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Dr Alston Misquitta


Lecturer in Condensed Matter and Materials Physics

Telephone: 020 7882 3427
Room Number: G.O. Jones Building, Room 216


Research Interests:

A. Research Summary

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 SAPT and 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. Sally Price (UCL) and 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 very recent work I have done with Ali Alavi, James Spencer and Anthony Stone. This has opened up a lot of possibilities as small-gap systems like carbon nanotubes and organic molecular wires are the basic components of a lot of work on nano-fabrication and nano-devices.
  • Dispersion-corrected DFT: I am also currently working on very accurate dispersion corrections for DFT methods specifically applicable to water ice. My goal here is to achieve far higher accuracies than has been possible so far. The SAPT(DFT) and WSM methods are crucial here as I derive all parameters based on theory alone. This work, which is in it's final stages, can be readily extended to other systems.
  • Soot: Soot particles are aggregates of polyaromatic
    hydrocarbons (planar molecules of carbon and hydrogen atoms). Even at 2000K, the temperature in a petrol engine, the attractions between
    such molecules can be strong enough to cause them to aggregate, forming elementary soot particles. In collaboration with  Tim Totton, Markus Kraft (both in Chemical Engineering) and 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.

B. Click here for Full Publication List

C. Selected Articles

A. J. Misquitta, J. Spencer, A. J. Stone and A. Alavi. Dispersion interactions between semi-conducting wires, Phys. Rev. B, 82, 075312-7 (2010).

A. J. Misquitta, G. W. A. Welch, A. J. Stone and S. L. Price. A first principles prediction of the crystal structure of C6Br2ClFH2, Chem. Phys. Lett. 456, 105(2008).

A. J. Stone and A. J. Misquitta. Atom-atom potentials from ab initio calculations, Int. Rev. Phys. Chem. 26, 193(2007).

A. J. Misquitta, B. Jeziorski, and K. Szalewicz. Dispersion energy from density-functional theory description of monomers, Phys. Rev. Lett. 91, 033201(2003).

A. J. Misquitta and K. Szalewicz. Intermolecular forces from asymptotically corrected density functional description of monomers, Chem. Phys. Lett. 357, 301(2002).

D. Software

CamCASP is a collection of scripts and programs for the calculation ab initio of distributed multipoles, polarizabilities, dispersion coefficients and repulsion parameters for individual molecules, and interaction energies between pairs of molecules using SAPT(DFT). Authors: A. J. Misquitta and A. J. Stone. Web site:

SAPT2008: An Ab Initio Program for Many-Body Symmetry-Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies. Web site: szalewic/SAPT.



Multipole Moments in the Effective Fragment Potential Method.
Bertoni C, Slipchenko LV, Misquitta AJ et al.
J Phys Chem A, Volume 121, issue 9, page 2056, 9th March 2017.
DOI: 10.1021/acs.jpca.7b00682


Temporal mapping of photochemical reactions and molecular excited states with carbon specificity
DREW AJ, wang K, Murahari P et al.
Nature Materials, 12th December 2016.
DOI: 10.1038/nmat4816

Spintronic and Electronic Phenomena in Organic Molecules Measured with ╬╝SR
Wang K, Schulz L, Willis M et al.
Journal of the Physical Society of Japan, Volume 85, issue 9, 15th September 2016.
DOI: 10.7566/JPSJ.85.091011

Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.
Misquitta AJ, Stone AJ
J Chem Theory Comput, Volume 12, issue 9, page 4184, 13th September 2016.
DOI: 10.1021/acs.jctc.5b01241

Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine Dimer
Misquitta AJ, Stone AJ
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Volume 12, issue 9, page 4184, 1st September 2016.
DOI: 10.1021/acs.jctc.6b001241

Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields.
Van Vleet MJ, Misquitta AJ, Stone AJ et al.
J Chem Theory Comput, Volume 12, issue 8, page 3851, 9th August 2016.
DOI: 10.1021/acs.jctc.6b00209

Molecular dynamics simulation study of various zeolitic imidazolate framework structures.
Gao M, Misquitta AJ, Rimmer LHN et al.
Dalton Trans, Volume 45, issue 10, page 4289, 14th March 2016.
DOI: 10.1039/c5dt03508b


Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure.
Misquitta AJ, Stone AJ, Fazeli F
J Chem Theory Comput, Volume 10, issue 12, page 5405, 9th December 2014.
DOI: 10.1021/ct5008444

Localized overlap algorithm for unexpanded dispersion energies.
Rob F, Misquitta AJ, Podeszwa R et al.
J Chem Phys, Volume 140, issue 11, page 114304, 21st March 2014.
DOI: 10.1063/1.4867969

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires
Misquitta AJ, Maezono R, Drummond ND et al.
PHYSICAL REVIEW B, Volume 89, issue 4, 29th January 2014.
DOI: 10.1103/PhysRevB.89.045140


Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory
Misquitta AJ
J. Chem. Theory Comput., Volume 9, issue 12, page 5313, 10th December 2013.
DOI: 10.1021/ct400704a

Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$
Fang H, Dove MT, Rimmer LHN et al.
Physical Review B, Volume 88, page 104306, 23rd September 2013.
DOI: 10.1103/PhysRevB.88.104306


High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory.
Griffiths GIG, Misquitta AJ, Fortes AD et al.
J Chem Phys, Volume 137, issue 6, page 064506, 14th August 2012.
DOI: 10.1063/1.4737887

A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures.
Totton TS, Misquitta AJ, Kraft M
Phys Chem Chem Phys, Volume 14, issue 12, page 4081, 28th March 2012.
DOI: 10.1039/c2cp23008a


Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Bardwell DA, Adjiman CS, Arnautova YA et al.
Acta Crystallogr B, Volume 67, issue Pt 6, page 535, 1st December 2011.
DOI: 10.1107/S0108768111042868

Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite.
Totton TS, Misquitta AJ, Kraft M
J Phys Chem A, Volume 115, issue 46, page 13684, 24th November 2011.
DOI: 10.1021/jp208088s

A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons
Totton TS, Misquitta AJ, Kraft M
CHEM PHYS LETT, Volume 510, issue 1-3, page 154, 24th June 2011.
DOI: 10.1016/j.cplett.2011.05.021

Local symmetry-adapted perturbation theory
Szalewicz K, Rob F, Cencek W et al.


Dispersion interactions between semiconducting wires
Misquitta AJ, Spencer J, Stone AJ et al.
PHYS REV B, Volume 82, issue 7, 12th August 2010.
DOI: 10.1103/PhysRevB.82.075312

Modelling the internal structure of nascent soot particles
Totton TS, Chakrabarti D, Misquitta AJ et al.
COMBUST FLAME, Volume 157, issue 5, page 909, 1st May 2010.
DOI: 10.1016/j.combustflame.2009.11.013

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons
Totton TS, Misquitta AJ, Kraft M
J CHEM THEORY COMPUT, Volume 6, issue 3, page 683, 1st March 2010.
DOI: 10.1021/ct9004883


Charge-transfer in Symmetry-Adapted Perturbation Theory
Stone AJ, Misquitta AJ
CHEM PHYS LETT, Volume 473, issue 1-3, page 201, 29th April 2009.
DOI: 10.1016/j.cplett.2009.03.073

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Day GM, Cooper TG, Cruz-Cabeza AJ et al.
Acta Crystallogr B, Volume 65, issue Pt 2, page 107, 1st April 2009.
DOI: 10.1107/S0108768109004066


A first principles prediction of the crystal structure of C6Br2ClFH2
Misquitta AJ, Welch GWA, Stone AJ et al.
CHEM PHYS LETT, Volume 456, issue 1-3, page 105, 21st April 2008.
DOI: 10.1016/j.cplett.2008.02.113

Is the induction energy important for modeling organic crystals?
Welch GWA, Karamertzanis PG, Misquitta AJ et al.
J CHEM THEORY COMPUT, Volume 4, issue 3, page 522, 1st March 2008.
DOI: 10.1021/ct700270d

Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies
Misquitta AJ, Stone AJ, Price SL
J CHEM THEORY COMPUT, Volume 4, issue 1, page 19, 1st January 2008.
DOI: 10.1021/ct700105f

Accurate induction energies for small organic molecules: 1. Theory
Misquitta AJ, Stone AJ
J CHEM THEORY COMPUT, Volume 4, issue 1, page 7, 1st January 2008.
DOI: 10.1021/ct700104t

Dispersion energies for small organic molecules: first row atoms
Misquitta AJ, Stone AJ
MOL PHYS, Volume 106, issue 12-13, page 1631, 1st January 2008.
DOI: 10.1080/00268970802258617


Atom-atom potentials from ab initio calculations
Stone AJ, Misquitta AJ
INT REV PHYS CHEM, Volume 26, issue 1, page 193, 1st January 2007.
DOI: 10.1080/01442350601081931


Distributed polarizabilities obtained using a constrained density-fitting algorithm.
Misquitta AJ, Stone AJ
J Chem Phys, Volume 124, issue 2, page 024111, 14th January 2006.
DOI: 10.1063/1.2150828


Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations.
Misquitta AJ, Podeszwa R, Jeziorski B et al.
J Chem Phys, Volume 123, issue 21, page 214103, 1st December 2005.
DOI: 10.1063/1.2135288

Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers.
Misquitta AJ, Szalewicz K
J Chem Phys, Volume 122, issue 21, page 214109, 1st June 2005.
DOI: 10.1063/1.1924593


Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory.
Tchoukova E, Misquitta AJ

Interaction energies from a symmetry-adapted perturbation theory based on density functional theory.
Misquitta AJ

Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers.
Podeszwa R, Misquitta AJ, Szalewicz K


Dispersion energy from density-functional theory description of monomers.
Misquitta AJ, Jeziorski B, Szalewicz K
Phys Rev Lett, Volume 91, issue 3, page 033201, 18th July 2003.
DOI: 10.1103/PhysRevLett.91.033201


Intermolecular forces from asymptotically corrected density functional description of monomers
Misquitta AJ, Szalewicz K
CHEM PHYS LETT, Volume 357, issue 3-4, page 301, 10th May 2002.
DOI: 10.1016/S0009-2614(02)00533-X


Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculations
Murdachaew G, Misquitta AJ, Bukowski R et al.
J CHEM PHYS, Volume 114, issue 2, page 764, 8th January 2001.
DOI: 10.1063/1.1331101


Spectra of Ar-CO2 from ab initio potential energy surfaces
Misquitta AJ, Bukowski R, Szalewicz K
J CHEM PHYS, Volume 112, issue 12, page 5308, 22nd March 2000.
DOI: 10.1063/1.481120


Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer
Misquitta AJ, Stone AJ

Report on the sixth blind test of organic crystal structure prediction methods.
Reilly AM, Cooper RI, Adjiman CS et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater, Volume 72, issue Pt 4, page 439, DOI: 10.1107/S2052520616007447

PhD Supervision

This is not an exhaustive list and I would be happy to discuss other project possibilities.

Project Title
A new generation of interaction models
Ab initio methods for electronic charge-transfer
Interaction energy models based on the denstiy


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