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Dr Alston Misquitta

Lecturer in Condensed Matter and Materials Physics

Department School of Physics and Astronomy
 Temporary Building, Mile End
Telephone +44 (0)20 7882 3427
Email a.j.misquitta@qmul.ac.uk
Homepage http://ph.qmul.ac.uk/directory/a.j.misquitta

Research Keywords

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 CamCASP programs, the latter of which I am the lead author.

In brief, SAPT(DFT) (also known as DFT-SAPT) is an electronic structure method for calculation of intermolecular interaction energies that has a computational cost similar to MP2 but an accuracy close to CCSD(T) (one of the most advanced and accurate electronic structure methods that can be applied to moderately sized problems). 

Additionally, the interaction energy from SAPT(DFT) is naturally split into physical components, such as the electrostatic, exchange, polarization and dispersion energies. This, combined with accurate distributed molecular properties from the WSM method, allow the construction of analytic potentials and provide a deep insight into the physical processes of molecular aggregation.

I work on the development and application of these methods. Currently my projects include:

  • Potentials: Using SAPT(DFT) and the WSM methods to calculate very detailed intermolecular potentials. These include the effects of atomic anisotropy and polarizability.
  • Organic Crystals: These potentials can then be used to predict the most stable structures of small ro meduim-sized organic molecules. Together with the group of 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 Tim Totton, 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.

Key Publications

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

Misquitta AJ, Maezono R, Drummond ND, Stone AJ and Needs RJ (2014). Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires. Physical Review B  vol. 89, (4) 10.1103/PhysRevB.89.045140

Misquitta AJ (2013). Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory. J. Chem. Theory Comput.  vol. 9, (12) 5313-5323. 10.1021/ct400704a

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

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

2017

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

2016

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 ?SR. 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

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

Gao M, Misquitta AJ, Rimmer LHN and Dove MT (2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Trans  vol. 45, (10) 4289-4302. 10.1039/c5dt03508b

2014

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, Maezono R, Drummond ND, Stone AJ and Needs RJ (2014). Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires. Physical Review B  vol. 89, (4) 10.1103/PhysRevB.89.045140

2013

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

2012

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

2011

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 and Kazantsev AV (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

2010

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

2009

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 and Leusen FJJ (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

2008

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). Dispersion energies for small organic molecules: first row atoms. Mol Phys  vol. 106, (12-13) 1631-1643. 10.1080/00268970802258617

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). Accurate induction energies for small organic molecules: 1. Theory. J Chem Theory Comput  vol. 4, (1) 7-18. 10.1021/ct700104t

2007

Stone AJ and Misquitta AJ (2007). Atom-atom potentials from ab initio calculations. Int Rev Phys Chem  vol. 26, (1) 193-222. 10.1080/01442350601081931

2006

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

2005

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

2003

Misquitta AJ, Jeziorski B and Szalewicz K (2003). Dispersion energy from density-functional theory description of monomers. Phys Rev Lett  vol. 91, (3) 10.1103/PhysRevLett.91.033201

2002

Misquitta AJ and Szalewicz K (2002). Intermolecular forces from asymptotically corrected density functional description of monomers. Chem Phys Lett  vol. 357, (3-4) 301-306. 10.1016/S0009-2614(02)00533-X

2001

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

2000

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

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