JV
Johannes Voss
physics.chem-phcond-mat.mtrl-scicond-mat.mes-hallcond-mat.str-eldensity functional theorymachine learningsurface chemistryComputational Method in Materials Sciencecond-mat.othercs.LG
On Valency
published · living versionsW_b37rygbz·v1 · currentpublished
Quantum 3xplorer: AI-Native Engine for Next-Generation Quantum Materials Modeling
with Vsevolod Biryukov, Sergey V. Barabash, Pranab Kumar Das, Jack Deslippe +10
1 version
W_djpgbwff·v1published
Preprints & journals
32 papers in the corpus · 2007–2026Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.42579385 · Yu, Neung-Kyung, Voss, Johannes, Medford, Andrew J2026 · 0 citationsJournal of chemical theory and computation. 2026;22(15):7882-7896
Physical exact conditions as regularizers for exchange-correlation in solids and surface chemistry2607.06729v1 · Johannes Voss2026 · 0 citationsarXiv
Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklist10.26434/chemrxiv.15001239/v1 · Hongliang Xin, John R Kitchin, Núria López et al.2026 · 1 citationChemRxiv
Optimizing Prediction of Chemical Bonds in Interfacial Dynamics through Local Uncertainty Estimates with Neural Network Ensembles.41591878 · Bhasker-Ranganath, Suman, Balzaretti, Filippo, Voss, Johannes2026 · 1 citationJournal of chemical information and modeling. 2026;66(3):1394-1405
A research database for experimental electrocatalysis: Advancing data sharing and reusability.41025581 · Mahajan, Ruchika, Aleman, Ashton M, Crago, Colin F et al.2025 · 10 citationsThe Journal of chemical physics. 2025;163(12)
Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-Block.39118401 · Balzaretti, Filippo, Voss, Johannes2024 · 4 citationsJournal of chemical theory and computation. 2024
Machine learning for accuracy in density functional approximations.38668453 · Voss, Johannes2024 · 9 citationsJournal of computational chemistry. 2024;45(21):1829-1845
Interpretable Machine Learning Models for Practical Antimonate Electrocatalyst Performance.38547332 · Deo, Shyam, Kreider, Melissa E, Kamat, Gaurav et al.2024 · 4 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2024;25(13):e202400010
Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models.38009447 · Vijay, Sudarshan, H Heenen, Hendrik, Singh, Aayush R et al.2024 · 9 citationsJournal of computational chemistry. 2024;45(9):546-551
Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-Ray Spectroscopy.36638285 · Schreck, Simon, Diesen, Elias, Dell'Angela, Martina et al.2023 · 3 citationsPhysical review letters. 2022;129(27):276001
X-ray Free Electron Laser Studies of Electron and Phonon Dynamics of Graphene Adsorbed on Copper2211.00736v1 · Hirohito Ogasawara, Han Wang, Jorgen Gladh et al.2022 · 2 citationsarXiv
Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast x-ray spectroscopy.36319417 · LaRue, Jerry, Liu, Boyang, Rodrigues, Gabriel L S et al.2022 · 6 citationsThe Journal of chemical physics. 2022;157(16):164705
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry.35474584 · Trepte, Kai, Voss, Johannes2022 · 12 citationsJournal of computational chemistry. 2022;43(16):1104-1112
Hubbard-corrected oxide formation enthalpies without adjustable parameters2201.11644v2 · Johannes Voss2022 · 10 citationsJ. Phys. Commun. 6 (2022) 035009
Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches.35071691 · Rodrigues, Gabriel L S, Diesen, Elias, Voss, Johannes et al.2026 · 2 citationsStructural dynamics (Melville, N.Y.). 2022;9(1):014101
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation.34406661 · Brown, Kristopher, Maimaiti, Yasheng, Trepte, Kai et al.2021 · 14 citationsJournal of computational chemistry. 2021;42(28):2004-2013
Ultrafast Adsorbate Excitation Probed with Subpicosecond-Resolution X-Ray Absorption Spectroscopy.34270277 · Diesen, Elias, Wang, Hsin-Yi, Schreck, Simon et al.2021 · 18 citationsPhysical review letters. 2021;127(1):016802
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111).31149824 · Smeets, Egidius W F, Voss, Johannes, Kroes, Geert-Jan2024 · 44 citationsThe journal of physical chemistry. A. 2019;123(25):5395-5406
High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors.31203184 · Muy, Sokseiha, Voss, Johannes, Schlem, Roman et al.2020 · 263 citationsiScience. 2019;16:270-282
Mechanisms of Two-Electron and Four-Electron Electrochemical Oxygen Reduction Reactions at Nitrogen-Doped Reduced Graphene Oxide10.26434/chemrxiv.8148623.v2 · Hyo Won Kim, Vanessa Jane Bukas, Hun Park et al.2019 · 290 citationsChemRxiv
Multi-ion Conduction in Li3OCl Glass Electrolytes.30995402 · Heenen, Hendrik H, Voss, Johannes, Scheurer, Christoph et al.2019 · 55 citationsThe journal of physical chemistry letters. 2019;10(9):2264-2269
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene.29296669 · Kirk, Charlotte, Chen, Leanne D, Siahrostami, Samira et al.2020 · 69 citationsACS central science. 2017;3(12):1286-1293
High-Pressure Single-Crystal Structures of 3D Lead-Halide Hybrid Perovskites and Pressure Effects on their Electronic and Optical Properties.27163050 · Jaffe, Adam, Lin, Yu, Beavers, Christine M et al.2016 · 449 citationsACS central science. 2016;2(4):201-9
Interfacial challenges in solid-state Li ion batteries.26551954 · Luntz, Alan C, Voss, Johannes, Reuter, Karsten2016 · 465 citationsThe journal of physical chemistry letters. 2015;6(22):4599-604
Thermionic current densities from first principles.23742494 · Voss, Johannes, Vojvodic, Aleksandra, Chou, Sharon H et al.2014 · 11 citationsThe Journal of chemical physics. 2013;138(20):204701
Formation and consequences of heavy d-electron quasiparticles in Sr3Ru2O71210.8382v1 · M. P. Allan, A. Tamai, E. Rozbicki et al.2012 · 25 citationsNew J. Phys. 15 (2013) 063029
An orbital-overlap model for minimal work functions of cesiated metal surfaces.23018485 · Chou, Sharon H, Voss, Johannes, Bargatin, Igor et al.2013 · 44 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2012;24(44):445007
Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.19586090 · Hummelshøj, J S, Landis, D D, Voss, J et al.2009 · 88 citationsThe Journal of chemical physics. 2009;131(1):014101
Structural stability and decomposition of Mg(BH(4))(2) isomorphs-an ab initio free energy study.21817204 · Voss, J, Hummelshøj, J S, Lodziana, Z et al.2012 · 80 citationsJournal of physics. Condensed matter : an Institute of Physics journal. 2009;21(1):012203
Gamma-point lattice free energy estimates from O1 force calculations.18532837 · Voss, Johannes, Vegge, Tejs2008 · 3 citationsThe Journal of chemical physics. 2008;128(18):184708
Electron spin relaxation in GaAs quantum dot systems - The role of the hyperfine interaction0712.2376v1 · Johannes Voss, Daniela Pfannkuche2007 · 0 citationsarXiv
Hydrogen dynamics in Na3AlH6: a combined density functional theory and quasielastic neutron scattering study.17388555 · Voss, J, Shi, Q, Jacobsen, H S et al.2007 · 40 citationsThe journal of physical chemistry. B. 2007;111(15):3886-92
Career total: at least 80 works. 32 are in this corpus.
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