Dr Alston Misquitta
Senior Lecturer
School of Physical and Chemical Sciences
Queen Mary University of London
Queen Mary University of London
Research
Intermolecular interactions, Theory and method development, symmetry-adapted perturbation theory, model development, molecular properties, machine learning
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), the Misquitta-Williams-Stone (WSM) method for molecular properties, the basis-space iterated stockholder atoms (BS-ISA) algorithm, and a distributed polarizability method based on BS-ISA called ISA-Pol.I also work on putting all of these methods together into models that can be used for molecular simulations. Some of these models are dedicated to specified systems (water, pyridine, TNB, water..methane, etc) while others are more general force-fields (Slater-FF, MASTIFF).
These methods are integrated into the CamCASP electronic structure program (github.com/ajmisquitta/camcasp-bin).
Currently I am involved in a large collaboration under the PHYMOL project funded by UKRI and Horizon Europe. Here we seek to find new ways to model molecular interactions in systems containing flexible molecules (Bruno Von Bruening), to find an alternative to SAPT that allows molecules to respond to each other in a variational manner while yet allowing a SAPT-like perturbation theory to build up accurate intermolecular interactions (Edoardo Vanich, Humahuti Dihingia, Piotr Zuchowski, Konrad Patkowski, Jean-Philip Piquemal, Bartosz Tyrcha).
Publications
Publications of specific relevance to the Centre for Experimental Physics and Quantum Technology2026
Is the Atomic Quadrupole Moment of a Carbon Atom in Graphene Zero? The Case for a Rational Definition of the Properties of Atoms in a MoleculeThe Journal of Physical Chemistry Letters, American Chemical Society (Acs) vol. 17 (4), 1000-1008.
13-01-2026
2025
Is the atomic quadrupole moment of a carbon atom in graphene zero?: The case for a rational definition of the properties of atoms in a moleculeMulvey DM Jordan KD Misquitta AJ
In Arxiv
27-11-2025
Multi-center decomposition of molecular densities: A numerical perspectiveCheng Y Cancès E Ehrlacher V Stamm B
The Journal of Chemical Physics, Aip Publishing vol. 162 (7)
18-02-2025
2024
Multi-center decomposition of molecular densities: A numerical perspectiveCheng Y Cancès E Ehrlacher V Misquitta AJ Stamm B
In Arxiv
24-10-2024
Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic ParametersCheng Z Bi H Liu S Chen J
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
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
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
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 et al.
Nature Materials, Springer Nature vol. 21 (10), 1110-1110.
10-05-2021
Assessment of SAPT and Supermolecular EDAs Approaches for the Development of Separable and Polarizable force fieldsNaseem-Khan S Gresh N
In Arxiv
25-04-2021
Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force FieldsNaseem-Khan S Gresh N
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 predictionAina AA Misquitta AJ Price SL
The Journal of Chemical Physics, Aip Publishing vol. 154 (9)
05-03-2021
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 Dennis TJS
Carbon, Elsevier vol. 173, 891-900.
01-03-2021
2019
First-Principles Many-Body Nonadditive Polarization Energies from Monomer and Dimer Calculations Only: A Case Study on Water.Gilmore RAJ Dove MT Misquitta AJ
Journal of Chemical Theory and Computation, American Chemical Society (Acs) 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
The Journal of Physical Chemistry C, American Chemical Society (Acs) vol. 123 (48), 29370-29378.
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 et al.
Nanoscale
30-10-2019
First-principles many-body non-additive polarization energies from monomer and dimer calculations only : A case study on waterGilmore RAJ Dove MT Misquitta AJ
In Arxiv
13-08-2019
Nine questions on energy decomposition analysisAndrés J Ayers PW Boto RA Carbó‐Dorca R Chermette H Cioslowski J Contreras‐García J Cooper DL et al.
Journal of Computational Chemistry, Wiley vol. 40 (26), 2248-2283.
28-06-2019
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and ModelingAina AA Misquitta AJ Phipps MJS Price SL
Acs Omega, American Chemical Society (Acs) vol. 4 (5), 8614-8625.
16-05-2019
Density-functional-based methods for calculations of intermolecular forcesSzalewicz K Podeszwa R Misquitta A
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 Dove MT
Molecular Simulation, Taylor & Francis vol. 47 (2-3), 161-169.
01-02-2019
Ion-Induced Soot Nucleation Using a New Potential for Curved AromaticsBowal K Martin JW Misquitta AJ Kraft M
Combustion Science and Technology, Taylor & Francis vol. 191 (5-6), 747-765.
21-01-2019
Improvements in symmetry-adapted perturbation theory (SAPT): Accurate separation of polarization and charge transfer termsKhan SN Gresh N Misquitta A 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
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 Stone AJ
Theoretical Chemistry Accounts, Springer Nature vol. 137 (11)
31-10-2018
ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedureMisquitta AJ Stone AJ
In Arxiv
31-08-2018
New angles on standard force fields: towards a general approach for treating atomic-level anisotropyVan Vleet MJ Misquitta AJ
In Arxiv
18-07-2018
X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphideTan L Sapelkin A Fang L Wilson RM Zhang B Zhu T
08-06-2018
New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy.Van Vleet MJ Misquitta AJ
J Chem Theory Comput vol. 14 (2), 739-758.
13-02-2018
2017
From dimers to the solid-state: Distributed intermolecular force-fields for pyridineAina AA Misquitta AJ Price SL
The Journal of Chemical Physics, Aip Publishing vol. 147 (16)
28-08-2017
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
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 Gordon MS
J Phys Chem A vol. 121 (9), 2056-2067.
09-03-2017
Molecular dynamics study of CO 2 absorption and desorption in zinc imidazolate frameworksGao M Misquitta AJ Yang C Todorov IT Mutter A Dove MT
Molecular Systems Design & Engineering, Royal Society of Chemistry (Rsc) vol. 2 (4), 457-469.
01-01-2017
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 specificityWang K Murahari P Yokoyama K Lord JS Pratt FL He J Schulz L Willis M et al.
Nature Materials, Springer Nature vol. 16 (4), 467-473.
12-12-2016
Spintronic and Electronic Phenomena in Organic Molecules Measured with μSRWang K Schulz L Willis M Zhang S Misquitta AJ 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 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 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
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
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 et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater vol. 72 (Pt 4), 439-459.
01-08-2016
Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fieldsVan Vleet MJ Misquitta AJ Stone AJ
In Arxiv
02-06-2016
Ab initio atom-atom potentials using CamCASP: Theory and application to multipole models for the pyridine dimerMisquitta AJ Stone AJ
In Arxiv
01-06-2016
Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimerMisquitta AJ Stone AJ
In Arxiv
01-06-2016
Molecular dynamics simulation study of various zeolitic imidazolate framework structuresGao M Misquitta AJ Rimmer LHN
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
J Chem Theory Comput vol. 10 (12), 5405-5418.
09-12-2014
Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedureMisquitta AJ Stone AJ
In Arxiv
20-09-2014
Localized overlap algorithm for unexpanded dispersion energies.Rob F Misquitta AJ Podeszwa R
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 Needs RJ
Physical Review B, American Physical Society (Aps) vol. 89 (4)
29-01-2014
Anomalous non-additive dispersion interactions in systems of three one-dimensional wiresMisquitta AJ Maezono R Stone AJ Needs RJ
In Arxiv
09-01-2014
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
Physical Review B vol. 88, 104306-104306.
23-09-2013
Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$Fang H Rimmer LHN Misquitta AJ
In Arxiv
13-09-2013
Charge-transfer from Regularized Symmetry-Adapted Perturbation TheoryMisquitta AJ
In Arxiv
06-08-2013
2012
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory.Griffiths GIG Misquitta AJ Fortes AD
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
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
High pressure ionic and molecular crystals of ammonia monohydrate within density functional theoryGriffiths GIG Misquitta AJ Fortes AD Pickard CJ
In Arxiv
12-12-2011
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 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
J Phys Chem A vol. 115 (46), 13684-13693.
24-11-2011
A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbonsTotton TS Kraft M
Chem Phys Lett vol. 510 (1-3), 154-160.
24-06-2011
Local symmetry-adapted perturbation theorySzalewicz K Rob F Cencek W
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. vol. 241
27-03-2011
2010
Dispersion interactions between semiconducting wiresMisquitta AJ Spencer J Stone AJ
Phys Rev B vol. 82 (7)
12-08-2010
Dispersion interactions between semiconducting wiresMisquitta AJ Spencer J Stone AJ
In Arxiv
20-07-2010
Modelling the internal structure of nascent soot particlesTotton TS Chakrabarti D Misquitta AJ Sander M Wales DJ
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
J Chem Theory Comput vol. 6 (3), 683-695.
01-03-2010
2009
Charge-transfer in Symmetry-Adapted Perturbation TheoryStone 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 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
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
J Chem Theory Comput vol. 4 (3), 522-532.
01-03-2008
Accurate induction energies for small organic molecules: 1. TheoryMisquitta AJ 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 Price SL
J Chem Theory Comput vol. 4 (1), 19-32.
01-01-2008
Dispersion energies for small organic molecules: first row atomsMisquitta AJ Stone AJ
Mol Phys vol. 106 (12-13), 1631-1643.
01-01-2008
2007
Atom-atom potentials from ab initio calculationsStone AJ 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
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
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 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
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 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 Szalewicz K
Phys Rev Lett vol. 91 (3)
18-07-2003
2002
Intermolecular forces from asymptotically corrected density functional description of monomersMisquitta AJ 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
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
J Chem Phys vol. 112 (12), 5308-5319.
22-03-2000
Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazoleSidat A Hernández FJ Stojanovic L Misquitta AJ Crespo-Otero R
In Chemrxiv
Developing Differentiable Long-Range Force Field for Proteins with E(3) Neural Network Predicted Asymptotic ParametersCheng Z Bi H Liu S Chen J Misquitta AJ Yu K
In Chemrxiv
Grants
Grants of specific relevance to the Centre for Experimental Physics and Quantum TechnologyPhysics, 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
Research Group
PhD Students
- Bruno Von Brüning
Ccmp Project
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