Teoretisk kemi

Organisation: avdelning

Fler filtreringsmöjligheter
  1. 2019
  2. Dispersion forces in inhomogeneous planarly layered media: A one-dimensional model for effective polarizabilities

    Fiedler, J., Spallek, F., Priyadarshini Thiyam, Persson, C., Boström, M., Walter, M. & Buhmann, S. Y., 2019 jun 25, I : Physical Review A. 99, 6, 062512.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  3. Influence of Triplet Surface Properties on Excited-State Deactivation of Expanded Cage Bis(tridentate)Ruthenium(II) Complexes

    Fredin, L. A. & Petter Persson, 2019 jun 5, I : Journal of Physical Chemistry A. 123, 25, s. 5293-5299 7 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  4. Theoretical studies of protein-ligand binding

    Majda Misini Ignjatovic, 2019 jun 5, Lund University (Media-Tryck). 212 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  5. Modeling the assembly of oppositely charged lock- and key-colloids

    Stenqvist, B., Martin Trulsson & Jérôme J. Crassous, 2019 jun 1, I : Soft Matter. 15, 26, s. 5234-5242 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  6. Dynamical Oligomerisation of Histidine Rich Intrinsically Disordered ProteinS Is Regulated through Zinc-Histidine Interactions

    Cragnell, C., Staby, L., Samuel Lenton, Kragelund, B. B. & Marie Skepö, 2019 apr 30, I : Biomolecules. 9, 5, 168.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  7. Evaluation of the Tactoid Formation in Clay Systems

    Maria Jansson, 2019 apr 12, mediatryck, Lund University. 76 s.

    Forskningsoutput: AvhandlingLicentiatavhandling

  8. Trapping of Gas Bubbles in Water at a Finite Distance below a Water-Solid Interface

    Esteso, V., Carretero-Palacios, S., P. Thiyam, Míguez, H., Parsons, D. F., Brevik, I. & Boström, M., 2019 mar 26, I : Langmuir. 35, 12, s. 4218-4223 6 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  9. Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS

    Ellen Rieloff, 2019 mar, Lund University (Media-Tryck). 97 s.

    Forskningsoutput: AvhandlingLicentiatavhandling

  10. Assessing the Intricate Balance of Intermolecular Interactions upon Self-Association of Intrinsically Disordered Proteins

    Ellen Rieloff, Tully, M. D. & Marie Skepö, 2019, I : Journal of Molecular Biology. 431, 3, s. 511-523

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  11. A thiocarbonate sink on the enzymatic energy landscape of aerobic CO oxidation? Answers from DFT and QM/MM models of Mo–Cu CO-dehydrogenases

    Rovaletti, A., Bruschi, M., Moro, G., Cosentino, U., Ulf Ryde & Greco, C., 2019, I : Journal of Catalysis. s. 201-205 5 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  12. Band-selective dynamics in charge-transfer excited iron carbene complexes

    Pavel Chábera, Fredin, L. A., Kjær, K. S., Nils W. Rosemann, Lindh, L., Om Prakash, Liu, Y., Kenneth Wärnmark, Jens Uhlig, Villy Sundström, Arkady Yartsev & Petter Persson, 2019, I : Faraday Discussions. 216, 2019, s. 191-210 20 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  13. Extremely large differences in DFT energies for nitrogenase models

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

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  14. Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

    Kjær, K. S., Van Driel, T. B., Harlang, T. C. B., Kunnus, K., Biasin, E., Ledbetter, K., Hartsock, R. W., Reinhard, M. E., Koroidov, S., Li, L., Laursen, M. G., Hansen, F. B., Vester, P., Christensen, M., Haldrup, K., Nielsen, M. M., Dohn, A. O., Pápai, M. I., Møller, K. B., Chabera, P. & 20 andraLiu, Y., Tatsuno, H., Timm, C., Martin Jarenmark, Jens Uhlig, Sundstöm, V., Kenneth Wärnmark, Petter Persson, Németh, Z., Szemes, D. S., Bajnóczi, É., Vankó, G., Alonso-Mori, R., Glownia, J. M., Nelson, S., Sikorski, M., Sokaras, D., Canton, S. E., Lemke, H. T. & Gaffney, K. J., 2019, I : Chemical Science. 10, 22, s. 5749-5760 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  15. Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations

    Wang, M., Mei, Y. & Ulf Ryde, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2659-2671

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  16. Luminescence and reactivity of a charge-transfer excited iron complex with nanosecond lifetime

    Kjær, K. S., Kaul, N., Prakash, O., Chábera, P., Rosemann, N. W., Honarfar, A., Gordivska, O., Fredin, L. A., Bergquist, K-E., Häggström, L., Ericsson, T., Lindh, L., Yartsev, A., Styring, S., Huang, P., Uhlig, J., Bendix, J., Strand, D., Sundström, V., Persson, P. & 2 andraLomoth, R. & Kenneth Wärnmark, 2019, I : Science. 363, 6424, s. 249-253

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

    Nguyen, H. S., Jan Forsman & Woodward, C. E., 2019, I : Journal of Chemical Physics. 150, 4, 044906.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  18. Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

    Octav Caldararu, Oksanen, E., Ulf Ryde & Erik D. Hedegård, 2019, I : Chemical Science. 10, 2, s. 576-586 11 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

    Sthoer, A., Hladílková, J., Mikael Lund & Tyrode, E., 2019, I : Physical Chemistry Chemical Physics. 21, 21, s. 11329-11344 16 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  20. QM/MM study of the conversion of biliverdin into verdoheme by heme oxygenase

    Alavi, F. S., Zahedi, M., Safari, N. & Ulf Ryde, 2019, I : Theoretical Chemistry Accounts. 138, 5, 72.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  21. Temperature Dependence of Intrinsically Disordered Proteins in Simulations: What are We Missing?

    S. Jephthah, Staby, L., Kragelund, B. B. & M. Skepö, 2019, I : Journal of Chemical Theory and Computation. 15, 4, s. 2672-2683 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  22. 2018
  23. Design, Synthesis and Computational Study of Fluorinated Quinoxaline-Oligothiophene-based Conjugated Polymers with Broad Spectral Coverage

    Gedefaw, D., Hedström, S., Xia, Y., Petter Persson & Andersson, M. R., 2018 dec 19, I : ChemPhysChem. 19, 24, s. 3393-3400

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  24. Hydrodynamic trapping measures the interaction between membrane-associated molecules

    Victoria Junghans, Hladilkova, J., Santos, A. M., Mikael Lund, Davis, S. J. & Peter Jönsson, 2018 dec 1, I : Scientific Reports. 8, 1, 12479.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  25. QM/MM study of the reaction mechanism of sulfite oxidase

    Octav Caldararu, Feldt, M., Cioloboc, D., Van Severen, M. C., Starke, K., Mata, R. A., Ebbe Nordlander & Ulf Ryde, 2018 dec 1, I : Scientific Reports. 8, 1, 4684.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  26. Reaction mechanism of formate dehydrogenase studied by computational methods

    Dong, G. & Ulf Ryde, 2018 dec, I : Journal of Biological Inorganic Chemistry. 23, 8, s. 1243-1254

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  27. Theoretical Studies Using Simple Ionic Liquid Models

    Lu, H., 2018 dec, Lund: Lund University. 154 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  28. Multiscale study of crystal and electronic structure of Al defects in concrete

    Abrikosov, A. I., Kovačević, G. & Valera Veryazov, 2018 nov 30, International Conference of Computational Methods in Sciences and Engineering 2018, ICCMSE 2018. Simos, T. E., Kalogiratou, Z., Monovasilis, T., Simos, T. E. & Simos, T. E. (red.). American Institute of Physics Inc., Vol. 2040. 020007

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

  29. Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations

    Wang, M., Mei, Y. & Ulf Ryde, 2018 okt 26, I : Journal of Chemical Theory and Computation. 14, s. 6613 6622 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  30. Generalized van der Waals Theory of Molecular Fluids in Bulk and at Surfaces

    Nordholm, S., Jan Forsman, Woodward, C., Freasier, B. & Abbas, Z., 2018 sep 5, Elsevier. 355 s.

    Forskningsoutput: Bok/rapportBok

  31. Rheology and shear jamming of frictional ellipses

    Martin Trulsson, 2018 aug 25, I : Journal of Fluid Mechanics. 849, s. 718-740 23 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  32. Replicate or alternate? Isotropic boundary conditions and implications for Ewald summation

    Stenqvist, B. & M. Lund, 2018 aug 6, I : EPL. 123, 1, 10003.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  33. Small and Large, Charged Molecules in Solution and at Interfaces

    Giulio Tesei, 2018 aug, (Submitted) Lund: Lund University. 182 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (sammanläggning)

  34. Osmotic pressure in polyelectrolyte solutions: cell-model and bulk simulations

    Magnus Ullner, Qamhieh, K. & Cabane, B., 2018 jun 22, I : Soft Matter. 14, 28, s. 5832-5846 15 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  35. Arginine "magic": Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides

    Vazdar, M., Heyda, J., Mason, P. E., Giulio Tesei, Allolio, C., Mikael Lund & Jungwirth, P., 2018 jun 19, I : Accounts of Chemical Research. 51, 6, s. 1455-1464 10 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

    Erik Donovan Hedegård, Toulouse, J. & Jensen, H. J. A., 2018 jun 7, I : Journal of Chemical Physics. 148, 21, 214103.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  37. Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations

    Duboué-Dijon, E., Delcroix, P., Martinez-Seara, H., Hladílková, J., Coufal, P., Křížek, T. & Jungwirth, P., 2018 maj 31, I : Journal of Physical Chemistry B. 122, 21, s. 5640-5648 9 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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

    Lu, H., Nordholm, S., Woodward, C. E. & Jan Forsman, 2018 maj 21, I : Journal of Chemical Physics. 148, 19, 193814.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  39. Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations

    Ulf Ryde, Olsson, M. & Steinmann, C., 2018 maj 17, I : Journal of Chemical Theory and Computation. 14, s. 3228 3237 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  40. Micropatterned Carbon-on-Quartz Electrode Chips for Photocurrent Generation from Thylakoid Membranes

    Bunea, A-I., Heiskanen, A., Galina Pankratova, Giulio Tesei, Mikael Lund, Hans-Erik Åkerlund, Leech, D., Larsen, N. B., Keller, S. S., Lo Gorton & Jenny, E., 2018 maj 15, I : ACS Applied Energy Materials. 1, 7, s. 3313–3322

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  41. Higher Flexibility of Glu-172 Explains the Unusual Stereospecificity of Glyoxalase i

    Jafari, S., Kazemi, N., Ulf Ryde & Irani, M., 2018 maj 7, I : Inorganic Chemistry. 57, 9, s. 4944-4958 15 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  42. Reaction mechanism of metalloenzymes studied by theoretical methods

    Dong, G., 2018 maj, Lund: Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry. 116 s.

    Forskningsoutput: AvhandlingDoktorsavhandling (monografi)

  43. Specific Cation Effects on SCN in Bulk Solution and at the Air−Water Interface

    Giulio Tesei, Vidar Aspelin & Mikael Lund, 2018 apr 19, I : The Journal of Physical Chemistry B. 122, 19, s. 5094–5105

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  44. On the difference between additive and subtractive QM/MM calculations

    Lili Cao & Ulf Ryde, 2018 apr 1, I : Frontiers in Chemistry. 6, APR, 89.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  45. Molecular mechanism of lytic polysaccharide monooxygenases

    Erik Hedegård & Ulf Ryde, 2018 mar 26, I : Chemical Science. 9, 15, s. 3866-3880 15 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  46. Can MM/GBSA calculations be sped up by system truncation?

    Majda Misini Ignjatović, Mikulskis, P., Pär Söderhjelm & Ulf Ryde, 2018 mar 15, I : Journal of Computational Chemistry. 39, 7, s. 361-372 12 s.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

  47. Influence of the protein and DFT method on the broken-symmetry and spin states in nitroge

    Lili Cao & Ulf Ryde, 2018 mar 14, I : International Journal of Quantum Chemistry. 118, s. 1 16 s., e25627.

    Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

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