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School of Physical and Chemical Sciences

Dr Alston J. Misquitta

Alston J.

Senior Lecturer

Email: a.j.misquitta@qmul.ac.uk
Room Number: G.O. Jones Building, Room 216
Website: https://wiki.ph.qmul.ac.uk/ccmmp/AJMPublic/camcasp
Office Hours: These change from semester to semester but will usually be: Tuesdays: 2pm to 3pm Thursdays: 2pm to 3pm

Profile

My primary expertise is in the field of intermolecular interactions. Here I have made major advances in the fundamental electronic structure methods that are used. One of these is the symmetry-adapted perturbation theory based on density-functional theory, or SAPT(DFT). I have also developed advanced methods for computing molecular properties in distributed form: these include the ISA-DMA multipole moments, ISA-Pol frequency-dependent polarizabilities and dispersion models, andWSM polarizabiliity and dispersion models. All of these methods, as well as key methods to combine them to generate intermolecular force-fields, are implemented in the CamCASP program which has been written by me and my long-term collaborator, Prof. Anthony Stone (Cambridge). 

News

Available Positions

  • 2 CSC positions: I have two CSC funded positions open in my group. Details of these can be found on our CCMP PhD positions page. You need to be a Chinese national to apply for these.
  • 11 PHYMOL MSCA Doctoral Network positions: We are also hiring for 11 PhD positions funded by Horizon Europe and UKRI. For details of these see the PHYMOL webpage.

Publications:

Websites:

 Some of the recent developments I have played a major role in includes:

  1. Development of the MASTIFF and SlaterFF models in collaboration with Prof JR Schmidt (Madison)
  2. ISA-Pol algorithm for distributed frequency-dependent polarizabilities.
  3. ISA-DMA multipoles that are proving to be some of the most accurate available. 
  4. Many-body interaction models in CamCASP, with applications to the pyridine crystal. We found a third form of the pyridine crystal using the model derived from CamCASP.
  5. Anomalous dispersion models in trimers of 1D wires. This is a follow-on from a previous ground-breaking work on dispersion interactions in pairs of 1D wires
  6. Following on from earlier work on soot formation in combustion engines, we have begun exploring new and novel mechanisms to try to explain how PAHs aggregate to form black carbon. This is collaboration with Prof Markus Kraft and his group in Cambridge. For an overview of the issues see this paper on soot formation. 

Collaborators & Friends

  1. Prof Anthony J. Stone (Cambridge)
  2. Prof Sally L. Price (UCL)
  3. Prof Markus Kraft (Cambridge)
  4. Prof Jean-Philip Piquemal (Sorbonne)
  5. Dr Rachel Crespo-Otero (SBCS, QMUL)
  6. Prof Piotr Zuchowski (Torun, Poland)
  7. Dr John Dennis (SPA, QMUL)
  8. Prof Martin Dove (SPA, QMUL)
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