News

Palatinate challenge

Screen Shot 2018-05-08 at 11.10.34.pngPalatinate (noun; British; origin mid-19th century) – a light purple or lavender colour, as used in certain ceremonial robes of the University and City of Durham, and later also in sporting outfits (Oxford English Dictionary)

RGB: 126, 49, 123
Hex: 7E317B

Please note, as of February 2019, Durham University has undergone rebranding, leading to a change of the palatinate colour for a darker purple (RGB: 104, 36, 109, Hex: 68246D). We do not identify this colour as palatinate.

Durham University Computational Chemistry Community has started a Palatinate Challenge – “Scientific articles to feature palatinate both as colour and a word”. 

Recent articles to satisfy the Challenge:

  1. Benoît Mignolet and Basile F. E. Curchod. “A Walk Through the Approximations of Ab Initio Multiple Spawning”, The Journal of Chemical Physics (2018).
  2. Matteo T Degiacomi, “On the Effect of Sphere-Overlap on Super Coarse-Grained Models of Protein Assemblies”, Journal of The American Society for Mass Spectrometry (2018).
  3. Kanittika Ruengkajorn, Valentina Erastova, Jean-Charles Buffet, H. Chris Greenwell, and Dermot O’Hare. “Aqueous immiscible layered double hydroxides: synthesis, characterisation and molecular dynamics simulation”, Chemical Communications (2018).
  4. B. F. E. Curchod, F. Agostini and I. Tavernelli, CT-MQC – A Coupled-Trajectory Mixed Quantum/Classical method including nonadiabatic quantum coherence effects”The European Physical Journal B (2018).
  5. F. Agostini and B. F. E. Curchod, When the Exact Factorization Meets Conical Intersections…”, The European Physical Journal B (2018).
  6. F. Agostini, E. K. U. Gross and B. F. E. Curchod, “Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction”Computational and Theoretical Chemistry (2019).
  7. Sandra Gómez,  Lea M. Ibele and Leticia González, “The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene”, PCCP (2019).
  8. Benoit Mignolet and Basile F. E. Curchod, “Excited-State Molecular Dynamics Triggered by Light Pulses – Ab Initio Multiple Spawning vs Trajectory Surface Hopping, J Phys Chem A (2019).
  9. F. Agostini and B. F. E. Curchod, “Different flavors of nonadiabatic molecular dynamics”, Comput Mol Sci (2019).
  10. Matteo T Degiacomi, “Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space“, Structure (2019).
  11. Lucas S.P. Rudden and Matteo T. Degiacomi, Protein docking using a single representation for protein surface, electrostatics and local dynamics, JCTC (2019).

Paper on EOR published

Screen Shot 2018-01-04 at 17.36.29

 

Our work in collaboration with China University of Petroleum has been published in Energy & Fuels

See publication here

Screen Shot 2018-01-04 at 17.38.37
The adsorption of the 6-component oil mixture in a kaolinite pore (323 K, 100 bar): (a) Snapshot of the final frame of the simulation; (b) Mass density profiles across the pore; (c) Cross section snapshot showing the first adsorption layer on the aluminol surface; (d) Cross section snapshot showing the second adsorption layer on the aluminol surface; (e) Cross section snapshot showing the first adsorption layer on the silicate surface; (f) Cross section snapshot showing the second adsorption layer on the silicate surface.