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Peter Kraus - Publications

Affiliations: 
2012-2016 Mechanical Engineering Imperial College London, London, England, United Kingdom 
 2016-2018 Physical Chemistry Leibniz Universität Hannover, Hannover, Lower Saxony, Germany 
Area:
computational chemistry, catalysis
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21 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Bernasconi F, Senocrate A, Kraus P, Battaglia C. Enhancing C product selectivity in electrochemical CO reduction by controlling the microstructure of gas diffusion electrodes. Ees Catalysis. 1: 1009-1016. PMID 38013788 DOI: 10.1039/d3ey00140g  0.62
2023 Kraus P, Raiteri P, Gale JD. Computational workflows for perovskites: case study for lanthanide manganites. Physical Chemistry Chemical Physics : Pccp. PMID 37194375 DOI: 10.1039/d3cp00041a  0.516
2021 Foppa L, Ghiringhelli LM, Girgsdies F, Hashagen M, Kube P, Hävecker M, Carey SJ, Tarasov A, Kraus P, Rosowski F, Schlögl R, Trunschke A, Scheffler M. Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. Mrs Bulletin. 46: 1016-1026. PMID 35221466 DOI: 10.1557/s43577-021-00165-6  0.425
2021 Smith DGA, Lolinco AT, Glick ZL, Lee J, Alenaizan A, Barnes TA, Borca CH, Di Remigio R, Dotson DL, Ehlert S, Heide AG, Herbst MF, Hermann J, Hicks CB, Horton JT, ... ... Kraus P, et al. 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. PMID 34852489 DOI: 10.1063/5.0059356  0.301
2021 Kraus P. Extrapolating DFT Toward the Complete Basis Set Limit: Lessons from the PBE Family of Functionals. Journal of Chemical Theory and Computation. PMID 34351738 DOI: 10.1021/acs.jctc.1c00542  0.379
2021 McNaughton D, Wachsmuth D, Kraus P, Herbers S, Wang J, Grabow JU. Determination of the "Privileged Structure" of 8-Hydroxyquinoline. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34132015 DOI: 10.1002/cphc.202100384  0.398
2021 Anand M, Baletto F, Bugaev A, Catlow R, Claeys M, Conway M, Davidson M, Davies P, de Leeuw N, Eremin D, Fischer N, Hargreaves J, Hutchings G, Iyer J, Jain D, ... ... Kraus P, et al. Theory: general discussion. Faraday Discussions. PMID 34008631 DOI: 10.1039/d1fd90030g  0.226
2020 Raiteri P, Kraus P, Gale JD. Molecular dynamics simulations of liquid-liquid interfaces in an electric field: The water-1,2-dichloroethane interface. The Journal of Chemical Physics. 153: 164714. PMID 33138425 DOI: 10.1063/5.0027876  0.47
2020 Kraus P. Basis Set Extrapolations for Density Functional Theory. Journal of Chemical Theory and Computation. PMID 32790303 DOI: 10.1021/acs.jctc.0c00684  0.374
2020 Smith DGA, Burns LA, Simmonett AC, Parrish RM, Schieber MC, Galvelis R, Kraus P, Kruse H, Di Remigio R, Alenaizan A, James AM, Lehtola S, Misiewicz JP, Scheurer M, Shaw RA, et al. Psi4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics. 152: 184108. PMID 32414239 DOI: 10.1063/5.0006002  0.597
2020 Kraus P, Obenchain DA, Herbers S, Wachsmuth D, Frank I, Grabow JU. XeOCS: relatively straightforward? Physical Chemistry Chemical Physics : Pccp. PMID 32101224 DOI: 10.1039/D0Cp00334D  0.708
2019 Herbers S, Kraus P, Grabow JU. Accurate equilibrium structures of methyl methacrylate and methacrylic acid by microwave spectroscopy and dispersion corrected calculations. The Journal of Chemical Physics. 150: 144308. PMID 30981226 DOI: 10.1063/1.5091693  0.463
2019 Kraus P, Frank I. Validating additive correction schemes against gradient‐based extrapolations International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25953  0.68
2018 Herbers S, Obenchain DA, Kraus P, Wachsmuth D, Grabow JU. Blurring out hydrogen: The dynamical structure of teflic acid. The Journal of Chemical Physics. 148: 194307. PMID 30307200 DOI: 10.1063/1.5027487  0.693
2018 Obenchain DA, Spada L, Alessandrini S, Rampino S, Herbers S, Tasinato N, Mendolicchio M, Kraus P, Gauss J, Puzzarini C, Grabow JU, Barone V. On the way to the Sulfur-Sulfur bridge: accurate structural and energetic charac-terization of a homo chalcogen inter-molecular bond. Angewandte Chemie (International Ed. in English). PMID 30303600 DOI: 10.1002/Anie.201810637  0.712
2018 Kraus P, Frank I. Density Functional Theory for Microwave Spectroscopy of Non-Covalent Complexes: A Benchmark Study. The Journal of Physical Chemistry. A. PMID 29750513 DOI: 10.1021/Acs.Jpca.8B03345  0.738
2018 Kraus P, Frank I. Constrained chemical dynamics of CO dissociation/hydrogenation on Rh surfaces. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29464790 DOI: 10.1002/Chem.201705867  0.723
2018 Kraus P, Obenchain DA, Frank I. Benchmark-Quality Semi-Experimental Structural Parameters of Van Der Waals Complexes. The Journal of Physical Chemistry. A. PMID 29301068 DOI: 10.1021/Acs.Jpca.7B10797  0.727
2018 Kraus P, Obenchain DA, Frank I. Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes Journal of Physical Chemistry A. 122: 1077-1087. PMID 29301068 DOI: 10.1021/acs.jpca.7b10797  0.487
2018 Frank I, Kraus P. The tardy dance of molecular orbitals International Journal of Quantum Chemistry. 118: e25718. DOI: 10.1002/Qua.25718  0.691
2017 Kraus P, Frank I. On the dynamics of H2 adsorption on the Pt(111) surface International Journal of Quantum Chemistry. 117: e25407. DOI: 10.1002/Qua.25407  0.727
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