Physical chemistry chemical physics : PCCP, 1463-9084

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  1. 2021
  2. Time dependent reduced density matrix functional theory at strong correlation: Insights from a two-site Anderson impurity model

    Stefano Di Sabatino, Claudio Verdozzi & Pina Romaniello, 2021 Aug 21, In: Physical Chemistry Chemical Physics. 23, 31, p. 16730-16738 9 p.

    Research output: Contribution to journalArticle

  3. Breaking inversion symmetry by protonation: Experimental and theoretical NEXAFS study of the diazynium ion, N2H+

    Rafael C. Couto, Weijie Hua, Rebecka Lindblad, Ludvig Kjellsson, Stacey L. Sorensen, Markus Kubin, Christine Bülow, Martin Timm, Vicente Zamudio-Bayer, Bernd Von Issendorff, Johan Söderström, J. Tobias Lau, Jan Erik Rubensson, Hans Ågren & Vincenzo Carravetta, 2021 Aug, In: Physical Chemistry Chemical Physics. 23, 32, p. 17166-17176 11 p.

    Research output: Contribution to journalArticle

  4. Structure and dynamics of highly concentrated LiTFSI/acetonitrile electrolytes

    Filippa Lundin, Luis Aguilera, Henriette Wase Hansen, Sebastian Lages, Ana Labrador, Kristine Niss, Bernhard Frick & Aleksandar Matic, 2021 Jul 7, In: Physical Chemistry Chemical Physics. 23, 25, p. 13819-13826 8 p.

    Research output: Contribution to journalArticle

  5. Electronic structure of the [Ni(Salen)] complex studied by core-level spectroscopies

    Gleb I. Svirskiy, Alexander V. Generalov, Nikolay A. Vinogradov, Xenia O. Brykalova, Anatoly V. Vereshchagin, Oleg V. Levin, Andrey G. Lyalin, Alexei B. Preobrajenski & Alexander S. Vinogradov, 2021 May 14, In: Physical Chemistry Chemical Physics. 23, 18, p. 11015-11027 13 p.

    Research output: Contribution to journalArticle

  6. Design of robust 2,2′-bipyridine ligand linkers for the stable immobilization of molecular catalysts on silicon(111) surfaces

    Samantha Johnson, James D. Blakemore, Bruce S. Brunschwig, Nathan S. Lewis, Harry B. Gray, William A., III Goddard & Petter Persson, 2021 Apr 28, In: Physical Chemistry Chemical Physics. 23, 16, p. 9921-9929 9 p.

    Research output: Contribution to journalArticle

  7. Low temperature aging in a molecular glass: The case of: Cis -methyl formate

    Andrew Cassidy, Mads R.V. Jørgensen, Artur Glavic, Valeria Lauter, Oksana Plekan & David Field, 2021, In: Physical Chemistry Chemical Physics. 23, 29, p. 15719-15726 8 p.

    Research output: Contribution to journalArticle

  8. 2020
  9. In situ studies of the cathodic stability of single-crystalline IrO2(110) ultrathin films supported on RuO2(110)/Ru(0001) in an acidic environment

    Tim Weber, Marcel J.S. Abb, Jonas Evertsson, Martina Sandroni, Jakub Drnec, Vedran Vonk, Andreas Stierle, Edvin Lundgren & Herbert Over, 2020 Oct 28, In: Physical Chemistry Chemical Physics. 22, 40, p. 22956-22962 7 p.

    Research output: Contribution to journalArticle

  10. Multi-particle momentum correlations extracted using covariance methods on multiple-ionization of diiodomethane molecules by soft-X-ray free-electron laser pulses

    Daehyun You, Hironobu Fukuzawa, Yu Luo, Shu Saito, Marta Berholts, Thomas Gaumnitz, Marko Huttula, Per Johnsson, Naoki Kishimoto, Hanna Myllynen, Ahmad Nemer, Akinobu Niozu, Minna Patanen, Eetu Pelimanni, Tsukasa Takanashi, Shin-Ichi Wada, Naomichi Yokono, Shigeki Owada, Kensuke Tono, Makina Yabashi & 3 others, Kiyonobu Nagaya, Edwin Kukk & Kiyoshi Ueda, 2020 Feb 7, In: Physical chemistry chemical physics : PCCP. 22, 5, p. 2648-2659 12 p.

    Research output: Contribution to journalArticle

  11. Evolution of the structure and dynamics of bovine serum albumin induced by thermal denaturation

    Olga Matsarskaia, Lena Bühl, Christian Beck, Marco Grimaldo, Ralf Schweins, Fajun Zhang, Tilo Seydel, Frank Schreiber & Felix Roosen-Runge, 2020, In: Physical chemistry chemical physics : PCCP. 22, 33, p. 18507-18517 11 p.

    Research output: Contribution to journalArticle

  12. Grand canonical simulations of ions between charged conducting surfaces using exact 3D Ewald summations

    Samuel Stenberg, Björn Stenqvist, Cliff Woodward & Jan Forsman, 2020, In: Physical chemistry chemical physics : PCCP. 22, 24, p. 13659-13665 7 p.

    Research output: Contribution to journalArticle

  13. Highly efficient energy transfer from a water soluble zinc silver indium sulphide quantum dot to organic J-aggregates

    Naupada Preeyanka, Himani Dey, Sudipta Seth, Abdur Rahaman & Moloy Sarkar, 2020, In: Physical Chemistry Chemical Physics. 22, 22, p. 12772-12784 13 p.

    Research output: Contribution to journalArticle

  14. More than protection: The function of TiO2interlayers in hematite functionalized Si photoanodes

    Anurag Kawde, Alagappan Annamalai, Anita Sellstedt, Jens Uhlig, Thomas Wågberg, Pieter Glatzel & Johannes Messinger, 2020, In: Physical Chemistry Chemical Physics. 22, 48, p. 28459-28467 9 p.

    Research output: Contribution to journalArticle

  15. The carbon and oxygen K-edge NEXAFS spectra of CO+

    Rafael C. Couto, Ludvig Kjellsson, Hans Ågren, Vincenzo Carravetta, Stacey L. Sorensen, Markus Kubin, Christine Bülow, Martin Timm, Vicente Zamudio-Bayer, Bernd Von Issendorff, J. Tobias Lau, Johan Söderström, Jan Erik Rubensson & Rebecka Lindblad, 2020, In: Physical Chemistry Chemical Physics. 22, 28, p. 16215-16223 9 p.

    Research output: Contribution to journalArticle

  16. Tube to ribbon transition in a self-assembling model peptide system

    Axel Rüter, Stefan Kuczera, Joakim Stenhammar, Thomas Zinn, Theyencheri Narayanan & Ulf Olsson, 2020, In: Physical chemistry chemical physics : PCCP. 22, 33, p. 18320-18327

    Research output: Contribution to journalArticle

  17. 2019
  18. Fission of charged nano-hydrated ammonia clusters-microscopic insights into the nucleation processes

    Bart Oostenrijk, Darío Barreiro, Noelle Walsh, Anna Sankari, Erik P. Månsson, Sylvain Maclot, Stacey L. Sorensen, Sergio Díaz-Tendero & Mathieu Gisselbrecht, 2019 Dec 14, In: Physical Chemistry Chemical Physics. 21, 46, p. 25749-25762 14 p.

    Research output: Contribution to journalArticle

  19. Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces

    Johannes Fiedler, Drew F. Parsons, Friedrich Anton Burger, Priyadarshini Thiyam, Michael Walter, I. Brevik, Clas Persson, Stefan Yoshi Buhmann & Mathias Boström, 2019 Oct 14, In: Physical chemistry chemical physics : PCCP. 21, 38, p. 21296-21304 9 p.

    Research output: Contribution to journalArticle

  20. Adsorption, surface relaxation and electrolyte structure at Pt(111) electrodes in non-aqueous and aqueous acetonitrile electrolytes

    Gary S. Harlow, Iain M. Aldous, Paul Thompson, Yvonne Gründer, Laurence J. Hardwick & Christopher A. Lucas, 2019, In: Physical Chemistry Chemical Physics. 21, 17, p. 8654-8662 9 p.

    Research output: Contribution to journalArticle

  21. Are crystallographic: B-factors suitable for calculating protein conformational entropy?

    Octav Caldararu, Rohit Kumar, Esko Oksanen, Derek T. Logan & Ulf Ryde, 2019, In: Physical Chemistry Chemical Physics. 21, 33, p. 18149-18160 12 p.

    Research output: Contribution to journalArticle

  22. Bayesian determination of the effect of a deep eutectic solvent on the structure of lipid monolayers

    Andrew R. McCluskey, Adrian Sanchez-Fernandez, Karen J. Edler, Stephen C. Parker, Andrew J. Jackson, Richard A. Campbell & Thomas Arnold, 2019, In: Physical Chemistry Chemical Physics. 21, 11, p. 6133-6141 9 p.

    Research output: Contribution to journalArticle

  23. Block copolymers as bile salt sequestrants: Intriguing structures formed in a mixture of an oppositely charged amphiphilic block copolymer and bile salt

    Karin Schillén, Luciano Galantini, Guanqun Du, Alessandra Del Giudice, Viveka Alfredsson, Anna M. Carnerup, Nicolae V. Pavel, Giancarlo Masci & Bo Nyström, 2019, In: Physical Chemistry Chemical Physics. 21, 23, p. 12518-12529 12 p.

    Research output: Contribution to journalArticle

  24. Experimental and theoretical 2p core-level spectra of size-selected gas-phase aluminum and silicon cluster cations: Chemical shifts, geometric structure, and coordination-dependent screening

    Michael Walter, Marlene Vogel, Vicente Zamudio-Bayer, Rebecka Lindblad, Thomas Reichenbach, Konstantin Hirsch, Andreas Langenberg, Jochen Rittmann, Alexander Kulesza, Roland Mitrić, Michael Moseler, Thomas Möller, Bernd Von Issendorff & J. Tobias Lau, 2019, In: Physical Chemistry Chemical Physics. 21, 12, p. 6651-6661 11 p.

    Research output: Contribution to journalArticle

  25. Extremely large differences in DFT energies for nitrogenase models

    Lili Cao & Ulf Ryde, 2019, In: Physical Chemistry Chemical Physics. 21, 5, p. 2480-2488 9 p.

    Research output: Contribution to journalArticle

  26. Influence of polar co-solutes and salt on the hydration of lipid membranes

    Amanuel Wolde-Kidan, Quoc Dat Pham, Alexander Schlaich, Philip Loche, Emma Sparr, Roland R. Netz & Emanuel Schneck, 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 16989-17000 12 p.

    Research output: Contribution to journalArticle

  27. Molecular insight into carboxylic acid-alkali metal cations interactions: Reversed affinities and ion-pair formation revealed by non-linear optics and simulations

    Adrien Sthoer, Jana Hladílková, Mikael Lund & Eric Tyrode, 2019, In: Physical Chemistry Chemical Physics. 21, 21, p. 11329-11344 16 p.

    Research output: Contribution to journalArticle

  28. On short-ranged pair-potentials for long-range electrostatics

    Björn Stenqvist & Mikael Lund, 2019, In: Physical Chemistry Chemical Physics. 21, 44, p. 24787-24792 6 p.

    Research output: Contribution to journalArticle

  29. Stability and behaviour in aqueous solutions of the anionic cubic silsesquioxane substituted with tetramethylammonium

    Emelie J. Nilsson, Marina Huber, Göran Carlström, Olle Söderman, Daniel T. Bowron, Karen J. Edler & Viveka Alfredsson, 2019, In: Physical Chemistry Chemical Physics. 21, 12, p. 6732-6742 11 p.

    Research output: Contribution to journalArticle

  30. Tin-oxide nanoparticles deposited from a beam: what happens to the composition?

    M. Tchaplyguine, C. Wright, A. Shavorskiy, S. Zhu, M. H. Mikkelä, C. Zhang, O. Björneholm, E. Mårsell, A. Mikkelsen, S. Sorensen, C. J.D. Hetherington & L. R. Wallenberg, 2019, In: Physical chemistry chemical physics : PCCP. 21, 11, p. 6287-6295 9 p.

    Research output: Contribution to journalArticle

  31. Visualizing the coordination-spheres of photoexcited transition metal complexes with ultrafast hard X-rays

    D. Khakhulin, L. M. Lawson Daku, D. Leshchev, G. E. Newby, M. Jarenmark, C. Bressler, M. Wulff & S. E. Canton, 2019, In: Physical Chemistry Chemical Physics. 21, 18, p. 9277-9284 8 p.

    Research output: Contribution to journalArticle

  32. 2018
  33. Effect of amino group protonation on the carboxyl group in aqueous glycine observed by O 1s X-ray emission spectroscopy

    Yuka Horikawa, Takashi Tokushima, O Takahashi, Yoshihisa Harada, A Hiraya & S Shin, 2018 Sep 19, In: Physical chemistry chemical physics : PCCP. 20, 36, p. 23214-23221 8 p.

    Research output: Contribution to journalArticle

  34. Bayesian analysis of single-particle tracking data using the nested-sampling algorithm: maximum-likelihood model selection applied to stochastic-diffusivity data

    Samudrajit Thapa, Michael A. Lomholt, Jens Krog, Andrey G. Cherstvy & Ralf Metzler, 2018 Sep 11, In: Physical Chemistry Chemical Physics. 20, 46, p. 29018-29037

    Research output: Contribution to journalArticle

  35. Evaporation, diffusion and self-assembly at drying interfaces

    K. Roger, E. Sparr & H. Wennerström, 2018 Jan 1, In: Physical Chemistry Chemical Physics. 20, 15, p. 10430-10438 9 p.

    Research output: Contribution to journalArticle

  36. Hydrogen bonds of the imidazolium rings of ionic liquids with DMSO studied by NMR, soft X-ray spectroscopy, and SANS

    Toshiyuki Takamuku, Takumi Tokuda, Takahiro Uchida, Kazuya Sonoda, Bogdan A. Marekha, Abdenacer Idrissi, Osamu Takahashi, Yuka Horikawa, Junya Matsumura, Takashi Tokushima, Hiroyuki Sakurai, Masahiro Kawano, Koichiro Sadakane & Hiroki Iwase, 2018 Jan 1, In: Physical Chemistry Chemical Physics. 20, 18, p. 12858-12869 12 p.

    Research output: Contribution to journalArticle

  37. Shifted equilibria of organic acids and bases in the aqueous surface region

    Josephina Werner, Ingmar Persson, Olle Björneholm, Delphine Kawecki, Clara Magdalena Saak, Marie Madeleine Walz, Victor Ekholm, Isaak Unger, Corina Valtl, Carl Caleman, Gunnar Öhrwall & Nønne L. Prisle, 2018 Jan 1, In: Physical Chemistry Chemical Physics. 20, 36, p. 23281-23293 13 p.

    Research output: Contribution to journalArticle

  38. TEMPO-oxidised cellulose nanofibrils; Probing the mechanisms of gelation: Via small angle X-ray scattering

    Julien Schmitt, Vincenzo Calabrese, Marcelo A. Da Silva, Saskia Lindhoud, Viveka Alfredsson, Janet L. Scott & Karen J. Edler, 2018 Jan 1, In: Physical Chemistry Chemical Physics. 20, 23, p. 16012-16020 9 p.

    Research output: Contribution to journalArticle

  39. Counterion binding alters surfactant self-assembly in deep eutectic solvents

    A. Sanchez-fernandez, O. S. Hammond, K. J. Edler, T. Arnold, J. Doutch, R. M. Dalgliesh, P. Li, K. Ma & A. J. Jackson, 2018, In: Physical Chemistry Chemical Physics. 20, 20, p. 13952-13961

    Research output: Contribution to journalArticle

  40. Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

    Geng Dong, Ulf Ryde, Hans Jørgen Aa Jensen & Erik D. Hedegård, 2018, In: Physical Chemistry Chemical Physics. 20, 2, p. 794-801 8 p.

    Research output: Contribution to journalArticle

  41. Light and oxygen induce chain scission of conjugated polymers in solution

    Boris Louis, Stéphane Caubergh, Per Olof Larsson, Yuxi Tian & Ivan G. Scheblykin, 2018, In: Physical Chemistry Chemical Physics. 20, 3, p. 1829-1837 9 p.

    Research output: Contribution to journalArticle

  42. Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN)4]2-

    Kasper S. Kjær, Kristjan Kunnus, Tobias C.B. Harlang, Tim B. Van Driel, Kathryn Ledbetter, Robert W. Hartsock, Marco E. Reinhard, Sergey Koroidov, Lin Li, Mads G. Laursen, Elisa Biasin, Frederik B. Hansen, Peter Vester, Morten Christensen, Kristoffer Haldrup, Martin M. Nielsen, Pavel Chabera, Yizhu Liu, Hideyuki Tatsuno, Cornelia Timm & 17 others, Jens Uhlig, Villy Sundstöm, Zoltán Németh, Dorottya Sárosiné Szemes, Éva Bajnóczi, György Vankó, Roberto Alonso-Mori, James M. Glownia, Silke Nelson, Marcin Sikorski, Dimosthenis Sokaras, Henrik T. Lemke, Sophie E. Canton, Kenneth Wärnmark, Petter Persson, Amy A. Cordones & Kelly J. Gaffney, 2018, In: Physical Chemistry Chemical Physics. 20, 6, p. 4238-4249 12 p.

    Research output: Contribution to journalArticle

  43. Thermal reduction of ceria nanostructures on rhodium(111) and re-oxidation by CO2

    Andreas Schaefer, Benjamin Hagman, Jan Höcker, Uta Hejral, Jan Ingo Flege & Johan Gustafson, 2018, In: Physical Chemistry Chemical Physics. 20, 29, p. 19447-19457 11 p.

    Research output: Contribution to journalArticle

  44. The role of charge and proton transfer in fragmentation of hydrogen-bonded nanosystems: The breakup of ammonia clusters upon single photon multi-ionization

    Bart Oostenrijk, Noelle Walsh, Joakim Laksman, Erik P. Månsson, Christian Grunewald, Stacey L. Sorensen & Mathieu Gisselbrecht, 2018, In: Physical Chemistry Chemical Physics. 20, 2, p. 932-940 9 p.

    Research output: Contribution to journalArticle

  45. Tuning phase transitions of aqueous protein solutions by multivalent cations

    Olga Matsarskaia, Felix Roosen-Runge, Gudrun Lotze, Johannes Möller, Alssandro Mariani, Fajun Zhang & Frank Schreiber, 2018, In: Physical chemistry chemical physics : PCCP. 20, 42, p. 27214-27225 12 p.

    Research output: Contribution to journalArticle

  46. 2017
  47. Metal-passivated PbS nanoparticles: Fabrication and characterization

    M. Tchaplyguine, M. H. Mikkelä, E. Mårsell, C. Polley, A. Mikkelsen, W. Zhang, A. Yartsev, C. J D Hetherington, Reine Wallenberg & O. Björneholm, 2017 Feb 17, In: Physical Chemistry Chemical Physics. 19, 10, p. 7252-7261 10 p.

    Research output: Contribution to journalArticle

  48. Beam-profile-compensated quantum yield measurements of upconverting nanoparticles

    Monirehalsadat Mousavi, Björn Thomasson, Meng Li, Marco Kraft, Christian Würth, Ute Resch-Genger & Stefan Andersson-Engels, 2017, In: Physical Chemistry Chemical Physics. 19, 33, p. 22016-22022 7 p.

    Research output: Contribution to journalArticle

  49. Dissociation of cyclopropane in double ionization continuum

    Shabnam Oghbaie, Mathieu Gisselbrecht, Erik Månsson, Joakim Laksman, Christian Strahlman, Anna Sankari & Stacey Ristinmaa Sörensen, 2017, In: Physical chemistry chemical physics : PCCP. 19, 30, p. 19631-19639

    Research output: Contribution to journalArticle

  50. Electrostatic interactions in concentrated colloidal dispersions

    Håkan Wennerström, 2017, In: Physical Chemistry Chemical Physics. 19, 35, p. 23849-23853 5 p.

    Research output: Contribution to journalArticle

  51. H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods

    Geng Dong, Quan Manh Phung, Simon D. Hallaert, Kristine Pierloot & Ulf Ryde, 2017, In: Physical Chemistry Chemical Physics. 19, 16, p. 10590-10601 12 p.

    Research output: Contribution to journalArticle

  52. Investigating the evolving microstructure of lithium metal electrodes in 3D using X-ray computed tomography

    Oluwadamilola O. Taiwo, Donal P Finegan, J. M. Paz-Garcia, David S. Eastwood, A. J. Bodey, Donald C. Rau, S. A. Hall, Dan J. L. Brett, Peter D. Lee & Paul R. Shearing, 2017, In: Physical Chemistry Chemical Physics. 19, 33, p. 22111-22120 10 p.

    Research output: Contribution to journalArticle

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