Journal of Chemical Physics, 0021-9606

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  1. 2020
  2. Structure of two-dimensional Fe3O4

    Lindsay R. Merte, Pär A.T. Olsson, Mikhail Shipilin, Johan Gustafson, Florian Bertram, Chu Zhang, Henrik Grönbeck & Edvin Lundgren, 2020 Mar 21, In : Journal of Chemical Physics. 152, 11, 114705.

    Research output: Contribution to journalArticle

  3. Non-radiative decay and fragmentation in water molecules after 1 a 1-1 4 a 1 excitation and core ionization studied by electron-energy-resolved electron-ion coincidence spectroscopy

    Anna Sankari, Christian Stråhlman, Rami Sankari, Leena Partanen, Joakim Laksman, J. Antti Kettunen, Ignacio Fdez Galván, Roland Lindh, Per Åke Malmqvist & Stacey L. Sorensen, 2020 Feb 21, In : Journal of Chemical Physics. 152, 7, 074302.

    Research output: Contribution to journalArticle

  4. The catalytic nature of protein aggregation

    Alexander J. Dear, Georg Meisl, Thomas C.T. Michaels, Manuela R. Zimmermann, Sara Linse & Tuomas P.J. Knowles, 2020 Jan 28, In : Journal of Chemical Physics. 152, 4, 045101.

    Research output: Contribution to journalArticle

  5. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

    Jógvan Magnus Haugaard Olsen, Simen Reine, Olav Vahtras, Erik Kjellgren, Peter Reinholdt, Karen Oda Hjorth Dundas, Xin Li, Janusz Cukras, Magnus Ringholm, Erik D. Hedegård, Roberto Di Remigio, Nanna H. List, Rasmus Faber, Bruno Nunes Cabral Tenorio, Radovan Bast, Thomas Bondo Pedersen, Zilvinas Rinkevicius, Stephan P.A. Sauer, Kurt V. Mikkelsen, Jacob Kongsted & 5 others, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa Jensen & Patrick Norman, 2020, In : The Journal of chemical physics. 152, 21, 214115.

    Research output: Contribution to journalArticle

  6. Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum

    Maria A. Naumova, Aleksandr Kalinko, Joanne W.L. Wong, Sol Alvarez Gutierrez, Jie Meng, Mingli Liang, Mohamed Abdellah, Huifang Geng, Weihua Lin, Katharina Kubicek, Mykola Biednov, Frederico Lima, Andreas Galler, Peter Zalden, Stefano Checchia, Pierre Adrien Mante, Jennifer Zimara, Dirk Schwarzer, Serhiy Demeshko, Vadim Murzin & 11 others, David Gosztola, Martin Jarenmark, Jianxin Zhang, Matthias Bauer, Max Latevi Lawson Daku, Dmitry Khakhulin, Wojciech Gawelda, Christian Bressler, Franc Meyer, Kaibo Zheng & Sophie E. Canton, 2020, In : The Journal of chemical physics. 152, 21, 214301.

    Research output: Contribution to journalArticle

  7. Filter function of graphene oxide: Trapping perfluorinated molecules

    David Barker, Angelica Fors, Emelie Lindgren, Axel Olesund & Elsebeth Schröder, 2020, In : Journal of Chemical Physics. 152, 2, 024704.

    Research output: Contribution to journalArticle

  8. Modern quantum chemistry with [Open]Molcas

    Francesco Aquilante, Jochen Autschbach, Alberto Baiardi, Stefano Battaglia, Veniamin A. Borin, Liviu F. Chibotaru, Irene Conti, Luca De Vico, Mickaël Delcey, Ignacio Fdez Galván, Nicolas Ferré, Leon Freitag, Marco Garavelli, Xuejun Gong, Stefan Knecht, Ernst D. Larsson, Roland Lindh, Marcus Lundberg, Per Åke Malmqvist, Artur Nenov & 19 others, Jesper Norell, Michael Odelius, Massimo Olivucci, Thomas B. Pedersen, Laura Pedraza-González, Quan M. Phung, Kristine Pierloot, Markus Reiher, Igor Schapiro, Javier Segarra-Martí, Francesco Segatta, Luis Seijo, Saumik Sen, Dumitru Claudiu Sergentu, Christopher J. Stein, Liviu Ungur, Morgane Vacher, Alessio Valentini & Valera Veryazov, 2020, In : The Journal of chemical physics. 152, 21, 214117.

    Research output: Contribution to journalArticle

  9. 2019
  10. Tracing charge transfer in argon dimers by XUV-pump IR-probe experiments at FLASH

    Georg Schmid, Kirsten Schnorr, Sven Augustin, Severin Meister, Hannes Lindenblatt, Florian Trost, Yifan Liu, Tsveta Miteva, Mathieu Gisselbrecht, Stefan Düsterer, Harald Redlin, Rolf Treusch, Kirill Gokhberg, Alexander I. Kuleff, Lorenz S. Cederbaum, Claus Dieter Schröter, Thomas Pfeifer & Robert Moshammer, 2019 Aug 28, In : Journal of Chemical Physics. 151, 8, 084314.

    Research output: Contribution to journalArticle

  11. Resonant inelastic X-ray scattering of a Ru photosensitizer: Insights from individual ligands to the electronic structure of the complete molecule

    Robert H. Temperton, Stephen T. Skowron, Karsten Handrup, Andrew J. Gibson, Alessandro Nicolaou, Nicolas Jaouen, Elena Besley & James N. O'Shea, 2019 Aug 21, In : Journal of Chemical Physics. 151, 7, 074701.

    Research output: Contribution to journalArticle

  12. Potential pitfalls of the early-time dynamics in two-dimensional electronic spectroscopy

    David Paleček, Petra Edlund, Emil Gustavsson, Sebastian Westenhoff & Donatas Zigmantas, 2019 Jul 10, In : Journal of Chemical Physics. 151, 2, 024201.

    Research output: Contribution to journalArticle

  13. Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron x-rays with sub-pulse-duration sensitivity

    Anne Marie March, Gilles Doumy, Amity Andersen, Andre Al Haddad, Yoshiaki Kumagai, Ming Feng Tu, Joohee Bang, Christoph Bostedt, Jens Uhlig, Daniel R. Nascimento, Tadesse A. Assefa, Zoltán Németh, György Vankó, Wojciech Gawelda, Niranjan Govind & Linda Young, 2019, In : Journal of Chemical Physics. 151, 14, 144306.

    Research output: Contribution to journalArticle

  14. Many-body effects in a binary nano-particle mixture dispersed in ideal polymer solutions

    Huy S. Nguyen, Jan Forsman & Clifford E. Woodward, 2019, In : Journal of Chemical Physics. 150, 4, 044906.

    Research output: Contribution to journalArticle

  15. 2018
  16. Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics

    Felix Allum, Michael Burt, Kasra Amini, Rebecca Boll, Hansjochen Köckert, Pavel K Olshin, Sadia Bari, Cédric Bomme, Felix Brauße, Barbara Cunha de Miranda, Stefan Düsterer, Benjamin Erk, Marie Géléoc, Romain Geneaux, Alexander S Gentleman, Gildas Goldsztejn, Renaud Guillemin, David M P Holland, Iyas Ismail, Per Johnsson & 30 others, Loïc Journel, Jochen Küpper, Jan Lahl, Jason W L Lee, Sylvain Maclot, Stuart R Mackenzie, Bastian Manschwetus, Andrey S Mereshchenko, Robert Mason, Jérôme Palaudoux, Maria Novella Piancastelli, Francis Penent, Dimitrios Rompotis, Arnaud Rouzée, Thierry Ruchon, Artem Rudenko, Evgeny Savelyev, Marc Simon, Nora Schirmel, Henrik Stapelfeldt, Simone Techert, Oksana Travnikova, Sebastian Trippel, Jonathan G Underwood, Claire Vallance, Joss Wiese, Farzaneh Ziaee, Mark Brouard, Tatiana Marchenko & Daniel Rolles, 2018 Nov 28, In : Journal of Chemical Physics. 149, 20, p. 204313

    Research output: Contribution to journalArticle

  17. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

    F. Holzmeier, T. J.A. Wolf, C. Gienger, I. Wagner, J. Bozek, S. Nandi, C. Nicolas, I. Fischer, M. Gühr & R. F. Fink, 2018 Jul 21, In : Journal of Chemical Physics. 149, 3, 034308.

    Research output: Contribution to journalArticle

  18. Compressibility of the protein-water interface

    Filip Persson & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215102.

    Research output: Contribution to journalArticle

  19. How proteins modify water dynamics

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215103.

    Research output: Contribution to journalArticle

  20. Multiconfigurational short-range density-functional theory for open-shell systems

    Erik Donovan Hedegård, Julien Toulouse & Hans Jørgen Aagaard Jensen, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 214103.

    Research output: Contribution to journalArticle

  21. The geometry of protein hydration

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215101.

    Research output: Contribution to journalArticle

  22. The spatial range of protein hydration

    Filip Persson, Pär Söderhjelm & Bertil Halle, 2018 Jun 7, In : Journal of Chemical Physics. 148, 21, 215104.

    Research output: Contribution to journalArticle

  23. Ultra-fast intramolecular vibronic coupling revealed by RIXS and RPES maps of an aromatic adsorbate on TiO2(110)

    James N. O'Shea, Karsten Handrup, Robert H. Temperton, Andrew J. Gibson, Alessandro Nicolaou, Nicolas Jaouen, John B. Taylor, Louise C. Mayor, Janine C. Swarbrick & Joachim Schnadt, 2018 May 28, In : Journal of Chemical Physics. 148, 20, 204705.

    Research output: Contribution to journalArticle

  24. A classical density functional theory for the asymmetric restricted primitive model of ionic liquids

    Hongduo Lu, Sture Nordholm, Clifford E. Woodward & Jan Forsman, 2018 May 21, In : Journal of Chemical Physics. 148, 19, 193814.

    Research output: Contribution to journalArticle

  25. Two-dimensional Fano lineshapes: Excited-state absorption contributions

    Daniel Finkelstein-Shapiro, Tõnu Pullerits & Thorsten Hansen, 2018 May 14, In : Journal of Chemical Physics. 148, 18, 184201.

    Research output: Contribution to journalArticle

  26. Anomalous surface behavior of hydrated guanidinium ions due to ion pairing

    Victor Ekholm, Mario Vazdar, Philip E. Mason, Erik Bialik, Marie Madeleine Walz, Gunnar Öhrwall, Josephina Werner, Jan Erik Rubensson, Pavel Jungwirth & Olle Björneholm, 2018 Apr 14, In : Journal of Chemical Physics. 148, 14, 144508.

    Research output: Contribution to journalArticle

  27. Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

    Adolfo J. Banchio, Marco Heinen, Peter Holmqvist & Gerhard Nägele, 2018 Apr 7, In : Journal of Chemical Physics. 148, 13, 134902.

    Research output: Contribution to journalArticle

  28. Cumulant expansions for measuring water exchange using diffusion MRI

    Lipeng Ning, Markus Nilsson, Samo Lasič, Carl Fredrik Westin & Yogesh Rathi, 2018 Feb 21, In : Journal of Chemical Physics. 148, 7, 074109.

    Research output: Contribution to journalArticle

  29. A theoretical and experimental benchmark study of core-excited states in nitrogen

    Rolf H. Myhre, Thomas J.A. Wolf, Lan Cheng, Saikat Nandi, Sonia Coriani, Markus Gühr & Henrik Koch, 2018 Feb 14, In : Journal of Chemical Physics. 148, 6, 064106.

    Research output: Contribution to journalArticle

  30. Markov modeling of peptide folding in the presence of protein crowders

    Daniel Nilsson, Sandipan Mohanty & Anders Irbäck, 2018 Feb 7, In : Journal of Chemical Physics. 148, 5, 055101.

    Research output: Contribution to journalArticle

  31. Coarse-grained model of titrating peptides interacting with lipid bilayers

    Giulio Tesei, Mario Vazdar & Mikael Lund, 2018, In : The Journal of chemical physics. 149, 24, 244108.

    Research output: Contribution to journalArticle

  32. New compact density matrix averaged ANO basis sets for relativistic calculations

    Per Olof Widmark, J. Patrick Zobel, Victor P. Vysotskiy, Takashi Tsuchiya & Valera Veryazov, 2018, In : Journal of Chemical Physics. 149, 19, 194102.

    Research output: Contribution to journalArticle

  33. Stochastic unfolding of nanoconfined DNA: Experiments, model and Bayesian analysis

    Jens Krog, Mohammadreza Alizadehheidari, Erik Werner, Santosh Kumar Bikkarolla, Jonas O. Tegenfeldt, Bernhard Mehlig, Michael A. Lomholt, Fredrik Westerlund & Tobias Ambjörnsson, 2018, In : Journal of Chemical Physics. 149, 21, 215101.

    Research output: Contribution to journalArticle

  34. Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores

    Marco Schröter, Tõnu Pullerits & Oliver Kühn, 2018, In : Journal of Chemical Physics. 149, 11, 031835JCP.

    Research output: Contribution to journalArticle

  35. 2017
  36. Photofragmentation of gas-phase acetic acid and acetamide clusters in the vacuum ultraviolet region

    Marta Berholts, Hanna Myllynen, Kuno Kooser, Eero Itälä, Sari Granroth, Helena Levola, Joakim Laksman, Shabnam Oghbaiee, Bart Oostenrijk, Ergo Nõmmiste & Edwin Kukk, 2017 Nov 21, In : Journal of Chemical Physics. 147, 19, 194302.

    Research output: Contribution to journalArticle

  37. Exploring ultra-fast charge transfer and vibronic coupling with N 1s RIXS maps of an aromatic molecule coupled to a semiconductor

    James N. O'Shea, Karsten Handrup, Robert H. Temperton, Andrew J. Gibson, Alessandro Nicolaou & Nicolas Jaouen, 2017 Oct 7, In : Journal of Chemical Physics. 147, 13, 134705.

    Research output: Contribution to journalArticle

  38. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Multi-spin systems

    Zhiwei Chang & Bertil Halle, 2017 Aug 28, In : Journal of Chemical Physics. 147, 8, 084203.

    Research output: Contribution to journalArticle

  39. Adsorption and charge transfer interactions of bi-isonicotinic acid on Ag(111)

    Robert H. Temperton, Andrew J. Gibson, Karsten Handrup & James N O'Shea, 2017 Aug 7, In : Journal of Chemical Physics. 147, 5, 054703.

    Research output: Contribution to journalArticle

  40. Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera

    Kasra Amini, Rebecca Boll, Alexandra Lauer, Michael Burt, Jason W.L. Lee, Lauge Christensen, Felix Brauβe, Terence Mullins, Evgeny Savelyev, Utuq Ablikim, Nora Berrah, Cédric Bomme, Stefan Düsterer, Benjamin Erk, Hauke Höppner, Per Johnsson, Thomas Kierspel, Faruk Krecinic, Jochen Küpper, Maria Müller & 16 others, Erland Müller, Harald Redlin, Arnaud Rouzée, Nora Schirmel, Jan Thøgersen, Simone Techert, Sven Toleikis, Rolf Treusch, Sebastian Trippel, Anatoli Ulmer, Joss Wiese, Claire Vallance, Artem Rudenko, Henrik Stapelfeldt, Mark Brouard & Daniel Rolles, 2017 Jul 7, In : Journal of Chemical Physics. 147, 1, 013933.

    Research output: Contribution to journalArticle

  41. Competition between weak OH·π and CH·O hydrogen bonds: THz spectroscopy of the C2H2 - H2O and C2H4 - H2O complexes

    J. Andersen, J. Heimdal, B. Nelander & R. Wugt Larsen, 2017 May 21, In : Journal of Chemical Physics. 146, 19, 194302.

    Research output: Contribution to journalArticle

  42. 2016
  43. Ion pairing and phase behaviour of an asymmetric restricted primitive model of ionic liquids

    Hongduo Lu, Bin Li, Sture Nordholm, Clifford E. Woodward & Jan Forsman, 2016 Dec 21, In : Journal of Chemical Physics. 145, 23, 234510.

    Research output: Contribution to journalArticle

  44. Electronic ground state of Ni 2 +

    V. Zamudio-Bayer, R. Lindblad, C. Bülow, G. Leistner, A. Terasaki, B. V. Issendorff & J. T. Lau, 2016 Nov 21, In : Journal of Chemical Physics. 145, 19, 194302.

    Research output: Contribution to journalArticle

  45. Optimization schemes for efficient multiple exciton generation and extraction in colloidal quantum dots

    Fikeraddis A. Damtie, Khadga J. Karki, Tönu Pullerits & Andreas Wacker, 2016 Aug 14, In : Journal of Chemical Physics. 145, 6, 064703.

    Research output: Contribution to journalArticle

  46. Microscopic origin of the charge transfer in single crystals based on thiophene derivatives: A combined NEXAFS and density functional theory approach

    A. Chernenkaya, A. Morherr, S. Backes, W. Popp, S. Witt, X. Kozina, S. A. Nepijko, M. Bolte, K. Medjanik, G. Öhrwall, C. Krellner, M. Baumgarten, H. J. Elmers, G. Schönhense, H. O. Jeschke & R. Valentí, 2016 Jul 21, In : Journal of Chemical Physics. 145, 3, 034702.

    Research output: Contribution to journalArticle

  47. Nuclear magnetic relaxation by the dipolar EMOR mechanism: Three-spin systems

    Zhiwei Chang & Bertil Halle, 2016 Jul 21, In : Journal of Chemical Physics. 145, 3, 034202.

    Research output: Contribution to journalArticle

  48. Analytical correlation functions for motion through diffusivity landscapes

    Felix Roosen-Runge, Dominique J. Bicout & Jean Louis Barrat, 2016 May 28, In : Journal of Chemical Physics. 144, 20, 204109.

    Research output: Contribution to journalArticle

  49. Peptide folding in the presence of interacting protein crowders

    Anna Bille, Sandipan Mohanty & Anders Irbäck, 2016 May 7, In : Journal of Chemical Physics. 144, 17, 175105.

    Research output: Contribution to journalArticle

  50. The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

    L. B. Skinner, M. Galib, J. L. Fulton, C. J. Mundy, J. B. Parise, Van-Thai Pham, G. K. Schenter & C. J. Benmore, 2016 Apr 7, In : Journal of Chemical Physics. 144, 13, 134504.

    Research output: Contribution to journalArticle

  51. Iron phthalocyanine on Cu(111): Coverage-dependent assembly and symmetry breaking, temperature-induced homocoupling, and modification of the adsorbate-surface interaction by annealing.

    Olesia Snezhkova, Felix Bischoff, Yuanqin He, Alissa Wiengarten, Shilpi Chaudhary, Niclas Johansson, Karina Schulte, Jan Knudsen, Johannes V Barth, Knud Seufert, Willi Auwärter & Joachim Schnadt, 2016, In : Journal of Chemical Physics. 144, 9, 094702.

    Research output: Contribution to journalArticle

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