Selected publications

Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer
Misquitta AJ, Stone AJ
Journal of Chemical Theory and Computation, 23rd August 2016.

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

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, 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

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

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

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

2023

Performance of point charge embedding schemes for excited states in molecular organic crystals
Sidat A, Ingham M, Rivera M et al.
The Journal of Chemical Physics, Volume 159, issue 24, page 244108, 28th December 2023.
DOI: 10.1063/5.0177278

2022

High-pressure neutron diffraction study of magnetite, Fe3O4, nanoparticles
Tan L, Sapelkin AV, Misquitta AJ et al.
Applied Physics Letters, Volume 120, issue 23, page 233101, 6th June 2022.
DOI: 10.1063/5.0085164

Competition between ultralong organic phosphorescence and thermally activated delayed fluorescence in dichloro derivatives of 9-benzoylcarbazole
Sidat A, Hernández FJ, Stojanović L et al.
Physical Chemistry Chemical Physics, Volume 24, issue 48, page 29437, 14th December 2022.
DOI: 10.1039/d2cp04802g

Reply to: On the observation of photo-excitation effects in molecules using muon spin spectroscopy
Jingliang M, Wang K, Murahari P et al.
Nature Materials, Volume 21, issue 10, page 1110, 1st October 2022.
DOI: 10.1038/s41563-021-01003-5

2021

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields
Naseem-Khan S, Gresh N, Misquitta AJ et al.
Journal of Chemical Theory and Computation, Volume 17, issue 5, page 2759, 11th May 2021.
DOI: 10.1021/acs.jctc.0c01337

A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction.
Aina AA, Misquitta AJ, Price SL
Journal of Chemical Physics, Volume 154, issue 9, page 094123, 7th March 2021.
DOI: 10.1063/5.0043746

2020

Characterization of the fullerene derivative [60]PCBM, by high-field carbon, and two-dimensional NMR spectroscopy, coupled with DFT simulations
Liu T, Misquitta AJ, Abrahams I et al.
Carbon, Volume 173, page 891, 18th November 2020.
DOI: 10.1016/j.carbon.2020.11.052

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, Volume 16, issue 1, page 224, 26th November 2019.
DOI: 10.1021/acs.jctc.9b00819

Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching
Tan L, Pickard CJ, Yu K et al.
The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 11th November 2019.
DOI: 10.1021/acs.jpcc.9b05763

X-ray total scattering study of magic-size clusters and quantum dots of cadmium sulphide.
Tan L, Misquitta AJ, Sapelkin A et al.
Nanoscale, 8th November 2019.
DOI: 10.1039/c9nr06355b

Nine questions on energy decomposition analysis.
Andrés J, Ayers PW, Boto RA et al.
J Comput Chem, Volume 40, issue 26, page 2248, 28th June 2019.
DOI: 10.1002/jcc.26003

Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling.
Aina AA, Misquitta AJ, Phipps MJS et al.
ACS Omega, Volume 4, issue 5, page 8614, 31st May 2019.
DOI: 10.1021/acsomega.9b00648

Density-functional-based methods for calculations of intermolecular forces
Szalewicz K, Podeszwa R, Misquitta A et al.
page 1033, 29th April 2019.
DOI: 10.1201/9780429081385-262

Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials
Gilmore RAJ, Misquitta AJ, Dove MT
Molecular Simulation, page 1, 1st February 2019.
DOI: 10.1080/08927022.2019.1572139

Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics
Bowal K, Martin JW, Misquitta AJ et al.
COMBUSTION SCIENCE AND TECHNOLOGY, 21st January 2019.
DOI: 10.1080/00102202.2019.1565496

2018

ISA-Pol: Distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure
Misquitta AJ, Stone AJ
Theoretical Chemistry Accounts, 31st October 2018.
DOI: 10.1007/s00214-018-2371-4

X-ray total scattering study of regular and magic-size nanoclusters of cadmium sulphide
Tan L, Misquitta AJ, Sapelkin A et al.
8th June 2018.
DOI: 10.48550/arxiv.1806.03274

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy.
Van Vleet MJ, Misquitta AJ, Schmidt JR
J Chem Theory Comput, Volume 14, issue 2, page 739, 13th February 2018.
DOI: 10.1021/acs.jctc.7b00851

2017

From dimers to the solid-state: Distributed intermolecular force-fields for pyridine.
Aina AA, Misquitta AJ, Price SL
J Chem Phys, Volume 147, issue 16, page 161722, 28th August 2017.
DOI: 10.1063/1.4999789

Molecular dynamics study of CO2 absorption and desorption in zinc imidazolate frameworks
Gao M, Misquitta AJ, Yang C et al.
Molecular Systems Design & Engineering, 19th July 2017.
DOI: 10.1039/c7me00034k

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
Liu T, Misquitta AJ, Abrahams I et al.
ECS Meeting Abstracts, Volume MA2017-01, issue 7, page 593, 15th April 2017.
DOI: 10.1149/ma2017-01/7/593

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

Intermolecular Interactions
Misquitta AJ
page 295, 1st January 2017.
DOI: 10.1007/978-3-319-27282-5_6

2016

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 μSR
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

Ab initio atom-atom potentials using CamCASP: Many-body potentials for the pyridine dimer
Misquitta AJ, Stone AJ
Journal of Chemical Theory and Computation, 23rd August 2016.

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

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, 1st August 2016.
DOI: 10.1107/S2052520616007447

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

2015

Intermolecular Interactions
Misquitta AJ
page 1, 1st January 2015.
DOI: 10.1007/978-94-007-6169-8_6-2

2014

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

2013

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

2012

Intermolecular Interactions
Misquitta AJ
page 157, 1st January 2012.
DOI: 10.1007/978-94-007-0711-5_6

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

2011

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.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Volume 241, 27th March 2011.

2010

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

2009

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

2008

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

2007

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

2006

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

2005

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

2004

Calculations of intermolecular interaction energies using a perturbational approach based on density-functional theory.
Tchoukova E, Misquitta AJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Volume 228, page U253, 22nd August 2004.

Interaction energies from a symmetry-adapted perturbation theory based on density functional theory.
Misquitta AJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Volume 228, page U201, 22nd August 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, Volume 228, page U263, 22nd August 2004.

2003

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

2002

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

2001

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

2000

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

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, DOI: 10.1103/physrevb.89.045140