Peter Kraus

Affiliations: 
2012-2016 Mechanical Engineering Imperial College London, London, England, United Kingdom 
 2016-2018 Physical Chemistry Leibniz Universität Hannover 
Area:
computational chemistry, catalysis
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"Peter Kraus"
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Foppa L, Ghiringhelli LM, Girgsdies F, et al. (2021) Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. Mrs Bulletin. 46: 1016-1026
Smith DGA, Lolinco AT, Glick ZL, et al. (2021) Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. The Journal of Chemical Physics. 155: 204801
Kraus P. (2021) Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals. Journal of Chemical Theory and Computation
McNaughton D, Wachsmuth D, Kraus P, et al. (2021) Determination of the "Privileged Structure" of 8-Hydroxyquinoline. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Anand M, Baletto F, Bugaev A, et al. (2021) Theory: general discussion. Faraday Discussions
Raiteri P, Kraus P, Gale JD. (2020) Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface. The Journal of Chemical Physics. 153: 164714
Kraus P. (2020) Basis Set Extrapolations for Density Functional Theory. Journal of Chemical Theory and Computation
Smith DGA, Burns LA, Simmonett AC, et al. (2020) Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108
Kraus P, Obenchain DA, Herbers S, et al. (2020) XeOCS: relatively straightforward? Physical Chemistry Chemical Physics : Pccp
Herbers S, Kraus P, Grabow JU. (2019) Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations. The Journal of Chemical Physics. 150: 144308
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