Dr Alston Misquitta
Senior Lecturer
School of Physical and Chemical Sciences
Queen Mary University of London
Queen Mary University of London
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.Publications
2024
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic ParametersCheng Z, Bi H, Liu S, Chen J, Misquitta AJ and Yu K
Journal of Chemical Theory and Computation, American Chemical Society (Acs) vol. 20 (13), 5598-5608.
18-06-2024
2023
Performance of point charge embedding schemes for excited states in molecular organic crystalsSidat A, Ingham M, Rivera M, Misquitta AJ and Crespo-Otero R
The Journal of Chemical Physics, Aip Publishing vol. 159 (24)
27-12-2023
2022
High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticlesTan L, Sapelkin AV, Misquitta AJ, Bull CL, Lin H, Tian H, Huang H and Dove MT
Applied Physics Letters, Aip Publishing vol. 120 (23)
06-06-2022
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazoleSidat A, Hernández FJ, Stojanović L, Misquitta AJ and Crespo-Otero R
Physical Chemistry Chemical Physics, Royal Society of Chemistry (Rsc) vol. 24 (48), 29437-29450.
01-01-2022
2021
Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopyJingliang 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
Nature Materials, Springer Nature vol. 21 (10), 1110-1110.
10-05-2021
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force FieldsNaseem-Khan S, Gresh N, Misquitta AJ and Piquemal J-P
Journal of Chemical Theory and Computation, American Chemical Society (Acs) vol. 17 (5), 2759-2774.
20-04-2021
A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction.Aina AA, Misquitta AJ and Price SL
Journal of Chemical Physics, Aip Publishing vol. 154 (9), 094123-094123.
07-03-2021
2020
Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulationsLiu T, Misquitta AJ, Abrahams I and Dennis TJS
Carbon, Elsevier vol. 173, 891-900.
18-11-2020
2019
First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water.Gilmore RAJ, Dove MT and Misquitta AJ
Journal of Chemical Theory and Computation, American Chemical Society vol. 16 (1), 224-242.
26-11-2019
Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure SearchingTan L, Pickard CJ, Yu K, Sapelkin A, Misquitta AJ and Dove MT
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, American Chemical Society
11-11-2019
X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide.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
Nanoscale
30-10-2019
Nine questions on energy decomposition analysis.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, et al.
J Comput Chem vol. 40 (26), 2248-2283.
28-06-2019
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling.Aina AA, Misquitta AJ, Phipps MJS and Price SL
Acs Omega, American Chemical Society vol. 4 (5), 8614-8625.
31-05-2019
Density-functional-based methods for calculations of intermolecular forcesSzalewicz K, Podeszwa R, Misquitta A and Jeziorski B
In International Conference of Computational Methods in Sciences and Engineering 2004 (Iccmse 2004), Taylor & Francis 1033-1036.
29-04-2019
Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentialsGilmore RAJ, Misquitta AJ and Dove MT
Molecular Simulation, Taylor & Francis, 1-9.
01-02-2019
Ion-Induced Soot Nucleation Using a New Potential for Curved AromaticsBowal K, Martin JW, Misquitta AJ and Kraft M
Combustion Science and Technology
21-01-2019
Improvements in symmetry-adapted perturbation theory (SAPT): Accurate separation of polarization and charge transfer termsKhan SN, Gresh N, Misquitta A and Piquemal J-P
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 258
01-01-2019
Ab initio force fields for water: The multifaceted roles of atomic charge density anisotropyVan Vleet M, Schmidt J and Misquitta A
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 257
01-01-2019
2018
ISA-Pol: Distributed polarizabilities and dispersion models from a
basis-space implementation of the iterated stockholder atoms procedureMisquitta AJ and Stone AJ
Theoretical Chemistry Accounts
31-10-2018
X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphideTan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Zhang B, Zhu T, Riehle FS, Han S, Yu K and Dove MT
08-06-2018
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy.Van Vleet MJ, Misquitta AJ and Schmidt JR
J Chem Theory Comput vol. 14 (2), 739-758.
13-02-2018
2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine.Aina AA, Misquitta AJ and Price SL
J Chem Phys vol. 147 (16), 161722-161722.
28-08-2017
Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworksGao M, Misquitta AJ, Yang C, Todorov IT, Mutter A and Dove MT
Molecular Systems Design & Engineering, Royal Society of Chemistry
19-07-2017
Structural Identification of 11 of the 19 Isomers of the Opv Acceptor Bispcbm Via 13c NMR and UV-Vis Absorption Spectroscopy, and Cyclic Voltammetry, Coupled with DFT SimulationsLiu T, Misquitta AJ, Abrahams I and Dennis J
Ecs Meeting Abstracts, The Electrochemical Society vol. MA2017-01 (7), 593-593.
15-04-2017
Multipole Moments in the Effective Fragment Potential Method.Bertoni C, Slipchenko LV, Misquitta AJ and Gordon MS
J Phys Chem A vol. 121 (9), 2056-2067.
09-03-2017
Intermolecular InteractionsMisquitta AJ
In Handbook of Computational Chemistry, Springer Nature 295-335.
01-01-2017
2016
Temporal mapping of photochemical reactions and molecular excited states with carbon specificityDREW AJ, wang K, Murahari P, Yokoyama , Misquitta , Dunstan and Heathcote
Nature Materials, Nature Publishing Group
12-12-2016
Spintronic and Electronic Phenomena in Organic Molecules Measured with μSRWang K, Schulz L, Willis M, Zhang S, Misquitta AJ and Drew AJ
Journal of The Physical Society of Japan vol. 85 (9)
15-09-2016
Ab Initio Atom-Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer.Misquitta AJ and Stone AJ
J Chem Theory Comput vol. 12 (9), 4184-4208.
13-09-2016
Ab Initio Atom-Atom Potentials Using CAMCASP: Theory and Application to Many-Body Models for the Pyridine DimerMisquitta AJ and Stone AJ
Journal of Chemical Theory and Computation vol. 12 (9), 4184-4208.
01-09-2016
Ab initio atom-atom potentials using CamCASP: Many-body potentials for
the pyridine dimerMisquitta AJ and Stone AJ
Journal of Chemical Theory and Computation, American Chemical Society
23-08-2016
Beyond Born-Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields.Van Vleet MJ, Misquitta AJ, Stone AJ and Schmidt JR
J Chem Theory Comput vol. 12 (8), 3851-3870.
09-08-2016
Report on the sixth blind test of organic crystal structure prediction methods.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, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater vol. 72 (Pt 4), 439-459.
01-08-2016
Molecular dynamics simulation study of various zeolitic imidazolate framework structuresGao M, Misquitta AJ, Rimmer LHN and Dove MT
Dalton Transactions, Royal Society of Chemistry (Rsc) vol. 45 (10), 4289-4302.
01-01-2016
2015
Intermolecular InteractionsMisquitta AJ
In Handbook of Computational Chemistry, Springer Nature 1-42.
01-01-2015
2014
Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure.Misquitta AJ, Stone AJ and Fazeli F
J Chem Theory Comput vol. 10 (12), 5405-5418.
09-12-2014
Localized overlap algorithm for unexpanded dispersion energies.Rob F, Misquitta AJ, Podeszwa R and Szalewicz K
J Chem Phys vol. 140 (11)
21-03-2014
Anomalous nonadditive dispersion interactions in systems of three one-dimensional wiresMisquitta AJ, Maezono R, Drummond ND, Stone AJ and Needs RJ
Physical Review B, American Physical Society (Aps) vol. 89 (4)
29-01-2014
2013
Charge-transfer from Regularized Symmetry-Adapted Perturbation TheoryMisquitta AJ
J. Chem. Theory Comput. vol. 9 (12), 5313-5323.
10-12-2013
Simulation study of pressure and temperature dependence of the negative
thermal expansion in Zn(CN)$_2$Fang H, Dove MT, Rimmer LHN and Misquitta AJ
Physical Review B vol. 88, 104306-104306.
23-09-2013
2012
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory.Griffiths GIG, Misquitta AJ, Fortes AD, Pickard CJ and Needs RJ
J Chem Phys vol. 137 (6)
14-08-2012
A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures.Totton TS, Misquitta AJ and Kraft M
Phys Chem Chem Phys vol. 14 (12), 4081-4094.
28-03-2012
Intermolecular InteractionsMisquitta AJ
In Handbook of Computational Chemistry, Springer Nature 157-193.
01-01-2012
2011
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.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, et al.
Acta Crystallogr B vol. 67 (Pt 6), 535-551.
01-12-2011
Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite.Totton TS, Misquitta AJ and Kraft M
J Phys Chem A vol. 115 (46), 13684-13693.
24-11-2011
A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbonsTotton TS, Misquitta AJ and Kraft M
Chem Phys Lett vol. 510 (1-3), 154-160.
24-06-2011
Local symmetry-adapted perturbation theorySzalewicz K, Rob F, Cencek W, Misquitta AJ and Podeszwa R
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 241
27-03-2011
2010
Dispersion interactions between semiconducting wiresMisquitta AJ, Spencer J, Stone AJ and Alavi A
Phys Rev B vol. 82 (7)
12-08-2010
Modelling the internal structure of nascent soot particlesTotton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ and Kraft M
Combust Flame vol. 157 (5), 909-914.
01-05-2010
A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic HydrocarbonsTotton TS, Misquitta AJ and Kraft M
J Chem Theory Comput vol. 6 (3), 683-695.
01-03-2010
2009
Charge-transfer in Symmetry-Adapted Perturbation TheoryStone AJ and Misquitta AJ
Chem Phys Lett vol. 473 (1-3), 201-205.
29-04-2009
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, 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, et al.
Acta Crystallogr B vol. 65 (Pt 2), 107-125.
01-04-2009
2008
A first principles prediction of the crystal structure of C6Br2ClFH2Misquitta AJ, Welch GWA, Stone AJ and Price SL
Chem Phys Lett vol. 456 (1-3), 105-109.
21-04-2008
Is the induction energy important for modeling organic crystals?Welch GWA, Karamertzanis PG, Misquitta AJ, Stone AJ and Price SL
J Chem Theory Comput vol. 4 (3), 522-532.
01-03-2008
Accurate induction energies for small organic molecules: 1. TheoryMisquitta AJ and Stone AJ
J Chem Theory Comput vol. 4 (1), 7-18.
01-01-2008
Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energiesMisquitta AJ, Stone AJ and Price SL
J Chem Theory Comput vol. 4 (1), 19-32.
01-01-2008
Dispersion energies for small organic molecules: first row atomsMisquitta AJ and Stone AJ
Mol Phys vol. 106 (12-13), 1631-1643.
01-01-2008
2007
Atom-atom potentials from ab initio calculationsStone AJ and Misquitta AJ
Int Rev Phys Chem vol. 26 (1), 193-222.
01-01-2007
2006
Distributed polarizabilities obtained using a constrained density-fitting algorithm.Misquitta AJ and Stone AJ
J Chem Phys vol. 124 (2)
14-01-2006
2005
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations.Misquitta AJ, Podeszwa R, Jeziorski B and Szalewicz K
J Chem Phys vol. 123 (21)
01-12-2005
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers.Misquitta AJ and Szalewicz K
J Chem Phys vol. 122 (21)
01-06-2005
2004
Interaction energies from a symmetry-adapted perturbation theory based on density functional theory.Misquitta AJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 228, U201-U201.
22-08-2004
Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory.Tchoukova E and Misquitta AJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 228, U253-U253.
22-08-2004
Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers.Podeszwa R, Misquitta AJ and Szalewicz K
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 228, U263-U263.
22-08-2004
2003
Dispersion energy from density-functional theory description of monomers.Misquitta AJ, Jeziorski B and Szalewicz K
Phys Rev Lett vol. 91 (3)
18-07-2003
2002
Intermolecular forces from asymptotically corrected density functional description of monomersMisquitta AJ and Szalewicz K
Chem Phys Lett vol. 357 (3-4), 301-306.
10-05-2002
2001
Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculationsMurdachaew G, Misquitta AJ, Bukowski R and Szalewicz K
J Chem Phys vol. 114 (2), 764-779.
08-01-2001
2000
Spectra of Ar-CO2 from ab initio potential energy surfacesMisquitta AJ, Bukowski R and Szalewicz K
J Chem Phys vol. 112 (12), 5308-5319.
22-03-2000
Grants
Grants of specific relevance to the Centre for Chemical ResearchPhysics, Accuracy and Machine Learning: Towards the next-generation of Molecular Potentials - MisquittaAlston Misquitta and Rachel Crespo Otero
£265,251 EPSRC - EU Scheme
01-02-2023 - 31-01-2027