Physical Chemistry, Chemical Physics

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  • 2022 | Journal Article | Research Paper | 
    ​ ​Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions​
    Hertl, N.; Kandratsenka, A. & Wodtke, A. M. ​ (2022) 
    Physical Chemistry Chemical Physics, 24(15) pp. 8738​-8748​.​ DOI: https://doi.org/10.1039/D2CP00087C 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper | 
    ​ ​Subtle hydrogen bonds: benchmarking with OH stretching fundamentals of vicinal diols in the gas phase​
    Hartwig, B. & Suhm, M. A. ​ (2021) 
    Physical Chemistry, Chemical Physics, 23(38) pp. 21623​-21640​.​ DOI: https://doi.org/10.1039/D1CP03367K 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper | 
    ​ ​Ion association in hydrothermal aqueous NaCl solutions: implications for the microscopic structure of supercritical water​
    Elbers, M.; Schmidt, C.; Sternemann, C.; Sahle, C. J.; Jahn, S.; Albers, C. & Sakrowski, R. et al.​ (2021) 
    Physical Chemistry, Chemical Physics, 23(27) pp. 14845​-14856​.​ DOI: https://doi.org/10.1039/D1CP01490K 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper | 
    ​ ​Isomeric effects in structure formation and dielectric dynamics of different octanols​
    Bolle, J.; Bierwirth, S. P.; Požar, M.; Perera, A.; Paulus, M.; Münzner, P. & Albers, C. et al.​ (2021) 
    Physical Chemistry, Chemical Physics, 23(42) pp. 24211​-24221​.​ DOI: https://doi.org/10.1039/D1CP02468J 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​XeOCS: relatively straightforward?​
    Kraus, P.; Obenchain, D. A. ; Herbers, S.; Wachsmuth, D.; Frank, I. & Grabow, J.-U.​ (2020) 
    Physical Chemistry, Chemical Physics, 22(10) pp. 5615​-5624​.​ DOI: https://doi.org/10.1039/d0cp00334d 
    ​Details  DOI  PMID  PMC 
  • 2020 | Journal Article | Research Paper
    ​ ​The puzzling hyper-fine structure and an accurate equilibrium geometry of succinic anhydride​
    Jahn, M. K.; Obenchain, D. A. ; Nair, K. P. R.; Grabow, J.-U.; Vogt, N.; Demaison, J. & Godfrey, P. D. et al.​ (2020) 
    Physical Chemistry, Chemical Physics, 22(9) pp. 5170​-5177​.​ DOI: https://doi.org/10.1039/C9CP06775B 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​First principles rates for surface chemistry employing exact transition state theory: application to recombinative desorption of hydrogen from Cu(111)​
    Galparsoro, O.; Kaufmann, S.; Auerbach, D. J.; Kandratsenka, A. & Wodtke, A. M. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(31) pp. 17532​-17539​.​ DOI: https://doi.org/10.1039/d0cp02858d 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper | 
    ​ ​An experimentally validated neural-network potential energy surface for H-atom on free-standing graphene in full dimensionality​
    Wille, S.; Jiang, H.; Bünermann, O.; Wodtke, A. M. ; Behler, J.   & Kandratsenka, A.​ (2020) 
    Physical Chemistry Chemical Physics, 22(45) pp. 26113​-26120​.​ DOI: https://doi.org/10.1039/d0cp03462b 
    ​Details  DOI 

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