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 |
0.513 |
|
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 |
0.426 |
|
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 |
0.292 |
|
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 |
0.377 |
|
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 |
0.401 |
|
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 |
0.216 |
|
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 |
0.367 |
|
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 |
0.339 |
|
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 |
0.705 |
|
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 |
0.465 |
|
2019 |
Kraus P, Frank I. Validating additive correction schemes against gradient‐based extrapolations International Journal of Quantum Chemistry. 119. DOI: 10.1002/Qua.25953 |
0.679 |
|
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 |
0.695 |
|
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 |
0.714 |
|
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 |
0.735 |
|
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 |
0.722 |
|
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 |
0.724 |
|
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 |
0.488 |
|
2018 |
Frank I, Kraus P. The tardy dance of molecular orbitals International Journal of Quantum Chemistry. 118: e25718. DOI: 10.1002/Qua.25718 |
0.69 |
|
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 |
0.726 |
|
Show low-probability matches. |