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
Cheng Z, Bi H, Liu S, Chen J, Misquitta AJ and Yu K (2024). Developing a Differentiable Long-Range Force Field for Proteins with E(3) Neural Network-Predicted Asymptotic Parameters. Journal of Chemical Theory and Computation, American Chemical Society (ACS) vol. 20 (13), 5598-5608. 18-06-2024
2023
Sidat A, Ingham M, Rivera M, Misquitta AJ and Crespo-Otero R (2023). Performance of point charge embedding schemes for excited states in molecular organic crystals. The Journal of Chemical Physics, AIP Publishing vol. 159 (24) 27-12-2023
2022
Tan L, Sapelkin AV, Misquitta AJ, Bull CL, Lin H, Tian H, Huang H and Dove MT (2022). High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles. Applied Physics Letters, AIP Publishing vol. 120 (23) 06-06-2022
Sidat A, Hernández FJ, Stojanović L, Misquitta AJ and Crespo-Otero R (2022). Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole. Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC) vol. 24 (48), 29437-29450. 01-01-2022
2021
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, Springer Nature vol. 21 (10), 1110-1110. 10-05-2021
Naseem-Khan S, Gresh N, Misquitta AJ and Piquemal J-P (2021). Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of Chemical Theory and Computation, American Chemical Society (ACS) vol. 17 (5), 2759-2774. 20-04-2021
Aina AA, Misquitta AJ and Price SL (2021). A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. Journal of Chemical Physics, AIP Publishing vol. 154 (9), 094123-094123. 07-03-2021
2020
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. Carbon, Elsevier vol. 173, 891-900. 18-11-2020
2019
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. Journal of Chemical Theory and Computation, American Chemical Society vol. 16 (1), 224-242. 26-11-2019
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. 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
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 30-10-2019
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. (2019). Nine questions on energy decomposition analysis. J Comput Chem vol. 40 (26), 2248-2283. 28-06-2019
Aina AA, Misquitta AJ, Phipps MJS and Price SL (2019). Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. ACS Omega, American Chemical Society vol. 4 (5), 8614-8625. 31-05-2019
Szalewicz K, Podeszwa R, Misquitta A and Jeziorski B (2019). Density-functional-based methods for calculations of intermolecular forces. International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) 1033-1036. 29-04-2019
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. Molecular Simulation, Taylor & Francis, 1-9. 01-02-2019
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 21-01-2019
Khan SN, Gresh N, Misquitta A and Piquemal J-P (2019). Improvements in symmetry-adapted perturbation theory (SAPT): Accurate separation of polarization and charge transfer terms. 01-01-2019
Van Vleet M, Schmidt J and Misquitta A (2019). Ab initio force fields for water: The multifaceted roles of atomic charge density anisotropy. 01-01-2019
2018
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 31-10-2018
Tan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Zhang B, Zhu T, Riehle FS, Han S, Yu K and Dove MT (2018). X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide. 08-06-2018
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. 13-02-2018
2017
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. 28-08-2017
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. Molecular Systems Design & Engineering, Royal Society of Chemistry 19-07-2017
Liu T, Misquitta AJ, Abrahams I and Dennis J (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 Simulations. ECS Meeting Abstracts, The Electrochemical Society vol. MA2017-01 (7), 593-593. 15-04-2017
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. 09-03-2017
Misquitta AJ (2017). Intermolecular Interactions. Handbook of Computational Chemistry 295-335. 01-01-2017
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 Materials, Nature Publishing Group 12-12-2016
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) 15-09-2016
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. 13-09-2016
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. 01-09-2016
Misquitta AJ and Stone AJ (2016). Ab initio atom-atom potentials using CamCASP: Many-body potentials for
the pyridine dimer. Journal of Chemical Theory and Computation, American Chemical Society 23-08-2016
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. 09-08-2016
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. (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. 01-08-2016
Gao M, Misquitta AJ, Rimmer LHN and Dove MT (2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions, Royal Society of Chemistry (RSC) vol. 45 (10), 4289-4302. 01-01-2016
2015
Misquitta AJ (2015). Intermolecular Interactions. Handbook of Computational Chemistry 1-42. 01-01-2015
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. 09-12-2014
Rob F, Misquitta AJ, Podeszwa R and Szalewicz K (2014). Localized overlap algorithm for unexpanded dispersion energies. J Chem Phys vol. 140 (11) 21-03-2014
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, American Physical Society (APS) vol. 89 (4) 29-01-2014
2013
Misquitta AJ (2013). Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory. J. Chem. Theory Comput. vol. 9 (12), 5313-5323. 10-12-2013
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. 23-09-2013
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) 14-08-2012
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. 28-03-2012
Misquitta AJ (2012). Intermolecular Interactions. Handbook of Computational Chemistry 157-193. 01-01-2012
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, Kazantsev AV, et al. (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. 01-12-2011
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. 24-11-2011
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. 24-06-2011
Szalewicz K, Rob F, Cencek W, Misquitta AJ and Podeszwa R (2011). Local symmetry-adapted perturbation theory. 27-03-2011
2010
Misquitta AJ, Spencer J, Stone AJ and Alavi A (2010). Dispersion interactions between semiconducting wires. PHYS REV B vol. 82 (7) 12-08-2010
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. 01-05-2010
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. 01-03-2010
2009
Stone AJ and Misquitta AJ (2009). Charge-transfer in Symmetry-Adapted Perturbation Theory. CHEM PHYS LETT vol. 473 (1-3), 201-205. 29-04-2009
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. (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. 01-04-2009
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. 21-04-2008
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. 01-03-2008
Misquitta AJ and Stone AJ (2008). Accurate induction energies for small organic molecules: 1. Theory. J CHEM THEORY COMPUT vol. 4 (1), 7-18. 01-01-2008
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. 01-01-2008
Misquitta AJ and Stone AJ (2008). Dispersion energies for small organic molecules: first row atoms. MOL PHYS vol. 106 (12-13), 1631-1643. 01-01-2008
2007
Stone AJ and Misquitta AJ (2007). Atom-atom potentials from ab initio calculations. INT REV PHYS CHEM vol. 26 (1), 193-222. 01-01-2007
2006
Misquitta AJ and Stone AJ (2006). Distributed polarizabilities obtained using a constrained density-fitting algorithm. J Chem Phys vol. 124 (2) 14-01-2006
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) 01-12-2005
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) 01-06-2005
2004
Misquitta AJ (2004). Interaction energies from a symmetry-adapted perturbation theory based on density functional theory. 22-08-2004
Tchoukova E and Misquitta AJ (2004). Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory. 22-08-2004
Podeszwa R, Misquitta AJ and Szalewicz K (2004). Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers. 22-08-2004
2003
Misquitta AJ, Jeziorski B and Szalewicz K (2003). Dispersion energy from density-functional theory description of monomers. Phys Rev Lett vol. 91 (3) 18-07-2003
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. 10-05-2002
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. 08-01-2001
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. 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)