structures for lithium-silicon alloy predicted by minima hopping method’, Journal of Alloys and Compounds , 655, pp. 147-154. doi: 10.1016/j.jallcom.2015.09.101.   edoc