Physical Chemistry, Chemical Physics

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  • 2020 | Journal Article | Erratum
    ​ ​Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry​
    Li, J.; Song, K. & Behler, J. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(47) pp. 27914​-27915​.​ DOI: https://doi.org/10.1039/d0cp90265a 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​On the separability of large-amplitude motions in anharmonic frequency calculations​
    Nejad, A. & Crittenden, D. L.​ (2020) 
    Physical Chemistry Chemical Physics, 22(36) pp. 20588​-20601​.​ DOI: https://doi.org/10.1039/d0cp03515g 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Understanding benzyl alcohol aggregation by chiral modification: the pairing step​
    Medel, R. & Suhm, M. A. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(44) pp. 25538​-25551​.​ DOI: https://doi.org/10.1039/d0cp04825a 
    ​Details  DOI 
  • 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
    ​ ​Phase separation in pore-spanning membranes induced by differences in surface adhesion​
    Sibold, J. ; Tewaag, V. E.; Vagedes, T.; Mey, I.   & Steinem, C. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(17) pp. 9308​-9315​.​ DOI: https://doi.org/10.1039/d0cp00335b 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​High-resolution resonance-enhanced multiphoton photoelectron circular dichroism​
    Kastner, A.; Koumarianou, G.; Glodic, P.; Samartzis, P. C.; Ladda, N.; Ranecky, S. T. & Ring, T. et al.​ (2020) 
    Physical Chemistry Chemical Physics, 22(14) pp. 7404​-7411​.​ DOI: https://doi.org/10.1039/d0cp00470g 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Shifting formic acid dimers into perspective: vibrational scrutiny in helium nanodroplets​
    Meyer, K. A. E. ; Davies, J. A. & Ellis, A. M.​ (2020) 
    Physical Chemistry Chemical Physics, 22(17) pp. 9637​-9646​.​ DOI: https://doi.org/10.1039/d0cp01060j 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Increasing the weights in the molecular work-out of cis - and trans -formic acid: extension of the vibrational database via deuteration​
    Nejad, A.; Suhm, M. A.   & Meyer, K. A. E. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(44) pp. 25492​-25501​.​ DOI: https://doi.org/10.1039/d0cp04451b 
    ​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
    ​ ​Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions​
    Shao, Y.; Hellström, M.; Yllö, A.; Mindemark, J.; Hermansson, K.; Behler, J.   & Zhang, C.​ (2020) 
    Physical Chemistry Chemical Physics, 22(19) pp. 10426​-10430​.​ DOI: https://doi.org/10.1039/c9cp06479f 
    ​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 
  • 2020 | Journal Article | 
    ​ ​Three-dimensional docking of alcohols to ketones: an experimental benchmark based on acetophenone solvation energy balances​
    Zimmermann, C.; Gottschalk, H. C. & Suhm, M. A. ​ (2020) 
    Physical Chemistry, Chemical Physics, 22(5) pp. 2870​-2877​.​ DOI: https://doi.org/10.1039/C9CP06128B 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​Accessing distributions of exchange and dipolar couplings in stiff molecular rulers with Cu( ii ) centres​
    Keller, K.; Ritsch, I.; Hintz, H.; Hülsmann, M.; Qi, M.; Breitgoff, F. D. & Klose, D. et al.​ (2020) 
    Physical Chemistry, Chemical Physics, 22(38) pp. 21707​-21730​.​ DOI: https://doi.org/10.1039/D0CP03105D 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​The reduced cohesion of homoconfigurational 1,2-diols​
    Hartwig, B.; Lange, M.; Poblotzki, A.; Medel, R.; Zehnacker, A. & Suhm, M. A. ​ (2020) 
    Physical Chemistry Chemical Physics, 22(3) pp. 1122​-1136​.​ DOI: https://doi.org/10.1039/c9cp04943f 
    ​Details  DOI 
  • 2020 | Journal Article | 
    ​ ​2-Methoxyethanol: harmonic tricks, anharmonic challenges and chirality-sensitive chain aggregation​
    Gawrilow, M. & Suhm, M. A. ​ (2020) 
    Physical Chemistry, Chemical Physics, 22(27) pp. 15303​-15311​.​ DOI: https://doi.org/10.1039/d0cp02488k 
    ​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 
  • 2021 | Journal Article
    ​ ​Competitive tetrel bond and hydrogen bond in benzaldehyde–CO 2 : characterization via rotational spectroscopy​
    Wang, H.; Wang, X.; Tian, X.; Cheng, W.; Zheng, Y.; Obenchain, D. A. & Xu, X. et al.​ (2021) 
    Physical Chemistry Chemical Physics, 23(45) pp. 25784​-25788​.​ DOI: https://doi.org/10.1039/D1CP03608D 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Shock wave and modelling study of the dissociation kinetics of C 2 F 5 I​
    Cobos, C. J.; Sölter, L.; Tellbach, E. & Troe, J. ​ (2021) 
    Physical Chemistry Chemical Physics, 23(7) pp. 4394​-4403​.​ DOI: https://doi.org/10.1039/d0cp06414a 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Spin density localization and accessibility of organic radicals affect liquid-state DNP efficiency​
    Levien, M.; Reinhard, M.; Hiller, M.; Tkach, I.; Bennati, M.   & Orlando, T.​ (2021) 
    Physical Chemistry Chemical Physics, 23(8) pp. 4480​-4485​.​ DOI: https://doi.org/10.1039/d0cp05796g 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Impurity-induced nematic–isotropic transition of liquid crystals​
    Jana, P. K.; Lam, J.; Mangal, R.; Alava, M. J.; Parveen, N. & Laurson, L.​ (2021) 
    Physical Chemistry Chemical Physics, 23(14) pp. 8825​-8835​.​ DOI: https://doi.org/10.1039/D0CP06577C 
    ​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 | 
    ​ ​Predicting OH stretching fundamental wavenumbers of alcohols for conformational assignment: different correction patterns for density functional and wave-function-based methods​
    Medel, R. & Suhm, M. A. ​ (2021) 
    Physical Chemistry Chemical Physics, 23(9) pp. 5629​-5643​.​ DOI: https://doi.org/10.1039/D1CP00342A 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Exotic nuclear spin behavior in dendritic macromolecules​
    Saul, P.; Yang, S.; Mamone, S.; Opazo, F.; Meyer, A.; Rizzoli, S. O.   & Glöggler, S.​ (2021) 
    Physical Chemistry Chemical Physics, 23(46) pp. 26349​-26355​.​ DOI: https://doi.org/10.1039/D1CP04483D 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Understanding dispersion interactions in molecular chemistry​
    Janek, J.; Schreiner, P. R. & Suhm, M. A.​ (2021) 
    Physical Chemistry Chemical Physics, 23(15) pp. 8960​-8961​.​ DOI: https://doi.org/10.1039/D0CP90285C 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​CC-stretched formic acid: isomerisation, dimerisation, and carboxylic acid complexation​
    Meyer, K. A. E. & Nejad, A.​ (2021) 
    Physical Chemistry Chemical Physics, 23(32) pp. 17208​-17223​.​ DOI: https://doi.org/10.1039/D1CP02700J 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds​
    Medel, R.​ (2021) 
    Physical Chemistry Chemical Physics, 23(32) pp. 17591​-17605​.​ DOI: https://doi.org/10.1039/D1CP02115J 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Alkali metal adsorption on metal surfaces: new insights from new tools​
    Raghavan, A.; Slocombe, L.; Spreinat, A.; Ward, D. J.; Allison, W.; Ellis, J. & Jardine, A. P. et al.​ (2021) 
    Physical Chemistry Chemical Physics, 23(13) pp. 7822​-7829​.​ DOI: https://doi.org/10.1039/D0CP05365A 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters​
    Becker, D.; Dierking, C. W.; Suchan, J.; Zurheide, F.; Lengyel, J.; Fárník, M. & Slavíček, P. et al.​ (2021) 
    Physical Chemistry Chemical Physics, 23(13) pp. 7682​-7695​.​ DOI: https://doi.org/10.1039/D0CP05390B 
    ​Details  DOI 
  • 2021 | Journal Article | 
    ​ ​Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol​
    Medel, R.; Camiruaga, A.; Saragi, R. T.; Pinacho, P.; Pérez, C.; Schnell, M. & Lesarri, A. et al.​ (2021) 
    Physical Chemistry Chemical Physics, 23(41) pp. 23610​-23624​.​ DOI: https://doi.org/10.1039/D1CP03508H 
    ​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 
  • 2021 | Journal Article | 
    ​ ​Shock wave and modelling study of the unimolecular dissociation of Si(CH 3 ) 2 F 2 : an access to spectroscopic and kinetic properties of SiF 2​
    Cobos, C. J.; Sölter, L.; Tellbach, E. & Troe, J.​ (2021) 
    Physical Chemistry Chemical Physics, 23(39) pp. 22437​-22442​.​ DOI: https://doi.org/10.1039/D1CP03298D 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Dispersion forces in chirality recognition – a density functional and wave function theory study of diols​
    Aniban, X.; Hartwig, B.; Wuttke, A. & Mata, R. A.​ (2021) 
    Physical Chemistry Chemical Physics, 23(21) pp. 12093​-12104​.​ DOI: https://doi.org/10.1039/D1CP01225H 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​2,2,3,3,3-Pentafluoro-1-propanol and its dimer: structural diversity, conformational conversion, and tunnelling motion​
    Wu, B.; Seifert, N. A.; Insausti, A.; Ma, J.; Oswald, S.; Jäger, W. & Xu, Y.​ (2022) 
    Physical Chemistry Chemical Physics, 24(24) pp. 14975​-14984​.​ DOI: https://doi.org/10.1039/D2CP01895K 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​The many forms of alpha-methoxy phenylacetic acid in the gas phase: flexibility, internal dynamics, and their intramolecular interactions​
    Singh, H.; Pinacho, P.; Obenchain, D. A.; Quesada-Moreno, M. M. & Schnell, M.​ (2022) 
    Physical Chemistry Chemical Physics, 24(44) pp. 27312​-27320​.​ DOI: https://doi.org/10.1039/D2CP03962A 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Cu 2+ -Induced self-assembly and amyloid formation of a cyclic d , l -α-peptide: structure and function​
    Klose, D.; Vemulapalli, S. P. B.; Richman, M.; Rudnick, S.; Aisha, V.; Abayev, M. & Chemerovski, M. et al.​ (2022) 
    Physical Chemistry Chemical Physics, 24(11) pp. 6699​-6715​.​ DOI: https://doi.org/10.1039/D1CP05415E 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​The L–G phase transition in binary Cu–Zr metallic liquids​
    An, Q.; Johnson, W. L.; Samwer, K.; Corona, S. L.; Shen, Y. & Goddard, W. A.​ (2022) 
    Physical Chemistry Chemical Physics, 24(1) pp. 497​-506​.​ DOI: https://doi.org/10.1039/D1CP04157F 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter​
    Zhang, Y.; Box, C. L.; Schäfer, T.; Kandratsenka, A.; Wodtke, A. M. ; Maurer, R. J. & Jiang, B.​ (2022) 
    Physical Chemistry Chemical Physics, 24(33) pp. 19753​-19760​.​ DOI: https://doi.org/10.1039/D2CP03312G 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Coupled proton vibrations between two weak acids: the hinge complex between formic acid and trifluoroethanol​
    Schweer, S. M.; Nejad, A. & Suhm, M. A.​ (2022) 
    Physical Chemistry Chemical Physics, 24(43) pp. 26449​-26457​.​ DOI: https://doi.org/10.1039/D2CP04176F 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Dynamical component exchange in a model phase separating system: an NMR-based approach​
    Pantoja, C. F.; Zweckstetter, M. & Rezaei-Ghaleh, N.​ (2022) 
    Physical Chemistry Chemical Physics, 24(10) pp. 6169​-6175​.​ DOI: https://doi.org/10.1039/D2CP00042C 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Detecting chirality in mixtures using nanosecond photoelectron circular dichroism​
    Ranecky, S. T.; Park, G. B.; Samartzis, P. C.; Giannakidis, I. C.; Schwarzer, D.; Senftleben, A. & Baumert, T. et al.​ (2022) 
    Physical Chemistry Chemical Physics, 24(5) pp. 2758​-2761​.​ DOI: https://doi.org/10.1039/D1CP05468F 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Rotational analysis of naphthol-aromatic ring complexes stabilized by electrostatic and dispersion interactions​
    Quesada-Moreno, M. M.; Schnell, M. & Obenchain, D. A.​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D1CP04337D 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules​
    Ligorio, R. F.; Rodrigues, J. L.; Zuev, A.; Dos Santos, L. H. R. & Krawczuk, A.​ (2022) 
    Physical Chemistry Chemical Physics, 24(48) pp. 29495​-29504​.​ DOI: https://doi.org/10.1039/D2CP04052B 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Sniffing out camphor: the fine balance between hydrogen bonding and London dispersion in the chirality recognition with α-fenchol​
    Quesada-Moreno, M. M.; Fatima, M.; Medel, R.; Pérez, C. & Schnell, M.​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D2CP00308B 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Setting up the HyDRA blind challenge for the microhydration of organic molecules​
    Fischer, T. L.; Bödecker, M.; Zehnacker-Rentien, A.; Mata, R. A.   & Suhm, M. A. ​ (2022) 
    Physical Chemistry, Chemical Physics, 24(19) pp. 11442​-11454​.​ DOI: https://doi.org/10.1039/D2CP01119K 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Real-time monitoring of aerosol particle formation from sulfuric acid vapor at elevated concentrations and temperatures​
    Becker, D.; Heitland, J.; Carlsson, P. T. M.; Elm, J.; Olenius, T.; Tödter, S. & Kharrazizadeh, A. et al.​ (2022) 
    Physical Chemistry Chemical Physics, 24(8) pp. 5001​-5013​.​ DOI: https://doi.org/10.1039/D1CP04580F 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark​
    Shanavas Rasheeda, D.; Martín Santa Daría, A.; Schröder, B.; Mátyus, E. & Behler, J.​ (2022) 
    Physical Chemistry Chemical Physics, 24(48) pp. 29381​-29392​.​ DOI: https://doi.org/10.1039/D2CP03893E 
    ​Details  DOI 
  • 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 
  • 2022 | Journal Article | 
    ​ ​A semiempirical potential for alkali halide diatoms with damped interactions I. Rittner potential​
    Sheng, X.; Tang, K. T. & Toennies, J. P. ​ (2022) 
    Physical Chemistry Chemical Physics, 24(40) pp. 24823​-24833​.​ DOI: https://doi.org/10.1039/D2CP03405K 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Velocity map images of desorbing oxygen from sub-surface states of Rh(111)​
    Dorst, A. C. ; Güthoff, F.; Schauermann, D.; Wodtke, A. M. ; Killelea, D. R. & Schäfer, T.​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D2CP03369K 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​New trends and challenges in surface phenomena, carbon nanostructures and helium droplets – Festschrift for Giorgio Benedek​
    Bernasconi, M.; Muiño, R. D.; Echenique, P. M.; Manson, J. R.; Miret-Artés, S. & Toennies, J. P. ​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D2CP90196J 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Giorgio Benedek: an extraordinary scientist and cultured gentleman​
    Bernasconi, M.; Díez Muiño, R.; Echenique, P. M.; Manson, J. R.; Miret-Artés, S. & Toennies, J. P. ​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D2CP90197H 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.​
    Martin-Barrios, R.; Hertl, N.; Galparsoro, O.; Kandratsenka, A.; Wodtke, A. M.   & Larrégaray, P.​ (2022) 
    Physical Chemistry Chemical Physics,.​ DOI: https://doi.org/10.1039/D2CP01850K 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​The Kinetic Energy of PAH Dication and Trication Dissociation Determined by Recoil-Frame Covariance Map Imaging​
    Lee, J. W. L.; Tikhonov, D. S.; Allum, F.; Boll, R.; Chopra, P.; Erk, B. & Gruet, S. et al.​ (2022) 
    Physical Chemistry, Chemical Physics, 24(38) pp. 23096​-23105​.​ DOI: https://doi.org/10.1039/D2CP02252D 
    ​Details  DOI 

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