2025
Gubler, M. et al. (2025) “Accuracy of charge densities in electronic structure calculations”, The Journal of Chemical Physics, 162(9). Available at: 10.1063/5.0251833.
2024
Krummenacher, M. et al. (2024) “Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate”. Research Square Company (Research Square Platform LLC). Available at: 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). Available at: 10.1063/5.0186903.
Krummenacher, M. et al. (2024) “Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)”, SoftwareX, 25. Available at: 10.1016/j.softx.2024.101632.
2023
Gubler, M. et al. (2023) “Efficient variable cell shape geometry optimization”, Journal of Computational Physics: X, 17. Available at: 10.1016/j.jcpx.2023.100131.
Valastro, S. et al. (2023) “Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge”, Nature Sustainability, 6(8), pp. 974–983. Available at: 10.1038/s41893-023-01120-w.
Ko, T.W. et al. (2023) “Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding”, Journal of Chemical Theory and Computation, 19(12), pp. 3567–3579. Available at: 10.1021/acs.jctc.2c01146.
Fisicaro, G. et al. (2023) “Principles of isomer stability in small clusters”, Materials Advances, 4(7), pp. 1746–1768. Available at: 10.1039/d2ma01088g.
Finkler, J.A., Goedecker, S. (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), pp. 184–194. Available at: 10.1039/d2ma00958g. edoc | Open Access
Gubler, M. et al. (2023) “The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high Tc superconductivity”, New Journal of Physics, 25(12). Available at: 10.1088/1367-2630/ad0e1a.
Huber, H. et al. (2023) “Targeting high symmetry in structure predictions by biasing the potential energy surface”, Physical Review Research, 5(1). Available at: 10.1103/PhysRevResearch.5.013189.
2022
Parsaeifard, B. and Goedecker, S. (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), p. 034302. Available at: 10.1063/5.0070488. edoc
Gubler, M. et al. (2022) “Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides”, Physical Review Materials, 6(1), p. 014801. Available at: 10.1103/physrevmaterials.6.014801. edoc
Zhang, S. et al. (2022) “First-principles equation of state of CHON resin for inertial confinement fusion applications”, Physical review E, 106(4-2), p. 045207. Available at: 10.1103/physreve.106.045207. edoc | Open Access
Parsaeifard, B., Krummenacher, M., Goedecker, S. (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), p. 177102. Available at: 10.1063/5.0099525. edoc | Open Access
2021
Tahmasbi, H., Goedecker, S. and Ghasemi, S.A. (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). Available at: 10.1103/PhysRevMaterials.5.083806.
Rahmatizad Khajehpasha, E., Goedecker, S. and Ghasemi, S.A. (2021) “New strontium titanate polymorphs under high pressure”, Journal of Computational Chemistry, 42(10), pp. 699–705. Available at: 10.1002/jcc.26490.
Ko, T.W. et al. (2021) “A Fourth-Generation High-Dimensional Neural Network Potential with Accurate Electrostatics Including Non-local Charge Transfer”, Nature Communications, 12(1), p. 398. Available at: 10.1038/s41467-020-20427-2. edoc | Open Access
Parsaeifard, B. et al. (2021) “Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System”, Condensed Matter, 6(1), p. 9. Available at: 10.3390/condmat6010009. edoc
Rostami, S., Ghasemi, S.A., Goedecker, S. (2021) “Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique”, Physical Review Materials, 5(12), p. 123603. Available at: 10.1103/physrevmaterials.5.123603. edoc
Ko, T.W. et al. (2021) “General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer”, Accounts of Chemical Research, 54(4), pp. 808–817. Available at: 10.1021/acs.accounts.0c00689. edoc
2020
Parsaeifard, B. et al. (2020) “An assessment of the structural resolution of various fingerprints commonly used in machine learning”, Machine Learning: Science and Technology, 2(1), p. 015018. Available at: 10.1088/2632-2153/abb212. edoc | Open Access
Finkler, J.A., Goedecker, S. (2020) “Funnel hopping Monte Carlo: An efficient method to overcome broken ergodicity”, Journal of Clinical Physics, 152(16), p. 164106. Available at: 10.1063/5.0004106. edoc | Open Access
De, D.S. et al. (2020) “Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited”, Physical Review B, 101(21), p. 214303. Available at: 10.1103/physrevb.101.214303. edoc | Open Access
Ratcliff, L.E. et al. (2020) “Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations”, Journal of Chemical Physics, 152(19), p. 194110. Available at: 10.1063/5.0004792. edoc | Open Access
Fisicaro, G. et al. (2020) “Wet Environment Effects for Ethanol and Water Adsorption on Anatase TiO2 (101) Surfaces”, Journal of Physical Chemistry C, 124(4), pp. 2406–2419. Available at: 10.1021/acs.jpcc.9b05400. edoc | Open Access
Parsaeifard, B. et al. (2020) “Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression”, Journal of Chemical Physics, 153(21), p. 214104. Available at: 10.1063/5.0030061. edoc | Open Access
2019
Grauzinyte, M. et al. (2019) “Computational acceleration of prospective dopant discovery in cuprous iodide”, Physical Chemistry Chemical Physics, 21(35), pp. 18839–18849. Available at: 10.1039/c9cp02711d. edoc | Open Access
Fessler, G. et al. (2019) “Atomic Friction: Anisotropy and Asymmetry Effects”, Tribology Letters, 67(2), p. 59. Available at: 10.1007/s11249-019-1172-9. edoc
Fremy-Koch, S. et al. (2019) “Controlled switching of a single CuPc molecule on Cu(111) at low temperature”, Physical Review B, 100(15), p. 155427. Available at: 10.1103/physrevb.100.155427. edoc | Open Access
De, D.S. et al. (2019) “Finding Reaction Pathways with Optimal Atomic Index Mappings”, Physical Review Letters, 123(20), p. 206102. Available at: 10.1103/physrevlett.123.206102. edoc | Open Access
Andreussi, O. et al. (2019) “Solvent-Aware Interfaces in Continuum Solvation”, Journal of Chemical Theory and Computation, 15(3), pp. 1996–2009. Available at: 10.1021/acs.jctc.8b01174. edoc
Puglisi, R.A. et al. (2019) “Direct observation of single organic molecules grafted on the surface of a silicon nanowire”, Scientific reports, 9(1), p. 5647. Available at: 10.1038/s41598-019-42073-5. edoc
Faraji, S. et al. (2019) “Surface reconstructions and premelting of the (100) CaF2 surface”, Physical Chemistry Chemical Physics, 21(29), pp. 16270–16281. Available at: 10.1039/c9cp02213a. edoc | Open Access
Grauszinyte, M. et al. (2019) “Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor”, Journal of Physical Chemistry C, 123(24), pp. 14909–14913. Available at: 10.1021/acs.jpcc.9b02049. edoc
Dutta, D. et al. (2019) “Evidence for carbon clusters present near thermal gate oxides affecting the electronic band structure in SiC-MOSFET”, Applied Physics Letters, 115(10), p. 101601. Available at: 10.1063/1.5112779. edoc | Open Access
Sun, Y. et al. (2019) “Surfactant-assisted synthesis of large Cu-BTC MOF single crystals and their potential utilization as photodetectors”, CrystEngComm, 21(26), pp. 3948–3953. Available at: 10.1039/c9ce00440h. edoc
Flores-Livas, J.A. et al. (2019) “Rare-earth magnetic nitride perovskites”, Journal of Physics: Materials, 2(2), p. 025003 (11 pp.). Available at: 10.1088/2515-7639/ab083e. edoc | Open Access
2018
Grauzinyte, M., Goedecker, S. and Flores-Livas, J.A. (2018) “Towards bipolar tin monoxide: Revealing unexplored dopants”, Physical Review Materials, 2(10), p. 104604. Available at: 10.1103/physrevmaterials.2.104604. edoc | Open Access
Rucavado, E. et al. (2018) “New Route for ``Cold-Passivation`` of Defects in Tin-Based Oxides”, JOURNAL OF PHYSICAL CHEMISTRY C, 122(31), pp. 17612–17620. Available at: 10.1021/acs.jpcc.8b02302. edoc
Flores-Livas, J.A. et al. (2018) “Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression”, Physical Review Materials, 2(8), p. 085201 (8 pp.). Available at: 10.1103/physrevmaterials.2.085201. edoc | Open Access
Ratcliff, L.E. et al. (2018) “Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers”, JOURNAL OF PHYSICS-CONDENSED MATTER, 30(9), p. 095901. Available at: 10.1088/1361-648x/aaa8c9. edoc
De, D.S. et al. (2018) “Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C-60”, Physical Review A, 97(6), p. 063401. Available at: 10.1103/physreva.97.063401. edoc | Open Access
De, D.S. et al. (2018) “Stable structures of exohedrally decorated C60-fullerenes”, Carbon, 129, pp. 847–853. Available at: 10.1016/j.carbon.2017.11.086. edoc | Open Access
2017
Flores-Livas, J.A. et al. (2017) “Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure”, Physical Review Materials, 1(2), p. 024802. Available at: 10.1103/physrevmaterials.1.024802. edoc | Open Access
Eivari, H.A. et al. (2017) “Two-Dimensional Hexagonal Sheet of TiO2”, Chemistry of Materials, 29(20), pp. 8594–8603. Available at: 10.1021/acs.chemmater.7b02031. edoc
Fisicaro, G. et al. (2017) “Surface reconstruction of fluorites in vacuum and aqueous environment”, Physical Review Materials, 1(3), p. 033609. Available at: 10.1103/physrevmaterials.1.033609. edoc | Open Access
Jensen, S.R. et al. (2017) “The Elephant in the Room of Density Functional Theory Calculations”, Journal of Physical Chemistry Letters, 8(7), pp. 1449–1457. Available at: 10.1021/acs.jpclett.7b00255. edoc
Fisicaro, G. et al. (2017) “Soft-Sphere Continuum Solvation in Electronic-Structure Calculations”, Journal of Chemical Theory and Computation, 13(8), pp. 3829–3845. Available at: 10.1021/acs.jctc.7b00375. edoc
Piquero-Zulaica, I. et al. (2017) “Precise engineering of quantum dot array coupling through their barrier widths”, Nature Communications, 8(1), p. 787. Available at: 10.1038/s41467-017-00872-2. edoc | Open Access
Flores-Livas, J.A. et al. (2017) “Emergence of superconductivity in doped H2O ice at high pressure”, Scientific Reports, 7(1), p. 6825. Available at: 10.1038/s41598-017-07145-4. edoc | Open Access
Saha, S., Genovese, L., Goedecker, S. (2017) “Metastable exohedrally decorated Borospherene B-40”, Scientific Reports, 7, p. 7618. Available at: 10.1038/s41598-017-06877-7. edoc | Open Access
Pawlak, R. et al. (2017) “Hydroxyl-Induced Partial Charge States of Single Porphyrins on Titania Rutile”, Journal of Physical Chemistry C, 121(6), pp. 3607–3614. Available at: 10.1021/acs.jpcc.6b11873. edoc
Grauzinyte, M., Goedecker, S., Flores-Livas, J.A. (2017) “Computational Screening of Useful Hole Electron Dopants in SnO2”, Chemistry of Materials, 29(23), pp. 10095–10103. Available at: 10.1021/acs.chemmater.7b03862. edoc
2016
Valencia-Jaime, I. et al. (2016) “Novel crystal structures for lithium-silicon alloy predicted by minima hopping method”, Journal of Alloys and Compounds, 655, pp. 147–154. Available at: 10.1016/j.jallcom.2015.09.101. edoc
Kawai, S. et al. (2016) “Organometallic Bonding in an Ullmann-Type On-Surface Chemical Reaction Studied by High-Resolution Atomic Force Microscopy”, Small, 12(38), pp. 5303–5311. Available at: 10.1002/smll.201601216. edoc
Amsler, M. et al. (2016) “ZnSb Polymorphs with Improved Thermoelectric Properties”, Chemistry of Materials, 28(9), pp. 2912–2920. Available at: 10.1021/acs.chemmater.5b03856. edoc
Fisicaro, G. et al. (2016) “A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments”, Journal of Chemical Physics, 144(1), p. 014103. Available at: 10.1063/1.4939125. edoc | Open Access
Zhu, L. et al. (2016) “A fingerprint based metric for measuring similarities of crystalline structures”, Journal of Chemical Physics, 144(3), p. 034203. Available at: 10.1063/1.4940026. edoc | Open Access
Clarke, S.M. et al. (2016) “Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis”, Angewandte Chemie International Edition, 55(43), pp. 13446–13449. Available at: 10.1002/anie.201605902. edoc
Schaefer, B., Goedecker, S. (2016) “Computationally efficient characterization of potential energy surfaces based on fingerprint distances”, Journal of Chemical Physics, 145(3), p. 034101. Available at: 10.1063/1.4956461. edoc | Open Access
He, J. et al. (2016) “Ultralow Thermal Conductivity in Full Heusler Semiconductors”, Physical Review Letters, 117(4), p. 046602. Available at: 10.1103/physrevlett.117.046602. edoc | Open Access
Lejaeghere, K. et al. (2016) “Reproducibility in density functional theory calculations of solids”, Science, 351(6280), p. aad3000. Available at: 10.1126/science.aad3000. edoc
Flores-Livas, J.A. et al. (2016) “Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure”, Physical Review B, 93(2), p. 020508. Available at: 10.1103/physrevb.93.020508. edoc | Open Access
2015
Joehr, R. et al. (2015) “Characterization of individual molecular adsorption geometries by atomic force microscopy: Cu-TCPP on rutile TiO2 (110)”, Journal of Chemical Physics, 143(9), p. 094202. Available at: 10.1063/1.4929608. edoc | Open Access
Pawlak, R. et al. (2015) “Chain-like structure elements in Ni40Ta60 metallic glasses observed by scanning tunneling microscopy”, Scientific Reports, 5, p. 13143. Available at: 10.1038/srep13143. edoc
Schaefer, B. et al. (2015) “Stabilized quasi-Newton optimization of noisy potential energy surfaces”, Journal of Chemical Physics, 142(3), p. 034112. Available at: 10.1063/1.4905665. edoc
Ghasemi, S.A. et al. (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), p. 045131. Available at: 10.1103/physrevb.92.045131. edoc | Open Access
Cerqueira, T.F.T. et al. (2015) “Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction”, Chemistry of Materials, 27(13), pp. 4562–4573. Available at: 10.1021/acs.chemmater.5b00716. edoc
Mohr, S. et al. (2015) “Accurate and efficient linear scaling DFT calculations with universal applicability”, Physical Chemistry Chemical Physics, 17(47), pp. 31360–70. Available at: 10.1039/c5cp00437c. edoc
Amsler, M. et al. (2015) “Low-density silicon allotropes for photovoltaic applications”, Physical Review B, 92(1), p. 014101. Available at: 10.1103/physrevb.92.014101. edoc
Sarmiento-Pérez, R. et al. (2015) “Novel phases of lithium-aluminum binaries from first-principles structural search”, Journal of Chemical Physics, 142(2). Available at: 10.1063/1.4905141.
2014
Kawai, S. et al. (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), pp. 3968–72. Available at: 10.1073/pnas.1319938111. edoc
Mohr, S. et al. (2014) “Daubechies wavelets for linear scaling density functional theory”, Journal of Chemical Physics, 140(20), p. 204110. Available at: 10.1063/1.4871876. edoc
Mohr, S. et al. (2014) “Boron aggregation in the ground states of boron-carbon fullerenes”, Physical Review B, 89(4), p. 041404. Available at: 10.1103/physrevb.89.041404. edoc
Schaefer, B. et al. (2014) “Isomerism and Structural Fluxionality in the Au-26 and Au-26(-) Nanoclusters”, ACS Nano, 8(7), pp. 7413–7422. Available at: 10.1021/nn502641q. edoc
Ghasemi, S.A. et al. (2014) “Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation”, Physical review B: Condensed matter and materials physics, 90(5), p. 054117. Available at: 10.1103/physrevb.90.054117. edoc
Tran, H.D. et al. (2014) “First-principles predicted low-energy structures of NaSc(BH4)(4)”, Journal of Chemical Physics, 140(12), p. 124708. Available at: 10.1063/1.4869194. edoc
De, S. et al. (2014) “Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape”, Physical Review Letters, 112(8), p. 083401. Available at: 10.1103/physrevlett.112.083401. edoc
Schaefer, B. et al. (2014) “Minima hopping guided path search: An efficient method for finding complex chemical reaction pathways”, Journal of Chemical Physics, 140(21), p. 214102. Available at: 10.1063/1.4878944. edoc
Amsler, M. et al. (2014) “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design ApproachComment”, Physical Review Letters, 112(19), p. 199801. Available at: 10.1103/physrevlett.112.199801. edoc
Kawai, S. et al. (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), pp. 3099–3099. Available at: 10.1021/nn501052v. edoc
2013
Vergniory, M.G. et al. (2013) “Comment on ‘Topological Insulators in Ternary Compounds with a Honeycomb Lattice’”, Physical Review Letters, 110(12), p. 129701. Available at: 10.1103/physrevlett.110.129701. edoc
Kawai, S. et al. (2013) “Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations”, ACS Nano, 7(10), pp. 9098–9105. Available at: 10.1021/nn403672m. edoc
Willand, A. et al. (2013) “Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations”, Journal of Chemical Physics, 138(10), p. 104109. Available at: 10.1063/1.4793260. edoc
Kawai, S. et al. (2013) “Obtaining Detailed Structural Information about Supramolecular Systems on Surfaces by Combining High-Resolution Force Microscopy with ab Initio Calculations”, ACS nano, 7(10), pp. 9098–105. Available at: 10.1021/nn403672m. edoc
Amsler, M. et al. (2013) “Prediction of a novel monoclinic carbon allotrope”, The European physical journal. B, Condensed matter, 86(9), p. 383. Available at: 10.1140/epjb/e2013-40639-4. edoc
Cerqueira, T.F.T. et al. (2013) “The crystal structure of p-type transparent conductive oxide CuBO2”, Mrs Communications, 3(3), pp. 157–160. Available at: 10.1557/mrc.2013.21. edoc
Sadeghi, A., Baratoff, A., Goedecker, S. (2013) “Electrostatic interactions with dielectric samples in scanning probe microscopies”, Physical review B: Condensed matter and materials physics, 88(3), p. 035436. Available at: 10.1103/physrevb.88.035436. edoc
Sadeghi, A. et al. (2013) “Metrics for measuring distances in configuration spaces”, Journal of Chemical Physics, 139(18), p. 184118. Available at: 10.1063/1.4828704. edoc
Sarmiento-Perez, R. et al. (2013) “Sodium-gold binaries: novel structures for ionic compounds from an ab initio structural search”, New journal of physics, 15, p. 115007. Available at: 10.1088/1367-2630/15/11/115007. edoc
Botti, S. et al. (2013) “Carbon structures and defect planes in diamond at high pressure”, Physical review B: Condensed matter and materials physics, 88(1), p. 014102. Available at: 10.1103/physrevb.88.014102. edoc
Dugan, N., Genovese, L., Goedecker, S. (2013) “A customized 3D GPU Poisson solver for free boundary conditions”, Computer physics communications, 184(8), pp. 1815–1820. Available at: 10.1016/j.cpc.2013.02.024. edoc
Amsler, M. et al. (2013) “Conducting Boron Sheets Formed by the Reconstruction of the alpha-Boron (111) Surface”, Physical Review Letters, 111(13), p. 136101. Available at: 10.1103/physrevlett.111.136101. edoc
Huan, T.D. et al. (2013) “Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures”, Physical review B: Condensed matter and materials physics, 88(2), p. 024108. Available at: 10.1103/physrevb.88.024108. edoc
2012
Amsler, M. et al. (2012) “Novel structural motifs in low energy phases of LiAlH4”, Physical review letters, 108(20), p. 205505. Available at: 10.1103/physrevlett.108.205505. edoc
Sadeghi, A. et al. (2012) “Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution”, Physical Review B, 86(7). Available at: 10.1103/physrevb.86.075407. edoc
Alam, S.R. et al. (2012) “Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models”, in B.M. Chapman et al. (eds.) OpenMP in a Heterogeneous World. Berlin: Springer (Lecture Notes in Computer Science), pp. 267–270. Available at: 10.1007/978-3-642-30961-8_23. edoc
Huan, T.D. et al. (2012) “Low-Energy Polymeric Phases of Alanates”, Physical Review Letters, 110(13), p. 135502. Available at: 10.1103/physrevlett.110.135502. edoc
Flores-Livas, J.A. et al. (2012) “Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study”, Physical review B: Condensed matter and materials physics, 85(15), p. 155428. Available at: 10.1103/physrevb.85.155428. edoc
Flores-Livas, J.A. et al. (2012) “High-Pressure Structures of Disilane and Their Superconducting Properties”, Physical Review Letters, 108(11), p. 117004. Available at: 10.1103/physrevlett.108.117004. edoc
Botti, S. et al. (2012) “Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications”, Physical Review B, 86(12), p. 121204. Available at: 10.1103/physrevb.86.121204. edoc
Amsler, M. et al. (2012) “Crystal Structure of Cold Compressed Graphite”, Physical Review Letters, 108(6), p. 065501. Available at: 10.1103/physrevlett.108.065501. edoc
Huan, T.D. et al. (2012) “Low-energy structures of zinc borohydride Zn(BH4)(2)”, Physical review B: Condensed matter and materials physics, 86(22), p. 224110. Available at: 10.1103/physrevb.86.224110. edoc
2011
Pochet, P. et al. (2011) “Low-energy boron fullerenes: Role of disorder and potential synthesis pathways”, PHYSICAL REVIEW B, 83(8), p. 081403. Available at: 10.1103/physrevb.83.081403. edoc
Sicher, M., Mohr, S., Goedecker, S. (2011) “Efficient moves for global geometry optimization methods and their application to binary systems”, Journal of Chemical Physics, 134(4), p. 044106. Available at: 10.1063/1.3530590. edoc
Ghazi, S.M. et al. (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, 23(40), p. 405303. Available at: 10.1088/0953-8984/23/40/405303. edoc
De, S. et al. (2011) “Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon”, Physical Review Letters, 106(22), p. 225502. Available at: 10.1103/physrevlett.106.225502. edoc
Genovese, L. et al. (2011) “Daubechies wavelets for high performance electronic structure calculations: The BigDFT project”, Comptes Rendus Mécanique, 339(2-3), pp. 149–164. Available at: 10.1016/j.crme.2010.12.003. edoc
Heidari, I. et al. (2011) “Growth and Structural Properties of Mg-N (N=10-56) Clusters: Density Functional Theory Study”, Journal of Physical Chemistry A, 115(44), pp. 12307–12314. Available at: 10.1021/jp204442e. edoc
De, S. et al. (2011) “The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters”, Journal of Chemical Physics, 134(12), p. 124302. Available at: 10.1063/1.3569564. edoc
Okawa, Y. et al. (2011) “Chemical wiring and soldering toward all-molecule electronic circuitry”, Journal of the American Chemical Society, 133(21), pp. 8227–33. Available at: 10.1021/ja111673x. edoc
Ghasemi, S.A., Goedecker, S. (2011) “An enhanced splined saddle method”, Journal of Chemical Physics, 135(1), p. 014108. Available at: 10.1063/1.3605539. edoc
Du, Y.A. et al. (2011) “Energy landscape of silicon tetra-interstitials using an optimized classical potential”, Physica Status Solidi (B) - Basic Solid State Physics, 248(9), pp. 2050–2055. Available at: 10.1002/pssb.201147137. edoc
2010
Goedecker, S. (2010) “Global Optimization with the Minima Hopping Method”, in. Wiley-VCH, pp. 131–145. Available at: 10.1002/9783527632831.ch6.
Willand, A. et al. (2010) “Structural metastability of endohedral silicon fullerenes”, Physical Review B, Vol. 81, H. 20 , 201405. Available at: 10.1103/physrevb.81.201405. edoc
Ghasemi, S.A. et al. (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, Vol. 81, H. 21 , 214107. Available at: 10.1103/physrevb.81.214107. edoc
Pochet, P. et al. (2010) “First-principles prediction of stable SiC cage structures and their synthesis pathways”, Physical Review B, Vol. 82, H. 3 , 035431. Available at: 10.1103/physrevb.82.035431. edoc
Amsler, M., Goedecker, S. (2010) “Crystal structure prediction using the minima hopping method”, Journal of Chemical Physics, 133(22), p. 224104. Available at: 10.1063/1.3512900. edoc
2009
Amsler, M. et al. (2009) “Adsorption of small NaCl clusters on surfaces of silicon nanostructures”, Nanotechnology, 20(44), p. 445301. Available at: 10.1088/0957-4484/20/44/445301. edoc
Bao, K. et al. (2009) “Structure of large gold clusters obtained by global optimization using the minima hopping method”, Physical Review B, Vol. 79, H. 4 , 041405, 4 S. Available at: 10.1103/physrevb.79.041405. edoc
Pou, P. et al. (2009) “Structure and stability of semiconductor tip apexes for atomic force microscopy”, Nanotechnology, 20(26), p. 264015. Available at: 10.1088/0957-4484/20/26/264015. edoc
Genovese, L. et al. (2009) “Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures”, Journal of Chemical Physics, 131(3), p. 034103. Available at: 10.1063/1.3166140. edoc | Open Access
Roy, S. et al. (2009) “A minima hopping study of all-atom protein folding and structure prediction”, The journal of physical chemistry B, 113(20), pp. 7315–7321. Available at: 10.1021/jp8106793. edoc
Gonze, X. et al. (2009) “ABINIT: first-principles approach to material and nanosystem properties”, Computer physics communications, 180(12), pp. 2582–2615. Available at: 10.1016/j.cpc.2009.07.007. edoc
Schönborn, S.E. et al. (2009) “The performance of minima hopping and evolutionary algorithms for cluster structure prediction”, Journal of Chemical Physics, 130(14), p. 144108. Available at: 10.1063/1.3097197. edoc
2008
Ghasemi, S.A. et al. (2008) “Ubiquitous mechanisms of energy dissipation in noncontact atomic force microscopy”, Physical review letters, 100(23), p. 236106. Available at: 10.1103/physrevlett.100.236106. edoc
Roy, S., Goedecker, S., Hellmann, V. (2008) “Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization”, Physical Review E, 77(5 Pt 2), p. 056707. Available at: 10.1103/physreve.77.056707. edoc
Genovese, L. et al. (2008) “Daubechies wavelets as a basis set for density functional pseudopotential calculations”, Journal of Chemical Physics, 129(1), p. 014109. Available at: 10.1063/1.2949547. edoc
2007
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, 127(22), p. 224102. Available at: 10.1063/1.2804382. edoc
Hellmann, W. et al. (2007) “Erratum: Questioning the existence of a unique ground-state structure for Si clusters”, Physical review B: Condensed matter and materials physics, 76(15), p. 159903. Available at: 10.1103/physrevb.76.159903. edoc
Genovese, L., Deutsch, T., Goedecker, S. (2007) “Efficient accurate three-dimensional Poisson solver for surface problems”, Journal of Chemical Physics, 127(5), p. 054704. Available at: 10.1063/1.2754685. edoc
Neelov, A., Ghasemi, S.A., Goedecker, S. (2007) “Particle-particle, particle-scaling function algorithm for electrostatic problems in free boundary conditions”, Journal of Chemical Physics, 127(2), p. 024109. Available at: 10.1063/1.2746328. edoc
Hellmann, W. et al. (2007) “Questioning the existence of a unique ground-state structure for Si clusters”, Physical review B: Condensed matter and materials physics, 75(8), p. 085411. Available at: 10.1103/physrevb.75.085411. edoc
2006
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, 217(2), pp. 312–339. Available at: 10.1016/j.jcp.2006.01.003. edoc
Genovese, L. et al. (2006) “Efficient solution of Poisson’s equation with free boundary conditions”, Journal of Chemical Physics, 125(7), p. 074105. Available at: 10.1063/1.2335442. edoc
2005
Goedecker, S., Hellmann, W. and Lenosky, T. (2005) “Global minimum determination of the born-oppenheimer surface within density functional theory”, Physical Review Letters, 95(5). Available at: 10.1103/PhysRevLett.95.055501.
2004
Goedecker, S. (2004) “Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems”, Journal of Chemical Physics, 120(21), pp. 9911–7. Available at: 10.1063/1.1724816. edoc | Open Access
2003
Goedecker, S. and Scuseria, G.E. (2003) “Linear scaling electronic structure methods in chemistry and physics”, Computing in Science and Engineering, 5(4), pp. 14–21. Available at: 10.1109/MCISE.2003.1208637.
2002
Goedecker, S., Deutsch, T. and Billard, L. (2002) “A fourfold coordinated point defect in silicon”, Physical Review Letters, 88(23), p. 235501. Available at: 10.1103/physrevlett.88.235501. edoc
2000
Goedecker, S. and Umrigar, C.J. (2000) “Natural Orbit Functional Theory”, in J. Cioslowski (ed.) Many-Electron Densities and Reduced Density Matrices. Boston: Springer (Mathematical and Computational Chemistry), pp. 165–181. Available at: 10.1007/978-1-4615-4211-7_8. edoc
1999
Kress, J.D. et al. (1999) “Tight-binding molecular dynamics of shock waves in methane”, Physical Review Letters, 83(19), pp. 3896–3899. Available at: 10.1103/physrevlett.83.3896. edoc
1993
Goedecker, S. (1993) “Treatment of Semicore States In the Linearized Augmented-plane-wave Method and Other Linearized Electronic-structure Methods”, Physical review B, 47(15), pp. 9881–9883. Available at: 10.1103/physrevb.47.9881. edoc
1992
Goedecker, S. and Maschke, K. (1992) “Transferability of Pseudopotentials”, Physical Review A, 45(1), pp. 88–93. Available at: 10.1103/physreva.45.88. edoc