Publications: Dr Alston Misquitta

Cheng Z, Bi H, Liu S, Chen J, Misquitta AJ, 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 vol. 20 , ( 13 ) 5598 - 5608 .

Sidat A, Ingham M, Rivera M, Misquitta AJ, Crespo-Otero R ( 2023 ) . Performance of point charge embedding schemes for excited states in molecular organic crystals . The Journal of Chemical Physics vol. 159 , ( 24 )

Tan L, Sapelkin AV, Misquitta AJ, Bull CL, Lin H, Tian H, Huang H, Dove MT ( 2022 ) . High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles . Applied Physics Letters vol. 120 , ( 23 )

Sidat A, Hernández FJ, Stojanović L, Misquitta AJ, Crespo-Otero R ( 2022 ) . Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole . Physical Chemistry Chemical Physics vol. 24 , ( 48 ) 29437 - 29450 .

Jingliang M, Wang K, Murahari P, Yokoyama K, Lord JS, Pratt FL, He J, Schulz L et al. ( 2021 ) . Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopy . Nature Materials vol. 21 , ( 10 ) 1110 - 1110 .

Naseem-Khan S, Gresh N, Misquitta AJ, 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 vol. 17 , ( 5 ) 2759 - 2774 .

Aina AA, Misquitta AJ, Price SL ( 2021 ) . A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction . Journal of Chemical Physics vol. 154 , ( 9 ) 094123 - 094123 .

Liu T, Misquitta AJ, Abrahams I, Dennis TJS ( 2020 ) . Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations . Carbon vol. 173 , 891 - 900 .

Gilmore RAJ, Dove MT, 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 vol. 16 , ( 1 ) 224 - 242 .

Tan L, Pickard CJ, Yu K, Sapelkin A, Misquitta AJ, 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

Tan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Keeble DS, Zhang B, Zhu T et al. ( 2019 ) . X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide . Nanoscale

Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL et al. ( 2019 ) . Nine questions on energy decomposition analysis . J Comput Chem vol. 40 , ( 26 ) 2248 - 2283 .

Aina AA, Misquitta AJ, Phipps MJS, Price SL ( 2019 ) . Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling . ACS Omega vol. 4 , ( 5 ) 8614 - 8625 .

Szalewicz K, Podeszwa R, Misquitta A, Jeziorski B ( 2019 ) . Density-functional-based methods for calculations of intermolecular forces . International Conference of Computational Methods in Sciences and Engineering 2004 (ICCMSE 2004) , Taylor & Francis

Gilmore RAJ, Misquitta AJ, Dove MT ( 2019 ) . Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials . Molecular Simulation1 - 9 .

Bowal K, Martin JW, Misquitta AJ, Kraft M ( 2019 ) . Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics . COMBUSTION SCIENCE AND TECHNOLOGY

Van Vleet M, Schmidt J, Misquitta A ( 2019 ) . Ab initio force fields for water: The multifaceted roles of atomic charge density anisotropy . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 257 ,

Khan SN, Gresh N, Misquitta A, Piquemal J-P ( 2019 ) . Improvements in symmetry-adapted perturbation theory (SAPT): Accurate separation of polarization and charge transfer terms . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 258 ,

Misquitta AJ, Stone AJ ( 2018 ) . ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure . Theoretical Chemistry Accounts

Tan L, Misquitta AJ, Sapelkin A, Fang L, Wilson RM, Zhang B, Zhu T, Riehle FS et al. ( 2018 ) . X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide .

Van Vleet MJ, Misquitta AJ, 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 .

Aina AA, Misquitta AJ, Price SL ( 2017 ) . From dimers to the solid-state: Distributed intermolecular force-fields for pyridine . J Chem Phys vol. 147 , ( 16 ) 161722 - 161722 .

Gao M, Misquitta AJ, Yang C, Todorov IT, Mutter A, Dove MT ( 2017 ) . Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks . Molecular Systems Design & Engineering Article We report a study of ,

Liu T, Misquitta AJ, Abrahams I, 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 vol. MA2017-01 , ( 7 ) 593 - 593 .

Bertoni C, Slipchenko LV, Misquitta AJ, Gordon MS ( 2017 ) . Multipole Moments in the Effective Fragment Potential Method . J Phys Chem A vol. 121 , ( 9 ) 2056 - 2067 .

Misquitta AJ ( 2017 ) . Intermolecular Interactions . Handbook of Computational Chemistry , Springer Nature

DREW AJ, wang K, Murahari P, Yokoyama, Misquitta, Dunstan, Heathcote ( 2016 ) . Temporal mapping of photochemical reactions and molecular excited states with carbon specificity . Nature Materials

Wang K, Schulz L, Willis M, Zhang S, Misquitta AJ, Drew AJ ( 2016 ) . Spintronic and Electronic Phenomena in Organic Molecules Measured with μSR . Journal of the Physical Society of Japan vol. 85 , ( 9 )

Misquitta AJ, 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 .

Misquitta AJ, 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 .

Misquitta AJ, Stone AJ ( 2016 ) . Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer . Journal of Chemical Theory and Computation

Van Vleet MJ, Misquitta AJ, Stone AJ, 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 .

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R 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 .

Misquitta AJ ( 2016 ) . Intermolecular Interactions . Handbook of Computational Chemistry , Springer Nature

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

Misquitta AJ, Stone AJ, 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 .

Misquitta AJ ( 2014 ) . Intermolecular Interactions . Handbook of Computational Chemistry , Springer Nature

Rob F, Misquitta AJ, Podeszwa R, Szalewicz K ( 2014 ) . Localized overlap algorithm for unexpanded dispersion energies . J Chem Phys vol. 140 , ( 11 )

Misquitta AJ, Maezono R, Drummond ND, Stone AJ, Needs RJ ( 2014 ) . Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires . Physical Review B vol. 89 , ( 4 ) Article 045140 ,

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

Fang H, Dove MT, Rimmer LHN, 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 .

Griffiths GIG, Misquitta AJ, Fortes AD, Pickard CJ, Needs RJ ( 2012 ) . High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory . J Chem Phys vol. 137 , ( 6 )

Totton TS, Misquitta AJ, 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 .

Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SXM, Braun DE, Cruz-Cabeza AJ, Day GM 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 .

Totton TS, Misquitta AJ, 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 .

Totton TS, Misquitta AJ, Kraft M ( 2011 ) . A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons . CHEM PHYS LETT vol. 510 , ( 1-3 ) 154 - 160 .

Szalewicz K, Rob F, Cencek W, Misquitta AJ, Podeszwa R ( 2011 ) . Local symmetry-adapted perturbation theory . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 241 ,

Misquitta AJ, Spencer J, Stone AJ, Alavi A ( 2010 ) . Dispersion interactions between semiconducting wires . PHYS REV B vol. 82 , ( 7 ) Article 075312 ,

Totton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ, Kraft M ( 2010 ) . Modelling the internal structure of nascent soot particles . COMBUST FLAME vol. 157 , ( 5 ) 909 - 914 .

Totton TS, Misquitta AJ, 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 .

Stone AJ, Misquitta AJ ( 2009 ) . Charge-transfer in Symmetry-Adapted Perturbation Theory . CHEM PHYS LETT vol. 473 , ( 1-3 ) 201 - 205 .

Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SXM, Tan JS, Della Valle RG 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 .

Misquitta AJ, Welch GWA, Stone AJ, Price SL ( 2008 ) . A first principles prediction of the crystal structure of C6Br2ClFH2 . CHEM PHYS LETT vol. 456 , ( 1-3 ) 105 - 109 .

Welch GWA, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL ( 2008 ) . Is the induction energy important for modeling organic crystals? . J CHEM THEORY COMPUT vol. 4 , ( 3 ) 522 - 532 .

Misquitta AJ, Stone AJ, 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 .

Misquitta AJ, Stone AJ ( 2008 ) . Accurate induction energies for small organic molecules: 1. Theory . J CHEM THEORY COMPUT vol. 4 , ( 1 ) 7 - 18 .

Misquitta AJ, Stone AJ ( 2008 ) . Dispersion energies for small organic molecules: first row atoms . MOL PHYS vol. 106 , ( 12-13 ) 1631 - 1643 .

Stone AJ, Misquitta AJ ( 2007 ) . Atom-atom potentials from ab initio calculations . INT REV PHYS CHEM vol. 26 , ( 1 ) 193 - 222 .

Misquitta AJ, Stone AJ ( 2006 ) . Distributed polarizabilities obtained using a constrained density-fitting algorithm . J Chem Phys vol. 124 , ( 2 )

Misquitta AJ, Podeszwa R, Jeziorski B, 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 )

Misquitta AJ, Szalewicz K ( 2005 ) . Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers . J Chem Phys vol. 122 , ( 21 )

Tchoukova E, Misquitta AJ ( 2004 ) . Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 228 , U253 - U253 .

Misquitta AJ ( 2004 ) . Interaction energies from a symmetry-adapted perturbation theory based on density functional theory . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 228 , U201 - U201 .

Podeszwa R, Misquitta AJ, Szalewicz K ( 2004 ) . Symmetry-adapted perturbation theory approach to intermolecular interactions based on the density functional theory description of monomers . ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY . vol. 228 , U263 - U263 .

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

Misquitta AJ, Szalewicz K ( 2002 ) . Intermolecular forces from asymptotically corrected density functional description of monomers . CHEM PHYS LETT vol. 357 , ( 3-4 ) 301 - 306 .

Murdachaew G, Misquitta AJ, Bukowski R, 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 .

Misquitta AJ, Bukowski R, Szalewicz K ( 2000 ) . Spectra of Ar-CO2 from ab initio potential energy surfaces . J CHEM PHYS vol. 112 , ( 12 ) 5308 - 5319 .