Physik (Goedecker)

Krummenacher, Marco et al. (2024) ‘Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate’, Research Square Platform LLC [Preprint]. Research Square Company. Available at: https://doi.org/10.21203/rs.3.rs-4318358/v1.

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

Krummenacher, Marco et al. (2024) ‘Performing highly efficient Minima Hopping structure predictions using the Atomic Simulation Environment (ASE)’, SoftwareX, 25. Available at: https://doi.org/10.1016/j.softx.2024.101632.

Finkler, Jonas A. and 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), pp. 184–194. Available at: https://doi.org/10.1039/d2ma00958g.

Fisicaro, Giuseppe et al. (2023) ‘Principles of isomer stability in small clusters’, Materials Advances, 4, pp. 1746–1768. Available at: https://doi.org/10.1039/d2ma01088g.

Gubler, Moritz et al. (2023) ‘The ternary phase diagram of nitrogen doped lutetium hydrides can not explain its claimed high T<inf>c</inf> superconductivity’, New Journal of Physics, 25. Available at: https://doi.org/10.1088/1367-2630/ad0e1a.

Gubler, Moritz et al. (2023) ‘Efficient variable cell shape geometry optimization’, Journal of Computational Physics: X, 17. Available at: https://doi.org/10.1016/j.jcpx.2023.100131.

Huber, Hannes et al. (2023) ‘Targeting high symmetry in structure predictions by biasing the potential energy surface’, Physical Review Research, 5. Available at: https://doi.org/10.1103/physrevresearch.5.013189.

Ko, Tsz Wai et al. (2023) ‘Accurate Fourth-Generation Machine Learning Potentials by Electrostatic Embedding’, Journal of Chemical Theory and Computation, 19, pp. 3567–3579. Available at: https://doi.org/10.1021/acs.jctc.2c01146.

Valastro, Salvatore et al. (2023) ‘Preventing lead leakage in perovskite solar cells with a sustainable titanium dioxide sponge’, Nature Sustainability, 6, pp. 974–983. Available at: https://doi.org/10.1038/s41893-023-01120-w.

Finkler Jonas (2022) Machine learning in atomistic simulations: Enabling the description of charge transfer effects and sampling multi funnel systems with global Monte Carlo moves. . Translated by Goedecker Stefan. Dissertation. Universität Basel.

Gubler, Moritz 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: https://doi.org/10.1103/physrevmaterials.6.014801.

Parsaeifard, Behnam and 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), p. 034302. Available at: https://doi.org/10.1063/5.0070488.

Parsaeifard, Behnam, Krummenacher, Marco and 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), p. 177102. Available at: https://doi.org/10.1063/5.0099525.

Zhang, Shuai 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: https://doi.org/10.1103/physreve.106.045207.

Ko, Tsz Wai et al. (2021) ‘General-Purpose Machine Learning Potentials Capturing Nonlocal Charge Transfer’, Accounts of Chemical Research, 54(4), pp. 808–817. Available at: https://doi.org/10.1021/acs.accounts.0c00689.

Ko, Tsz Wai 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: https://doi.org/10.1038/s41467-020-20427-2.

Parsaeifard, Behnam (2021) Improving machine learning methods for the calculation of potential energy surfaces. . Translated by Goedecker Stefan. Dissertation. Universität Basel.

Parsaeifard, Behnam 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: https://doi.org/10.3390/condmat6010009.

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

Rostami, Samare, Ghasemi, S. Alireza and 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), p. 123603. Available at: https://doi.org/10.1103/physrevmaterials.5.123603.

Tahmasbi, Hossein, Goedecker, Stefan and 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. Available at: https://doi.org/10.1103/physrevmaterials.5.083806.

De, Deb Sankar et al. (2020) ‘Nonexistence of the decahedral Si20H20 cage: Levinthal`s paradox revisited’, Physical Review B, 101(21), p. 214303. Available at: https://doi.org/10.1103/physrevb.101.214303.

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

Fisicaro, Giuseppe 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: https://doi.org/10.1021/acs.jpcc.9b05400.

Parsaeifard, Behnam 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: https://doi.org/10.1088/2632-2153/abb212.

Parsaeifard, Behnam 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: https://doi.org/10.1063/5.0030061.

Ratcliff, Laura 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: https://doi.org/10.1063/5.0004792.

Andreussi, Oliviero et al. (2019) ‘Solvent-Aware Interfaces in Continuum Solvation’, Journal of Chemical Theory and Computation, 15(3), pp. 1996–2009. Available at: https://doi.org/10.1021/acs.jctc.8b01174.

De , Deb Sankar et al. (2019) ‘Finding Reaction Pathways with Optimal Atomic Index Mappings’, Physical Review Letters, 123(20), p. 206102. Available at: https://doi.org/10.1103/physrevlett.123.206102.

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: https://doi.org/10.1063/1.5112779.

Dutta, Dipanwita (2019) Atomic-Scale Analysis of the SiC/Oxide Interface to Improve-High-Power MOSFET Devices. . Translated by Jung Thomas. Dissertation. Universität Basel.

Faraji, Somayeh et al. (2019) ‘Surface reconstructions and premelting of the (100) CaF2 surface’, Physical Chemistry Chemical Physics, 21(29), pp. 16270–16281. Available at: https://doi.org/10.1039/c9cp02213a.

Fessler, Gregor et al. (2019) ‘Atomic Friction: Anisotropy and Asymmetry Effects’, Tribology Letters, 67(2), p. 59. Available at: https://doi.org/10.1007/s11249-019-1172-9.

Flores-Livas, José A. et al. (2019) ‘Rare-earth magnetic nitride perovskites’, Journal of Physics: Materials, 2(2), p. 025003 (11 pp.). Available at: https://doi.org/10.1088/2515-7639/ab083e.

Fremy-Koch, Sweetlana 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: https://doi.org/10.1103/physrevb.100.155427.

Grauszinyte, Migle 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: https://doi.org/10.1021/acs.jpcc.9b02049.

Grauzinyte, Migle et al. (2019) ‘Computational acceleration of prospective dopant discovery in cuprous iodide’, Physical Chemistry Chemical Physics, 21(35), pp. 18839–18849. Available at: https://doi.org/10.1039/c9cp02711d.

Puglisi, Rosaria 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: https://doi.org/10.1038/s41598-019-42073-5.

Sun, Yu 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: https://doi.org/10.1039/c9ce00440h.

De, Deb Sankar (2018) Structure prediction of nano-materials. . Translated by Goedecker Stefan. Dissertation. Universität Basel.

De, Deb Sankar et al. (2018) ‘Stable structures of exohedrally decorated C60-fullerenes’, Carbon, 129, pp. 847–853. Available at: https://doi.org/10.1016/j.carbon.2017.11.086.

De, Deb Sankar 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: https://doi.org/10.1103/physreva.97.063401.

Flores-Livas, Jose A. et al. (2018) ‘Superconductivity in doped polyethylene at high pressure’, The European physical journal B, Condensed matter, 91(8), p. 176. Available at: https://doi.org/10.1140/epjb/e2018-90185-6.

Flores-Livas, Jose 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: https://doi.org/10.1103/physrevmaterials.2.085201.

Graužinytė, Miglė (2018) Defect engineering in TCO’s. . Translated by Goedecker Stefan. Dissertation. Universität Basel.

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

Ratcliff, Laura 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: https://doi.org/10.1088/1361-648x/aaa8c9.

Rucavado, Esteban 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: https://doi.org/10.1021/acs.jpcc.8b02302.

Eivari, Hossein Asnaashari et al. (2017) ‘Two-Dimensional Hexagonal Sheet of TiO2’, Chemistry of Materials, 29(20), pp. 8594–8603. Available at: https://doi.org/10.1021/acs.chemmater.7b02031.

Fisicaro, Giuseppe et al. (2017) ‘Soft-Sphere Continuum Solvation in Electronic-Structure Calculations’, Journal of Chemical Theory and Computation, 13(8), pp. 3829–3845. Available at: https://doi.org/10.1021/acs.jctc.7b00375.

Fisicaro, Giuseppe et al. (2017) ‘Surface reconstruction of fluorites in vacuum and aqueous environment’, Physical Review Materials, 1(3), p. 033609. Available at: https://doi.org/10.1103/physrevmaterials.1.033609.

Flores-Livas, Jose A. et al. (2017) ‘Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure’, Physical Review Materials, 1(2), p. 024802. Available at: https://doi.org/10.1103/physrevmaterials.1.024802.

Flores-Livas, Jose A. et al. (2017) ‘Emergence of superconductivity in doped H2O ice at high pressure’, Scientific Reports, 7(1), p. 6825. Available at: https://doi.org/10.1038/s41598-017-07145-4.

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

Jensen, Stig Rune 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: https://doi.org/10.1021/acs.jpclett.7b00255.

Pawlak, Remy 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: https://doi.org/10.1021/acs.jpcc.6b11873.

Piquero-Zulaica, Ignacio et al. (2017) ‘Precise engineering of quantum dot array coupling through their barrier widths’, Nature Communications, 8(1), p. 787. Available at: https://doi.org/10.1038/s41467-017-00872-2.

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

Amsler, Maximilian et al. (2016) ‘ZnSb Polymorphs with Improved Thermoelectric Properties’, Chemistry of Materials, 28(9), pp. 2912–2920. Available at: https://doi.org/10.1021/acs.chemmater.5b03856.

Clarke, Samantha 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: https://doi.org/10.1002/anie.201605902.

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: https://doi.org/10.1063/1.4939125.

Flores-Livas, Jose A. et al. (2016) ‘Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure’, Physical Review B, 93(2), p. 020508. Available at: https://doi.org/10.1103/physrevb.93.020508.

He, Jiangang et al. (2016) ‘Ultralow Thermal Conductivity in Full Heusler Semiconductors’, Physical Review Letters, 117(4), p. 046602. Available at: https://doi.org/10.1103/physrevlett.117.046602.

Kawai, Shigeki 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: https://doi.org/10.1002/smll.201601216.

Lejaeghere, Kurt et al. (2016) ‘Reproducibility in density functional theory calculations of solids’, Science, 351(6280), p. aad3000. Available at: https://doi.org/10.1126/science.aad3000.

Schaefer, Bastian and Goedecker, Stefan (2016) ‘Computationally efficient characterization of potential energy surfaces based on fingerprint distances’, Journal of Chemical Physics, 145(3), p. 034101. Available at: https://doi.org/10.1063/1.4956461.

Valencia-Jaime, Irais 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: https://doi.org/10.1016/j.jallcom.2015.09.101.

Zhu, Li et al. (2016) ‘A fingerprint based metric for measuring similarities of crystalline structures’, Journal of Chemical Physics, 144(3), p. 034203. Available at: https://doi.org/10.1063/1.4940026.

Amsler, Maximilian et al. (2015) ‘Low-density silicon allotropes for photovoltaic applications’, Physical Review B, 92(1), p. 014101. Available at: https://doi.org/10.1103/physrevb.92.014101.

Cerqueira, Tiago 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: https://doi.org/10.1021/acs.chemmater.5b00716.

Ghasemi, S. Alireza 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: https://doi.org/10.1103/physrevb.92.045131.

Mohr, Stephan et al. (2015) ‘Accurate and efficient linear scaling DFT calculations with universal applicability’, Physical Chemistry Chemical Physics, 17(47), pp. 31360–70. Available at: https://doi.org/10.1039/c5cp00437c.

Sarmiento-Pérez, Rafael et al. (2015) ‘Novel phases of lithium-aluminum binaries from first-principles structural search’, Journal of Chemical Physics, 142. Available at: https://doi.org/10.1063/1.4905141.

Schaefer, Bastian (2015) Probing the Characteristics of Potential Energy Surfaces. . Translated by Goedecker Stefan. Dissertation. Universität Basel.

Schaefer, Bastian et al. (2015) ‘Stabilized quasi-Newton optimization of noisy potential energy surfaces’, Journal of Chemical Physics, 142(3), p. 034112. Available at: https://doi.org/10.1063/1.4905665.

Amsler, Maximilian et al. (2014) ‘Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design ApproachComment’, Physical Review Letters, 112(19), p. 199801. Available at: https://doi.org/10.1103/physrevlett.112.199801.

De, Sandip 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: https://doi.org/10.1103/physrevlett.112.083401.

Ghasemi, S. Alireza 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: https://doi.org/10.1103/physrevb.90.054117.

Kawai, Shigeki 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: https://doi.org/10.1073/pnas.1319938111.

Kawai, Shigeki 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: https://doi.org/10.1021/nn501052v.

Mohr, Stephan et al. (2014) ‘Boron aggregation in the ground states of boron-carbon fullerenes’, Physical Review B, 89(4), p. 041404. Available at: https://doi.org/10.1103/physrevb.89.041404.

Mohr, Stephan et al. (2014) ‘Daubechies wavelets for linear scaling density functional theory’, Journal of Chemical Physics, 140(20), p. 204110. Available at: https://doi.org/10.1063/1.4871876.

Schaefer, Bastian 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: https://doi.org/10.1063/1.4878944.

Schaefer, Bastian et al. (2014) ‘Isomerism and Structural Fluxionality in the Au-26 and Au-26(-) Nanoclusters’, ACS Nano, 8(7), pp. 7413–7422. Available at: https://doi.org/10.1021/nn502641q.

Tran, Huan Doan et al. (2014) ‘First-principles predicted low-energy structures of NaSc(BH4)(4)’, Journal of Chemical Physics, 140(12), p. 124708. Available at: https://doi.org/10.1063/1.4869194.

Amsler, Maximilian 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: https://doi.org/10.1103/physrevlett.111.136101.

Amsler, Maximilian et al. (2013) ‘Prediction of a novel monoclinic carbon allotrope’, The European physical journal. B, Condensed matter, 86(9), p. 383. Available at: https://doi.org/10.1140/epjb/e2013-40639-4.

Botti, Silvana 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: https://doi.org/10.1103/physrevb.88.014102.

Cerqueira, Tiago F. T. et al. (2013) ‘The crystal structure of p-type transparent conductive oxide CuBO2’, Mrs Communications, 3(3), pp. 157–160. Available at: https://doi.org/10.1557/mrc.2013.21.

Dugan, Nazim, Genovese, Luigi and Goedecker, Stefan (2013) ‘A customized 3D GPU Poisson solver for free boundary conditions’, Computer physics communications, 184(8), pp. 1815–1820. Available at: https://doi.org/10.1016/j.cpc.2013.02.024.

Huan, Tran Doan 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: https://doi.org/10.1103/physrevb.88.024108.

Kawai, Shigeki 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: https://doi.org/10.1021/nn403672m.

Kawai, Shigeki 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: https://doi.org/10.1021/nn403672m.

Sadeghi, Ali, Baratoff, Alexis and Goedecker, Stefan (2013) ‘Electrostatic interactions with dielectric samples in scanning probe microscopies’, Physical review B: Condensed matter and materials physics, 88(3), p. 035436. Available at: https://doi.org/10.1103/physrevb.88.035436.

Sadeghi, Ali et al. (2013) ‘Metrics for measuring distances in configuration spaces’, Journal of Chemical Physics, 139(18), p. 184118. Available at: https://doi.org/10.1063/1.4828704.

Sarmiento-Perez, Rafael 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: https://doi.org/10.1088/1367-2630/15/11/115007.

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: https://doi.org/10.1103/physrevlett.110.129701.

Willand, Alex et al. (2013) ‘Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations’, Journal of Chemical Physics, 138(10), p. 104109. Available at: https://doi.org/10.1063/1.4793260.

Amsler, Maximilian et al. (2012) ‘Novel structural motifs in low energy phases of LiAlH4’, Physical review letters, 108(20), p. 205505. Available at: https://doi.org/10.1103/physrevlett.108.205505.