Teoretisk kemi

Organisation: avdelning

Fler filtreringsmöjligheter
  1. 2021
  2. 2020
  3. Electrostatically Driven Structure Formation in Clay Dispersions

    Maria Jansson, 2020 sep 21, mediatryck, Lund University. 180 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  4. Numerical study of dense particle flows under planar shear

    Junhao Dong, 2020 sep 14, 164 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  5. Putative reaction mechanism of nitrogenase after dissociation of a sulfide ligand

    Lili Cao & Ulf Ryde, 2020 sep 1, I : Journal of Catalysis. 391, s. 247–259 13 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. Non-monotonic phase behaviour of a mixture containing non-adsorbing particles and polymerising rod-like molecules

    Priyadarshini Thiyam, Clifford E. Woodward & Jan Forsman, 2020 maj 15, I : Journal of Colloid and Interface Science. 568, s. 25-35 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. Interactions in aqueous salt solutions: Atomistic modelling versus experiment

    Vidar Aspelin, 2020 apr 22, Lund: Lund University (Media-Tryck). 138 s.

    Forskningsoutput: AvhandlingLicentiatavhandling

  8. Computational Studies of Nitrogenase

    Lili Cao, 2020 apr 20, Lund University (Media-Tryck). 290 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  9. N2H2 binding to the nitrogenase FeMo cluster studied by QM/MM methods

    Lili Cao & Ulf Ryde, 2020 apr 7, I : Journal of Biological Inorganic Chemistry. 25, 3, s. 521-540 20 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  10. Phosphorylation of a Disordered Peptide - Structural Effects and Force Field Inconsistencies

    Ellen Rieloff & Marie Skepö, 2020 mar 10, I : Journal of Chemical Theory and Computation. 16, 3, s. 1924-1935 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. Adsorption of Fibrinogen on Silica Surfaces-The Effect of Attached Nanoparticles

    Kristin Hyltegren, Mats Hulander, Martin Andersson & Marie Skepö, 2020 mar 6, I : Biomolecules. 10, 3, 413.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. FragHAR: Towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

    Bergmann Justin, Max Davidson, Esko Oksanen, Ulf Ryde & Dylan Jayatilaka, 2020 mar, I : IUCrJ. 7, 2, s. 158-165 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. Site-Selective Orbital Interactions in an Ultrathin Iron-Carbene Photosensitizer Film

    Robert H. Temperton, Nils W. Rosemann, Meiyuan Guo, Niclas Johansson, Lisa A. Fredin, Om Prakash, Kenneth Wärnmark, Karsten Handrup, Jens Uhlig, Joachim Schnadt & Petter Persson, 2020 feb 27, I : Journal of Physical Chemistry A. 124, 8, s. 1603-1609 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. 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, I : Journal of Chemical Physics. 152, 7, 074302.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structures

    Octav Caldararu, Majda Misini Ignjatovic, Esko Oksanen & Ulf Ryde, 2020 feb 18, I : RSC Advances. 10, s. 8435-8443

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Accuracy and precision of statistical descriptors obtained from multidimensional diffusion signal inversion algorithms

    Alexis Reymbaut, Paolo Mezzani, João P. de Almeida Martins & Daniel Topgaard, 2020 feb 17, I : NMR in Biomedicine. e4267.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  17. Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I

    Sonia Jafari, Ulf Ryde, Adam Emad Ahmed Fouda, Fatemeh Sadat Alavi, Geng Dong & Mehdi Irani, 2020 feb 3, I : Inorganic Chemistry. 59, s. 2594−2603

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. Bjärebjörnbär, ett nytt krypbjörnbär i Skåne

    Mikael Hedrén, Mingyue Zhou, Melanie S. Montes & Ulf Ryde, 2020 feb 1, I : Svensk Botanisk Tidskrift. 114, s. 22-31

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  19. Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering

    Kristjan Kunnus, Morgane Vacher, Tobias C.B. Harlang, Kasper S. Kjær, Kristoffer Haldrup, Elisa Biasin, Tim B. van Driel, Mátyás Pápai, Pavel Chabera, Yizhu Liu, Hideyuki Tatsuno, Cornelia Timm, Erik Källman, Mickaël Delcey, Robert W. Hartsock, Marco E. Reinhard, Sergey Koroidov, Mads G. Laursen, Frederik B. Hansen, Peter Vester & 21 andra, Morten Christensen, Lise Sandberg, Zoltán Németh, Dorottya Sárosiné Szemes, Éva Bajnóczi, Roberto Alonso-Mori, James M. Glownia, Silke Nelson, Marcin Sikorski, Dimosthenis Sokaras, Henrik T. Lemke, Sophie E. Canton, Klaus B. Møller, Martin M. Nielsen, György Vankó, Kenneth Wärnmark, Villy Sundström, Petter Persson, Marcus Lundberg, Jens Uhlig & Kelly J. Gaffney, 2020 jan 31, I : Nature Communications. 11, 634.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. What Is the Structure of the E4 Intermediate in Nitrogenase?

    Lili Cao & Ulf Ryde, 2020 jan 31, I : Journal of Chemical Theory and Computation. 16, s. 1936−1952

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes

    Ernst D. Larsson, Geng Dong, Valera Veryazov, Ulf Ryde & Erik D. Hedegård, 2020 jan 1, I : Dalton Transactions. 49, 5, s. 1501-1512 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. An Exact Ewald Summation Method in Theory and Practice

    S. Stenberg & B. Stenqvist, 2020, I : The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 124, 19, s. 3943-3946 4 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  23. A semi-GCMC simulation study of electrolytic capacitors with adsorbed titrating peptides

    Phuong Vo, Jan Forsman & Clifford E. Woodward, 2020, I : Journal of Chemical Physics. 153, 17, 174703.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. A Stable Homoleptic Organometallic Iron(IV) Complex

    Om Prakash, Pavel Chábera, Nils W. Rosemann, Ping Huang, Lennart Häggström, Tore Ericsson, Daniel Strand, Petter Persson, Jesper Bendix, Reiner Lomoth & Kenneth Wärnmark, 2020, I : Chemistry - A European Journal.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  25. Automated orientation of water molecules in neutron crystallographic structures of proteins

    Axl Eriksson, Octav Caldararu, Ulf Ryde & Esko Oksanen, 2020, I : Acta Crystallographica Section D: Structural Biology. 76, s. 1025-1032 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Coarse-Grained Modelling of Protein Adsorption

    Kristin Hyltegren, 2020, Lund: Lund University (Media-Tryck). 176 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  27. 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 andra, Sonia Coriani, Kenneth Ruud, Trygve Helgaker, Hans Jørgen Aa Jensen & Patrick Norman, 2020, I : The Journal of chemical physics. 152, 21, 214115.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  28. Determining Rg of IDPs from SAXS Data

    Ellen Rieloff & Marie Skepö, 2020, I : Methods in molecular biology (Clifton, N.J.). 2141, s. 271-283 13 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  29. Generalized Moment Correction for Long-Ranged Electrostatics

    Björn Stenqvist, Vidar Aspelin & Mikael Lund, 2020, I : Journal of Chemical Theory and Computation. 16, 6, s. 3737-3745 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Glutenin and gliadin, a piece in the puzzle of their structural properties in the cell described through monte carlo simulations

    Joel Markgren, Mikael Hedenqvist, Faiza Rasheed, Marie Skepö & Eva Johansson, 2020, I : Biomolecules. 10, 8, 19 s., 1095.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  32. Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy

    Hideyuki Tatsuno, Kasper S. Kjær, Kristjan Kunnus, Tobias C.B. Harlang, Cornelia Timm, Meiyuan Guo, Pavel Chàbera, Lisa A. Fredin, Robert W. Hartsock, Marco E. Reinhard, Sergey Koroidov, Lin Li, Amy A. Cordones, Olga Gordivska, Om Prakash, Yizhu Liu, Mads G. Laursen, Elisa Biasin, Frederik B. Hansen, Peter Vester & 22 andra, Morten Christensen, Kristoffer Haldrup, Zoltán Németh, Dorottya Sárosiné Szemes, Éva Bajnóczi, György Vankó, Tim B. Van Driel, Roberto Alonso-Mori, James M. Glownia, Silke Nelson, Marcin Sikorski, Henrik T. Lemke, Dimosthenis Sokaras, Sophie E. Canton, Asmus O. Dohn, Klaus B. Møller, Martin M. Nielsen, Kelly J. Gaffney, Kenneth Wärnmark, Villy Sundström, Petter Persson & Jens Uhlig, 2020, I : Angewandte Chemie - International Edition. 59, 1, s. 364-372

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. Importance of the iron–sulfur component and of the siroheme modification in the resting state of sulfite reductase

    Adrian M.V. Brânzanic, Ulf Ryde & Radu Silaghi-Dumitrescu, 2020, I : Journal of Inorganic Biochemistry. 203, 110928.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  34. 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 andra, 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, I : The Journal of chemical physics. 152, 21, 214117.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. Spontaneous Formation of Cushioned Model Membranes Promoted by an Intrinsically Disordered Protein

    Yuri Gerelli, Amanda Eriksson Skog, Stephanie Jephthah, Rebecca J.L. Welbourn, Alexey Klechikov & Marie Skepö, 2020, I : Langmuir : the ACS journal of surfaces and colloids. 36, 15, s. 3997-4004 8 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  36. Strong-coupling theory of counterions with hard cores between symmetrically charged walls

    Ladislav Šamaj, Martin Trulsson & Emmanuel Trizac, 2020, I : Physical Review E. 102, 4, 042604.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. Structural biology of calcium phosphate nanoclusters sequestered by phosphoproteins

    Samuel Lenton, Qian Wang, Tommy Nylander, Susana Teixeira & Carl Holt, 2020, I : Crystals. 10, 9, 45 s., 755.

    Forskningsoutput: TidskriftsbidragÖversiktsartikel

  38. Tuning the selective permeability of polydisperse polymer networks

    Won Kyu Kim, Richard Chudoba, Sebastian Milster, Rafael Roa, Matej Kanduč & Joachim Dzubiella, 2020, I : Soft Matter. 16, 35, s. 8144-8154 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. Unifying viscous and inertial regimes of discontinuous shear thickening suspensions

    Junhao Dong & Martin Trulsson, 2020, I : Journal of Rheology. 64, 2, s. 255-266 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. 2019
  41. Local Grand Canonical Monte Carlo Simulation Method for Confined Fluids

    Phuong Vo, Hongduo Lu, Ke Ma, Jan Forsman & Clifford E. Woodward, 2019 dec 10, I : Journal of Chemical Theory and Computation. 15, 12, s. 6944-6957 14 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. Pyridine-cyanoanthracene bonded exciplex

    Iria Bolaño, Fereshteh Naderi & Valera Veryazov, 2019 dec 10, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2019, ICCMSE 2019. Simos, T. E., Simos, T. E., Simos, T. E., Kalogiratou, Z. & Monovasilis, T. (red.). American Institute of Physics (AIP), 030010. (AIP Conference Proceedings; vol. 2186).

    Forskningsoutput: Kapitel i bok/rapport/Conference proceedingKonferenspaper i proceeding

  43. Excited State Dynamics of Bistridentate and Trisbidentate RuII Complexes of Quinoline-Pyrazole Ligands

    Lisa Fredin, Joachim Hedberg Wallenstein, Elin Sundin, Martin Jarenmark, Deise F. Barbosa de Mattos, Petter Persson & Maria Abrahamsson, 2019 dec 4, I : Inorganic Chemistry. 58, 24, s. 16354-16363

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. Theoretical insights into the aerobic hydrogenase activity of molybdenum-copper CO dehydrogenase

    Anna Rovaletti, Maurizio Bruschi, Giorgio Moro, Ugo Cosentino, Claudio Greco & Ulf Ryde, 2019 nov 9, I : Inorganics. 7, 11, 135.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  45. QM/MM study of the stereospecific proton exchange of glutathiohydroxyacetone by glyoxalase I

    Sonia Jafari, Ulf Ryde & Mehdi Irani, 2019 okt 23, I : Results in Chemistry. 1, 12 s., 100011.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. 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 okt 14, I : Physical chemistry chemical physics : PCCP. 21, 38, s. 21296-21304 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Föregående 1 2 3 4 5 6 7 8 ...19 Nästa