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
Ghasemi, S. A., Hofstetter, A., Saha, S. and Goedecker, S. (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. American Physical Society, 92(4), p. 45131. doi: 10.1103/PhysRevB.92.045131.   edoc | Open Access
Amsler, M., Botti, S., Marques, M. A. L., Lenosky, T. J. and Goedecker, S. (2015) “Low-density silicon allotropes for photovoltaic applications”, Physical Review B. American Physical Society, 92(1), p. 14101. doi: 10.1103/PhysRevB.92.014101.   edoc
Mohr, S., Ratcliff, L. E., Genovese, L., Caliste, D., Boulanger, P., Goedecker, S. and Deutsch, T. (2015) “Accurate and efficient linear scaling DFT calculations with universal applicability”, Physical Chemistry Chemical Physics. Royal Society of Chemistry, 17(47), pp. 31360–31370. doi: 10.1039/c5cp00437c.   edoc
Schaefer, B., Ghasemi, S. A., Roy, S. and Goedecker, S. (2015) “Stabilized quasi-Newton optimization of noisy potential energy surfaces”, Journal of Chemical Physics. AIP Publishing, 142(3), p. 34112. doi: 10.1063/1.4905665.   edoc
Cerqueira, T. F. T., Lin, S., Amsler, M., Goedecker, S., Botti, S. and Marques, M. A. L. (2015) “Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction”, Chemistry of Materials. American Chemical Society, 27(13), pp. 4562–4573. doi: 10.1021/acs.chemmater.5b00716.   edoc
Pawlak, R., Marot, L., Sadeghi, A., Kawai, S., Glatzel, T., Reimann, P., Goedecker, S., Guentherodt, H.-J. and Meyer, E. (2015) “Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy”, Scientific Reports. Nature Publishing Group, 5, p. 13143. doi: 10.1038/srep13143.   edoc
Joehr, R., Hinaut, A., Pawlak, R., Sadeghi, A., Saha, S., Goedecker, S., Such, B., Szymonski, M., Meyer, E. and Glatzel, T. (2015) “Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110)”, Journal of Chemical Physics. AIP Publishing, 143(9), p. 94202. doi: 10.1063/1.4929608.   edoc | Open Access
Amsler, M., Flores-Livas, J. A., Botti, S., Marques, M. A. L. and Goedecker, S. (2014) “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design ApproachComment”, Physical Review Letters. American Physical Society, 112(19), p. 199801. doi: 10.1103/PhysRevLett.112.199801.   edoc
De, S., Schaefer, B., Sadeghi, A., Sicher, M., Kanhere, D. G. and Goedecker, S. (2014) “Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape”, Physical Review Letters. American Physical Society, 112(8), p. 83401. doi: 10.1103/PhysRevLett.112.083401.   edoc
Mohr, S., Ratcliff, L. E., Boulanger, P., Genovese, L., Caliste, D., Deutsch, T. and Goedecker, S. (2014) “Daubechies wavelets for linear scaling density functional theory”, Journal of Chemical Physics. AIP Publishing, 140(20), p. 204110. doi: 10.1063/1.4871876.   edoc
Tran, H. D., Amsler, M., Botti, S., Marques, M. A. L. and Goedecker, S. (2014) “First-principles predicted low-energy structures of NaSc(BH4)(4)”, Journal of Chemical Physics. AIP Publishing, 140(12), p. 124708. doi: 10.1063/1.4869194.   edoc
Mohr, S., Pochet, P., Amsler, M., Schaefer, B., Sadeghi, A., Genovese, L. and Goedecker, S. (2014) “Boron aggregation in the ground states of boron-carbon fullerenes”, Physical Review B. American Physical Society, 89(4), p. 41404. doi: 10.1103/PhysRevB.89.041404.   edoc
Ghasemi, S. A., Lenosky, T. J., Amsler, M., Sadeghi, A., Genovese, L. and Goedecker, S. (2014) “Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation”, Physical review B: Condensed matter and materials physics. American Physical Society, 90(5), p. 54117. doi: 10.1103/PhysRevB.90.054117.   edoc
Schaefer, B., Mohr, S., Amsler, M. and Goedecker, S. (2014) “Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways”, Journal of Chemical Physics. AIP Publishing, 140(21), p. 214102. doi: 10.1063/1.4878944.   edoc
Schaefer, B., Pal, R., Khetrapal, N. S., Amsler, M., Sadeghi, A., Blum, V., Zeng, X. C., Goedecker, S. and Wang, L.-S. (2014) “Isomerism and Structural Fluxionality in the Au-26 and Au-26(-) Nanoclusters”, ACS Nano. American Chemical Society, 8(7), pp. 7413–7422. doi: 10.1021/nn502641q.   edoc
Kawai, S., Sadeghi, A., Xu, F., Peng, L., Pawlak, R., Glatzel, T., Willand, A., Orita, A., Otera, J., Goedecker, S. and Meyer, E. (2014) “Correction to Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations”, ACS Nano. American Chemical Society, 8(3), pp. 3099–3099. doi: 10.1021/nn501052v.   edoc
Kawai, S., Koch, M., Gnecco, E., Sadeghi, A., Pawlak, R., Glatzel, T., Schwarz, J., Goedecker, S., Hecht, S., Baratoff, A., Grill, L. and Meyer, E. (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. National Academy of Sciences, 111(11), pp. 3968–3972. doi: 10.1073/pnas.1319938111.   edoc
Sarmiento-Perez, R., Cerqueira, T. F. T., Valencia-Jaime, I., Amsler, M., Goedecker, S., Botti, S., Marques, M. A. L. and Romero, A. H. (2013) “Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search”, New journal of physics. IOP Publishing, 15, p. 115007. doi: 10.1088/1367-2630/15/11/115007.   edoc
Amsler, M., Flores-Livas, J. A., Marques, M. A. L., Botti, S. and Goedecker, S. (2013) “Prediction of a novel monoclinic carbon allotrope”, The European physical journal. B, Condensed matter. EDP Sciences, 86(9), p. 383. doi: 10.1140/epjb/e2013-40639-4.   edoc
Vergniory, M. G., Marques, M. A. L., Botti, S., Amsler, M., Goedecker, S., Chulkov, E. V., Ernst, A. and Romero, A. H. (2013) “Comment on ‘Topological Insulators in Ternary Compounds with a Honeycomb Lattice’”, Physical Review Letters. American Physical Society, 110(12), p. 129701. doi: 10.1103/PhysRevLett.110.129701.   edoc
Amsler, M., Botti, S., Marques, M. A. L. and Goedecker, S. (2013) “Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface”, Physical Review Letters. American Physical Society, 111(13), p. 136101. doi: 10.1103/PhysRevLett.111.136101.   edoc
Huan, T. D., Amsler, M., Sabatini, R., Tuoc, V. N., Le, N. B., Woods, L. M., Marzari, N. and Goedecker, S. (2013) “Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures”, Physical review B: Condensed matter and materials physics. American Physical Society, 88(2), p. 24108. doi: 10.1103/PhysRevB.88.024108.   edoc
Botti, S., Amsler, M., Flores-Livas, J. A., Ceria, P., Goedecker, S. and Marques, M. A. L. (2013) “Carbon structures and defect planes in diamond at high pressure”, Physical review B: Condensed matter and materials physics. American Physical Society, 88(1), p. 14102. doi: 10.1103/PhysRevB.88.014102.   edoc
Sadeghi, A., Baratoff, A. and Goedecker, S. (2013) “Electrostatic interactions with dielectric samples in scanning probe microscopies”, Physical review B: Condensed matter and materials physics. American Physical Society, 88(3), p. 35436. doi: 10.1103/PhysRevB.88.035436.   edoc
Sadeghi, A., Ghasemi, S. A., Schaefer, B., Mohr, S., Lill, M. A. and Goedecker, S. (2013) “Metrics for measuring distances in configuration spaces”, Journal of Chemical Physics. AIP Publishing, 139(18), p. 184118. doi: 10.1063/1.4828704.   edoc
Willand, A., Kvashnin, Y. O., Genovese, L., Vázquez-Mayagoitia, Álvaro, Deb, A. K., Sadeghi, A., Deutsch, T. and Goedecker, S. (2013) “Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations”, Journal of Chemical Physics. AIP Publishing, 138(10), p. 104109. doi: 10.1063/1.4793260.   edoc
Cerqueira, T. F. T., Sarmiento-Perez, R., Trani, F., Amsler, M., Goedecker, S., Marques, M. A. L. and Botti, S. (2013) “The crystal structure of p-type transparent conductive oxide CuBO2”, Mrs Communications. Cambridge University Press, 3(3), pp. 157–160. doi: 10.1557/mrc.2013.21.   edoc
Dugan, N., Genovese, L. and Goedecker, S. (2013) “A customized 3D GPU Poisson solver for free boundary conditions”, Computer physics communications. Elsevier, 184(8), pp. 1815–1820. doi: 10.1016/j.cpc.2013.02.024.   edoc
Kawai, S., Sadeghi, A., Feng, X., Lifen, P., Pawlak, R., Glatzel, T., Willand, A., Orita, A., Otera, J. and Goedecker, S. (2013) “Obtaining Imaging of a Chiral Artificial Spin Ice during Magnetization Reversal”, ACS Nano. American Chemical Society, 7(10 ), pp. 9098–9105. doi: 10.1021/nn403672m.   edoc
Kawai, S., Sadeghi, A., Feng, X., Lifen, P., Pawlak, R., Glatzel, T., Willand, A., Orita, A., Otera, J., Goedecker, S. and Meyer, E. (2013) “Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations”, ACS nano. American Chemical Society, Vol. 7, H. 10, pp. 9098–9105. doi: 10.1021/nn403672m.   edoc
Amsler, M., Flores-Livas, J. A., Huan, T. D., Botti, S., Marques, M. A. L. and Goedecker, S. (2012) “Novel structural motifs in low energy phases of LiAlH4”, Physical review letters. AMER PHYSICAL SOC, 108(20), p. 205505. doi: 10.1103/PhysRevLett.108.205505.   edoc
Flores-Livas, J. A., Amsler, M., Lenosky, T. J., Lehtovaara, L., Botti, S., Marques, M. A. L. and Goedecker, S. (2012) “High-Pressure Structures of Disilane and Their Superconducting Properties”, Physical Review Letters. American Physical Society, 108(11), p. 117004. doi: 10.1103/PhysRevLett.108.117004.   edoc
Amsler, M., Flores-Livas, J. A., Lehtovaara, L., Balima, F., Ghasemi, S. A., Machon, D., Pailhes, S., Willand, A., Caliste, D., Botti, S., San Miguel, A., Goedecker, S. and Marques, M. A. L. (2012) “Crystal Structure of Cold Compressed Graphite”, Physical Review Letters. American Physical Society, 108(6), p. 65501. doi: 10.1103/PhysRevLett.108.065501.   edoc
Huan, T. D., Amsler, M., Marques, M. A. L., Botti, S., Willand, A. and Goedecker, S. (2012) “Low-Energy Polymeric Phases of Alanates”, Physical Review Letters. American Physical Society, 110(13), p. 135502. doi: 10.1103/PhysRevLett.110.135502.   edoc
Botti, S., Flores-Livas, J. A., Amsler, M., Goedecker, S. and Marques, M. A. L. (2012) “Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications”, Physical Review B. American Physical Society, 86(12), p. 121204. doi: 10.1103/PhysRevB.86.121204.   edoc
Flores-Livas, J. A., Lehtovaara, L., Amsler, M., Goedecker, S., Pailhes, S., Botti, S., San Miguel, A. and Marques, M. A. L. (2012) “Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study”, Physical review B: Condensed matter and materials physics. American Physical Society, 85(15), p. 155428. doi: 10.1103/PhysRevB.85.155428.   edoc
Huan, T. D. ., Amsler, M., Tuoc, V. N. ., Willand, A. and Goedecker, S. (2012) “Low-energy structures of zinc borohydride Zn(BH4)(2)”, Physical review B: Condensed matter and materials physics. American Physical Society, 86(22), p. 224110. doi: 10.1103/PhysRevB.86.224110.   edoc
Alam, S. R., Fourestey, G., Videau, B., Genovese, L., Goedecker, S. and Dugan, N. (2012) “Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models”, in Chapman, B. M., Massaioli, F., Müller, M. S., and Rorro, M. (eds.) OpenMP in a Heterogeneous World. Berlin: Springer (Lecture Notes in Computer Science), pp. 267–270. doi: 10.1007/978-3-642-30961-8_23.   edoc
Sadeghi, A., Baratoff, A., Ghasemi, S. A., Goedecker, S., Glatzel, T., Kawai, S. and Meyer, E. (2012) “Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution”, Physical Review B. American Institute of Physics, Vol. 86, H. 7 , 075407. doi: 10.1103/PhysRevB.86.075407.   edoc
Ghazi, S. M., De, S., Kanhere, D. G. and Goedecker, S. (2011) “Density functional investigations on structural and electronic properties of anionic and neutral sodium clusters Na-N (N=40-147): comparison with the experimental photoelectron spectra”, Journal of physics. Condensed matter. Institute of Physics Publishing, 23(40), p. 405303. doi: 10.1088/0953-8984/23/40/405303.   edoc
De, S., Willand, A., Amsler, M., Pochet, P., Genovese, L. and Goedecker, S. (2011) “Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon”, Physical Review Letters. American Physical Society, 106(22), p. 225502. doi: 10.1103/PhysRevLett.106.225502.   edoc
Pochet, P., Genovese, L., De, S., Goedecker, S., Caliste, D., Ghasemi, S. A., Bao, K. and Deutsch, T. (2011) “Low-energy boron fullerenes: Role of disorder and potential synthesis pathways”, PHYSICAL REVIEW B. American Physical Society, 83(8), p. 81403. doi: 10.1103/PhysRevB.83.081403.   edoc
Ghasemi, S. A. and Goedecker, S. (2011) “An enhanced splined saddle method”, Journal of Chemical Physics. AIP Publishing, 135(1), p. 14108. doi: 10.1063/1.3605539.   edoc
Sicher, M., Mohr, S. and Goedecker, S. (2011) “Efficient moves for global geometry optimization methods and their application to binary systems”, Journal of Chemical Physics. AIP Publishing, 134(4), p. 44106. doi: 10.1063/1.3530590.   edoc
De, S., Ghasemi, S. A., Willand, A., Genovese, L., Kanhere, D. and Goedecker, S. (2011) “The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters”, Journal of Chemical Physics. AIP Publishing, 134(12), p. 124302. doi: 10.1063/1.3569564.   edoc
Du, Y. A., Lenosky, T. J., Hennig, R. G., Goedecker, S. and Wilkins, J. W. (2011) “Energy landscape of silicon tetra-interstitials using an optimized classical potential”, Physica Status Solidi (B) - Basic Solid State Physics . Wiley, 248(9), pp. 2050–2055. doi: 10.1002/pssb.201147137.   edoc
Heidari, I., De, S., Ghazi, S. M., Goedecker, S. and Kanhere, D. G. (2011) “Growth and Structural Properties of Mg-N (N=10-56) Clusters: Density Functional Theory Study”, Journal of Physical Chemistry A. American Chemical Society, 115(44), pp. 12307–12314. doi: 10.1021/jp204442e.   edoc
Okawa, Y., Mandal, S. K., Hu, C., Tateyama, Y., Goedecker, S., Tsukamoto, S., Hasegawa, T., Gimzewski, J. K. and Aono, M. (2011) “Chemical wiring and soldering toward all-molecule electronic circuitry”, Journal of the American Chemical Society. American Chemical Society, 133(21), pp. 8227–8233. doi: 10.1021/ja111673x.   edoc
Genovese, L., Videau, B., Ospici, M., Deutsch, T., Goedecker, S. and Méhaut, J.-F. (2011) “Daubechies wavelets for high performance electronic structure calculations: The BigDFT project”, Comptes Rendus Mécanique. Elsevier, 339(2-3), pp. 149–164. doi: 10.1016/j.crme.2010.12.003.   edoc
Okawa, Y., Mandal, S. K., Hu, C., Tateyama, Y., Goedecker, S., Tsukamoto, S., Hasegawa, T. and Aono, M. (2010) “Connecting single conductive polymers to a single functional molecule”, in Institute of Electrical and Electronic Engineers (eds.) 10th IEEE International Conference on Nanotechnology. IEEE, pp. 940–943. doi: 10.1109/NANO.2010.5697846.   edoc
Amsler, M. and Goedecker, S. (2010) “Crystal structure prediction using the minima hopping method”, Journal of Chemical Physics. AIP Publishing, 133(22), p. 224104. doi: 10.1063/1.3512900.   edoc
Ghasemi, S. A., Amsler, M., Hennig, R. G., Roy, S., Goedecker, S., Lenosky, T. J., Umrigar, C. J., Genovese, L., Morishita, T. and Nishio, K. (2010) “Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods”, Physical Review B. American Institute of Physics, Vol. 81, H. 21 , 214107. doi: 10.1103/PhysRevB.81.214107.   edoc
Pochet, P., Genovese, L., Caliste, D., Rousseau, I., Goedecker, S. and Deutsch, T. (2010) “First-principles prediction of stable SiC cage structures and their synthesis pathways”, Physical Review B. American Institute of Physics, Vol. 82, H. 3 , 035431. doi: 10.1103/PhysRevB.82.035431.   edoc
Willand, A., Gramzow, M., Ghasemi, S. A., Genovese, L., Deutsch, T., Reuter, K. and Goedecker, S. (2010) “Structural metastability of endohedral silicon fullerenes”, Physical Review B. American Institute of Physics, Vol. 81, H. 20 , 201405. doi: 10.1103/PhysRevB.81.201405.   edoc
Schönborn, S. E., Goedecker, S., Roy, S. and Oganov, A. R. (2009) “The performance of minima hopping and evolutionary algorithms for cluster structure prediction”, Journal of Chemical Physics. AIP Publishing, 130(14), p. 144108. doi: 10.1063/1.3097197.   edoc
Gonze, X., Amadon, B., Anglade, P. .-M., Beuken, J. .-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Cote, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D. R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M. J. T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G. .-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M. J., Zerah, G. and Zwanziger, J. W. (2009) “ABINIT: first-principles approach to material and nanosystem properties”, Computer physics communications. Elsevier, Vol. 180, H. 12, pp. 2582–2615. doi: 10.1016/j.cpc.2009.07.007.   edoc
Amsler, M., Ghasemi, S. A., Goedecker, S., Neelov, A. and Genovese, L. (2009) “Adsorption of small NaCl clusters on surfaces of silicon nanostructures”, Nanotechnology. IOP Publ, Vol. 20, H. 44 , 445301, 6 S. doi: 10.1088/0957-4484/20/44/445301.   edoc
Pou, P., Ghasemi, S. A., Jelinek, P., Lenosky, T., Goedecker, S. and Perez, R. (2009) “Structure and stability of semiconductor tip apexes for atomic force microscopy”, Nanotechnology. IOP Publ, Vol. 20, H. 26 , 264015, 10 S. doi: 10.1088/0957-4484/20/26/264015.   edoc
Genovese, L., Ospici, M., Deutsch, T., Mehaut, J.-F., Neelov, A. and Goedecker, S. (2009) “Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures”, Journal of Chemical Physics. AIP Publishing, 131(3), p. 34103. doi: 10.1063/1.3166140.   edoc | Open Access
Bao, K., Goedecker, S., Koga, K., Lancon, F. and Neelov, A. (2009) “Structure of large gold clusters obtained by global optimization using the minima hopping method”, Physical Review B. American Institute of Physics, Vol. 79, H. 4 , 041405, 4 S. doi: 10.1103/PhysRevB.79.041405.   edoc
Roy, S., Goedecker, S., Field, M. J. and Penev, E. (2009) “A minima hopping study of all-atom protein folding and structure prediction”, The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry. American Chemical Society, Vol. 113, No. 20, pp. 7315–7321. doi: 10.1021/jp8106793.   edoc
Roy, S., Goedecker, S. and Hellmann, V. (2008) “Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization”, Physical Review E. American Physical Society, 77(5), p. 56707. doi: 10.1103/PhysRevE.77.056707.   edoc
Genovese, L., Neelov, A., Goedecker, S., Deutsch, T., Ghasemi, S. A., Willand, A., Caliste, D., Zilberberg, O., Rayson, M., Bergman, A. and Schneider, R. (2008) “Daubechies wavelets as a basis set for density functional pseudopotential calculations”, Journal of Chemical Physics. AIP Publishing, 129(1), p. 14109. doi: 10.1063/1.2949547.   edoc
Ghasemi, S. A., Goedecker, S., Baratoff, A., Lenosky, T., Meyer, E. and Hug, H. J. (2008) “Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy”, Physical review letters. American Physical Society, Vol. 100, H. 23 , 236106, 4 S. doi: 10.1103/PhysRevLett.100.236106.   edoc
Hellmann, W., Hennig, R. G., Goedecker, S., Umrigar, C. J., Delley, B. and Lenosky, T. (2007) “Erratum: Questioning the existence of a unique ground-state structure for Si clusters”, Physical review B: Condensed matter and materials physics. American Physical Society, 76(15), p. 159903. doi: 10.1103/PhysRevB.76.159903.   edoc
Hellmann, W., Hennig, R. G., Goedecker, S., Umrigar, C. J., Delley, B. and Lenosky, T. (2007) “Questioning the existence of a unique ground-state structure for Si clusters”, Physical review B: Condensed matter and materials physics. American Physical Society, 75(8), p. 85411. doi: 10.1103/PhysRevB.75.085411.   edoc
Genovese, L., Deutsch, T. and Goedecker, S. (2007) “Efficient accurate three-dimensional Poisson solver for surface problems”, Journal of Chemical Physics. AIP Publishing, 127(5), p. 54704. doi: 10.1063/1.2754685.   edoc
Ghasemi, S. A., Neelov, A. and Goedecker, S. (2007) “A particle-particle, particle-density algorithm for the calculation of electrostatic interactions of particles with slablike geometry”, Journal of Chemical Physics. AIP Publishing, 127(22), p. 224102. doi: 10.1063/1.2804382.   edoc
Neelov, A., Ghasemi, S. A. and Goedecker, S. (2007) “Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions”, Journal of Chemical Physics. AIP Publishing, 127(2), p. 24109. doi: 10.1063/1.2746328.   edoc
Genovese, L., Deutsch, T., Neelov, A., Goedecker, S. and Beylkin, G. (2006) “Efficient solution of Poisson’s equation with free boundary conditions”, Journal of Chemical Physics. AIP Publishing, 125(7), p. 74105. doi: 10.1063/1.2335442.   edoc
Neelov, A. I. and Goedecker, S. (2006) “An efficient numerical quadrature for the calculation of the potential energy of wavefunctions expressed in the Daubechies wavelet basis”, Journal of Computational Physics. Elsevier, 217(2), pp. 312–339. doi: 10.1016/j.jcp.2006.01.003.   edoc
Goedecker, S., Deutsch, T. and Billard, L. (2002) “A fourfold coordinated point defect in silicon”, Physical Review Letters. American Physical Society, 88(23), p. 235501. doi: 10.1103/PhysRevLett.88.235501.   edoc
Goedecker, S. and Umrigar, C. J. (2000) “Natural Orbit Functional Theory”, in Cioslowski, J. (ed.) Many-Electron Densities and Reduced Density Matrices. Boston: Springer (Mathematical and Computational Chemistry), pp. 165–181. doi: 10.1007/978-1-4615-4211-7_8.   edoc
Kress, J. D., Bickham, S. R., Collins, L. A., Holian, B. L. and Goedecker, S. (1999) “Tight-binding molecular dynamics of shock waves in methane”, Physical Review Letters. American Physical Society, 83(19), pp. 3896–3899. doi: 10.1103/PhysRevLett.83.3896.   edoc
Goedecker, S. (1993) “Treatment of Semicore States In the Linearized Augmented-plane-wave Method and Other Linearized Electronic-structure Methods”, Physical review B. American Physical Society, 47(15), pp. 9881–9883. doi: 10.1103/PhysRevB.47.9881.   edoc
Goedecker, S. and Maschke, K. (1992) “Transferability of Pseudopotentials”, Physical Review A . American Physical Society , 45(1), pp. 88–93. doi: 10.1103/PhysRevA.45.88.   edoc