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Materials Research Institute


Dr Alston Misquitta

Alston Misquitta

Lecturer in Condensed Matter and Materials Physics

School of Physics and Astronomy
G O Jones 216, Mile End Campus
+44 (0)20 7882 3427


Ab initio simulations, Organic materials, Nucleation

Research Interests

The main focus of my research is the field of intermolecular interactions.  I work on both the theoretical and computational aspects of this subject, and have made significant contributions to this field through the development of SAPT(DFT) (a symmetry-adapted perturbation theory based on density functional theory) and the Misquitta-Williams-Stone (WSM) method for molecular properties.

These methods - now in use by a number of research groups worldwide - have been made available to the community through the Prof Anthony Stone (Cambridge), I have been able to predict the crystal structure of C6Br2ClFH2 in the 2007 Blind Test of Crystal Structure Prediction organised by the CCDC. This was quite an achievement - the first for a completely ab initio method.

  • Small-gap, extended systems: The interactions between extended (1 or 2-dimensional) systems with small HOMO-LUMO (band) gaps is qualitatively different from that between insulators. This was a significant result of some Dwaipayan Chakrabarti (Chemistry), I am trying to provide a detailed description of the structure and dynamics of these particles, and thence to understand the behaviour of reactant gases within them. This information, which cannot be obtained experimentally, is crucial for engine modelling, and could result in engines that produce little or no soot. There are important reasons why we need this: one is that smoke inhalation is the cause of many deaths (around 400,000 in India alone), and another is that soot is now thought to be second only to carbon dioxide in its effect on global warming, through its ability to absorb radiation in the upper atmosphere (Myhre, Science,2009).
    Because soot has a lifetime of just a few days, improvements to combustion engines will have an almost immediate impact on global climate.

Publications of specific relevance to Materials Research



  • Naseem-Khan S, Gresh N, Misquitta AJ and Piquemal JP (2021). Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of Chemical Theory and Computation  vol. 17, (5) 2759-2774. 10.1021/acs.jctc.0c01337
  • Aina AA, Misquitta AJ and Price SL (2021). A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. Aip Publishing  Journal of Chemical Physics  vol. 154, (9) 094123-094123. 10.1063/5.0043746
  • Jingliang M, Wang K, Murahari P, Yokoyama K, Lord JS, Pratt FL, He J, Schulz L, Willis M, Anthony JE, Morley NA, Nuccio L, Misquitta A, Dunstan DJ, Shimomura K, Watanabe I, Zhang S, Heathcote P and Drew AJ (2021). Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopy. Nature Materials  10.1038/s41563-021-01003-5


  • Liu T, Misquitta AJ, Abrahams I and Dennis TJS (2020). Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations. Elsevier  Carbon  vol. 173, 891-900. 10.1016/j.carbon.2020.11.052


  • Gilmore RAJ, Dove MT and Misquitta AJ (2019). First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water. American Chemical Society  Journal of Chemical Theory and Computation  vol. 16, (1) 224-242. 10.1021/acs.jctc.9b00819
  • Tan L, Pickard CJ, Yu K, Sapelkin A, Misquitta AJ and Dove MT (2019). Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching. American Chemical Society  The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, A  10.1021/acs.jpcc.9b05763
  • Tan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Keeble DS, Zhang B, Zhu T, Riehle FS, Han S, Yu K and Dove MT (2019). X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide. Nanoscale  10.1039/c9nr06355b
  • Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F and Zins É-L (2019). Nine questions on energy decomposition analysis. J Comput Chem  vol. 40, (26) 2248-2283. 10.1002/jcc.26003
  • Aina AA, Misquitta AJ, Phipps MJS and Price SL (2019). Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. American Chemical Society  Acs Omega  vol. 4, (5) 8614-8625. 10.1021/acsomega.9b00648
  • Gilmore RAJ, Misquitta AJ and Dove MT (2019). Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials. Taylor & Francis  Molecular Simulation  1-9. 10.1080/08927022.2019.1572139
  • Bowal K, Martin JW, Misquitta AJ and Kraft M (2019). Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics. Combustion Science and Technology  10.1080/00102202.2019.1565496


  • Misquitta AJ and Stone AJ (2018). ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure. Theoretical Chemistry Accounts  10.1007/s00214-018-2371-4
  • Van Vleet MJ, Misquitta AJ and Schmidt JR (2018). New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy. J Chem Theory Comput  vol. 14, (2) 739-758. 10.1021/acs.jctc.7b00851


  • Aina AA, Misquitta AJ and Price SL (2017). From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. J Chem Phys  vol. 147, (16) 161722-161722. 10.1063/1.4999789
  • Gao M, Misquitta AJ, Yang C, Todorov IT, Mutter A and Dove MT (2017). Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks. Royal Society of Chemistry  Molecular Systems Design & Engineering  10.1039/c7me00034k
  • Bertoni C, Slipchenko LV, Misquitta AJ and Gordon MS (2017). Multipole Moments in the Effective Fragment Potential Method. J Phys Chem A  vol. 121, (9) 2056-2067. 10.1021/acs.jpca.7b00682
  • Misquitta AJ (2017). Intermolecular Interactions. Handbook of Computational Chemistry  10.1007/978-3-319-27282-5_6


  • DREW AJ, wang K, Murahari P, Yokoyama , Misquitta , Dunstan and Heathcote (2016). Temporal mapping of photochemical reactions and molecular excited states with carbon specificity. Nature Publishing Group  Nature Materials  10.1038/nmat4816
  • Wang K, Schulz L, Willis M, Zhang S, Misquitta AJ and Drew AJ (2016). Spintronic and Electronic Phenomena in Organic Molecules Measured with μSR. Journal of The Physical Society of Japan  vol. 85, (9) 10.7566/JPSJ.85.091011
  • Misquitta AJ and Stone AJ (2016). Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer. J Chem Theory Comput  vol. 12, (9) 4184-4208. 10.1021/acs.jctc.5b01241
  • Misquitta AJ and Stone AJ (2016). Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer. Journal of Chemical Theory and Computation  vol. 12, (9) 4184-4208. 10.1021/acs.jctc.6b001241
  • Misquitta AJ and Stone AJ (2016). Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer. American Chemical Society  Journal of Chemical Theory and Computation 
  • Van Vleet MJ, Misquitta AJ, Stone AJ and Schmidt JR (2016). Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. J Chem Theory Comput  vol. 12, (8) 3851-3870. 10.1021/acs.jctc.6b00209
  • Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM and Goto H (2016). Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallogr B Struct Sci Cryst Eng Mater  vol. 72, (Pt 4) 439-459. 10.1107/S2052520616007447
  • Gao M, Misquitta AJ, H. N. Rimmer L and Dove MT (2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions  vol. 45, (10) 4289-4302. 10.1039/c5dt03508b



  • Misquitta AJ, Stone AJ and Fazeli F (2014). Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure. J Chem Theory Comput  vol. 10, (12) 5405-5418. 10.1021/ct5008444
  • Rob F, Misquitta AJ, Podeszwa R and Szalewicz K (2014). Localized overlap algorithm for unexpanded dispersion energies. J Chem Phys  vol. 140, (11) 10.1063/1.4867969


  • Misquitta AJ (2013). Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory. J. Chem. Theory Comput.  vol. 9, (12) 5313-5323. 10.1021/ct400704a
  • Fang H, Dove MT, Rimmer LHN and Misquitta AJ (2013). Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$. Physical Review B  vol. 88, 104306-104306. 10.1103/PhysRevB.88.104306


  • Griffiths GIG, Misquitta AJ, Fortes AD, Pickard CJ and Needs RJ (2012). High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory. J Chem Phys  vol. 137, (6) 10.1063/1.4737887
  • Totton TS, Misquitta AJ and Kraft M (2012). A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures. Phys Chem Chem Phys  vol. 14, (12) 4081-4094. 10.1039/c2cp23008a
  • Misquitta AJ (2012). Intermolecular Interactions. Handbook of Computational Chemistry  10.1007/978-94-007-0711-5_6


  • Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DWM, Hofmann F, Jose KVJ, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D and Orendt AM (2011). Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. Acta Crystallogr B  vol. 67, (Pt 6) 535-551. 10.1107/S0108768111042868
  • Totton TS, Misquitta AJ and Kraft M (2011). Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite. J Phys Chem A  vol. 115, (46) 13684-13693. 10.1021/jp208088s
  • Totton TS, Misquitta AJ and Kraft M (2011). A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons. Chem Phys Lett  vol. 510, (1-3) 154-160. 10.1016/j.cplett.2011.05.021


  • Misquitta AJ, Spencer J, Stone AJ and Alavi A (2010). Dispersion interactions between semiconducting wires. Phys Rev B  vol. 82, (7) 10.1103/PhysRevB.82.075312
  • Totton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ and Kraft M (2010). Modelling the internal structure of nascent soot particles. Combust Flame  vol. 157, (5) 909-914. 10.1016/j.combustflame.2009.11.013
  • Totton TS, Misquitta AJ and Kraft M (2010). A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons. J Chem Theory Comput  vol. 6, (3) 683-695. 10.1021/ct9004883


  • Stone AJ and Misquitta AJ (2009). Charge-transfer in Symmetry-Adapted Perturbation Theory. Chem Phys Lett  vol. 473, (1-3) 201-205. 10.1016/j.cplett.2009.03.073
  • Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DWM, Neumann MA, Leusen FJJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GWA, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J and Wolf AK (2009). Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test. Acta Crystallogr B  vol. 65, (Pt 2) 107-125. 10.1107/S0108768109004066


  • Misquitta AJ, Welch GWA, Stone AJ and Price SL (2008). A first principles prediction of the crystal structure of C6Br2ClFH2. Chem Phys Lett  vol. 456, (1-3) 105-109. 10.1016/j.cplett.2008.02.113
  • Welch GWA, Karamertzanis PG, Misquitta AJ, Stone AJ and Price SL (2008). Is the induction energy important for modeling organic crystals? J Chem Theory Comput  vol. 4, (3) 522-532. 10.1021/ct700270d
  • Misquitta AJ and Stone AJ (2008). Accurate induction energies for small organic molecules: 1. Theory. J Chem Theory Comput  vol. 4, (1) 7-18. 10.1021/ct700104t
  • Misquitta AJ, Stone AJ and Price SL (2008). Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies. J Chem Theory Comput  vol. 4, (1) 19-32. 10.1021/ct700105f
  • Misquitta AJ and Stone AJ (2008). Dispersion energies for small organic molecules: first row atoms. Mol Phys  vol. 106, (12-13) 1631-1643. 10.1080/00268970802258617



  • Misquitta AJ and Stone AJ (2006). Distributed polarizabilities obtained using a constrained density-fitting algorithm. J Chem Phys  vol. 124, (2) 10.1063/1.2150828


  • Misquitta AJ, Podeszwa R, Jeziorski B and Szalewicz K (2005). Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations. J Chem Phys  vol. 123, (21) 10.1063/1.2135288
  • Misquitta AJ and Szalewicz K (2005). Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers. J Chem Phys  vol. 122, (21) 10.1063/1.1924593




  • Murdachaew G, Misquitta AJ, Bukowski R and Szalewicz K (2001). Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculations. J Chem Phys  vol. 114, (2) 764-779. 10.1063/1.1331101


  • Misquitta AJ, Bukowski R and Szalewicz K (2000). Spectra of Ar-CO2 from ab initio potential energy surfaces. J Chem Phys  vol. 112, (12) 5308-5319. 10.1063/1.481120