Density Functional Theory
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Results for: Density Functional Theory
- Voss, Johannes. “Machine Learning for Accuracy in Density Functional Approximations”, J. Comput. Chem., 45 (April 26, 2024): 1829-45. https://doi.org/10.1002/jcc.27366.
- Trepte, Kai, and Johannes Voss. “Data-Driven and Constrained Optimization of Semi-Local Exchange and Nonlocal Correlation Functionals for Materials and Surface Chemistry”, J. Comput. Chem., 43 (2022): 1104. https://doi.org/10.1002/jcc.26872.
- Voss, Johannes. “Hubbard-Corrected Oxide Formation Enthalpies Without Adjustable Parameters”, J. Phys. Commun., 6 (2022): 035009. https://doi.org/10.1088/2399-6528/ac6069.
- Wei, Fenfei, Egidius Smeets, Johannes Voss, Geert-Jan Kroes, Sen Lin, and Hua Guo. “Assessing Density Functionals for Describing Methane Dissociative Chemisorption on Pt(110)-(2×1) Surface”, Chin. J. Chem. Phys., 34 (2021): 883. https://doi.org/10.1063/1674-0068/cjcp2110207.
- Brown, Kristopher, Yasheng Maimaiti, Kai Trepte, Thomas Bligaard, and Johannes Voss. “MCML: Combining Physical Constraints With Experimental Data for a Multi-Purpose Meta-Generalized Gradient Approximation”, J. Comput. Chem., 42 (2021): 2004. https://doi.org/10.1002/jcc.26732.
- Diesen, Elias, Gabriel Rodrigues, Alan Luntz, Frank Abild-Pedersen, Lars Pettersson, and Johannes Voss. “Accuracy of XAS Theory for Unraveling Structural Changes of Adsorbates: CO on Ni(100)”, AIP Advances, 10 (2020): 115014. https://doi.org/10.1063/5.0028002.
- Gerrits, Nick, Jan Geweke, Egidius Smeets, Johannes Voss, Alec Wodtke, and Geert-Jan Kroes. “Closing the Gap Between Experiment and Theory: Reactive Scattering of HCl from Au(111)”, J. Phys. Chem. C, 124 (2020): 15944. https://doi.org/10.1021/acs.jpcc.0c03756.
- Mallikarjun Sharada, Shaama, Rasmus Karlsson, Yasheng Maimaiti, Johannes Voss, and Thomas Bligaard. “Adsorption on Transition Metal Surfaces: Transferability and Accuracy of DFT Using the ADS41 Dataset”, Phys. Rev. B, 100 (2019): 035439. https://doi.org/10.1103/PhysRevB.100.035439.
- Smeets, Egidius, Johannes Voss, and Geert-Jan Kroes. “Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)”, J. Phys. Chem. A, 123 (2019): 5395. https://doi.org/10.1021/acs.jpca.9b02914.
- Jaffe, Adam, Yu Lin, Christine Beavers, Johannes Voss, Wendy Mao, and Hemamala Karunadasa. “High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on Their Electronic and Optical Properties”, ACS Cent. Sci., 2 (2016): 201. https://doi.org/10.1021/acscentsci.6b00055.
- Lundgaard, Keld, Jess Wellendorff, Johannes Voss, Karsten Jacobsen, and Thomas Bligaard. “MBEEF-VdW: Robust Fitting of Error Estimation Density Functionals”, Phys. Rev. B, 93 (2016): 235162. https://doi.org/10.1103/PhysRevB.93.235162.
- Xin, Hongliang, Aleksandra Vojvodic, Johannes Voss, Jens Nørskov, and Frank Abild-Pedersen. “Effects of d< I>-Band Shape on the Surface Reactivity of Transition Metal Alloys”, Phys. Rev. B, 89 (2014): 115114. https://doi.org/10.1103/PhysRevB.89.115114.
- Hummelshøj, Jens, David Landis, Johannes Voss, and et al. “Density Functional Theory Based Screening of Ternary Alkali-Transition Metal Borohydrides: A Computational Material Design Project”, J. Chem. Phys., 131 (2009): 014101. https://doi.org/10.1063/1.3148892.
- Voss, Johannes, Jens Hummelshøj, Zbigniew Lodziana, and Tejs Vegge. “Structural Stability and Decomposition of Mg(BH4< sub>)2< sub> Isomorphs — an Ab Initio Free Energy Study”, J. Phys.: Condens. Matter, 21 (2009): 012203. https://doi.org/10.1088/0953-8984/21/1/012203.
- Voss, Johannes, and Tejs Vegge. “Γ-Point Lattice Free Energy Estimates from O(1) Force Calculations”, J. Chem. Phys., 128 (2008): 184708. https://doi.org/10.1063/1.2919122.
- Voss, Johannes, Qing Shi, Hjalte Jacobsen, Micheala Zamponi, Kim Lefmann, and Tejs Vegge. “Hydrogen Dynamics in Na3< sub>AlH6< Sub>: A Combined Density Functional Theory and Quasielastic Neutron Scattering Study”, J. Phys. Chem. B, 111 (2007): 3886. https://doi.org/10.1021/jp0667036.
- Shi, Qing, Johannes Voss, Hjalte Jacobsen, Kim Lefmann, Michaela Zamponi, and Tejs Vegge. “Point Defect Dynamics in Sodium Aluminum hydrides—A Combined Quasielastic Neutron Scattering and Density Functional Theory Study”, J. Alloys Compd., 446 (2007): 469. https://doi.org/10.1016/j.jallcom.2007.04.041.