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Publications:  Dr Alston Misquitta

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
10.1021/acs.jpcc.9b05763
https://qmro.qmul.ac.uk/xmlui/handle/123456789/61980
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.
10.1002/jcc.26003
https://qmro.qmul.ac.uk/xmlui/handle/123456789/59859
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.
10.1021/acsomega.9b00648
https://qmro.qmul.ac.uk/xmlui/handle/123456789/61867
Bowal K, Martin JW, Misquitta AJ, Kraft M(2019). Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics. COMBUSTION SCIENCE AND TECHNOLOGY
10.1080/00102202.2019.1565496
https://qmro.qmul.ac.uk/xmlui/handle/123456789/57337
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
10.1007/s00214-018-2371-4
https://qmro.qmul.ac.uk/xmlui/handle/123456789/49549
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.
10.1021/acs.jctc.7b00851
https://qmro.qmul.ac.uk/xmlui/handle/123456789/49548
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.
10.1063/1.4999789
https://qmro.qmul.ac.uk/xmlui/handle/123456789/28681
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,
10.1039/c7me00034k
https://qmro.qmul.ac.uk/xmlui/handle/123456789/28308
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.
10.1021/acs.jpca.7b00682
https://qmro.qmul.ac.uk/xmlui/handle/123456789/19771
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
10.1038/nmat4816
https://qmro.qmul.ac.uk/xmlui/handle/123456789/17703
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)
10.7566/JPSJ.85.091011
https://qmro.qmul.ac.uk/xmlui/handle/123456789/12622
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.
10.1021/acs.jctc.5b01241
https://qmro.qmul.ac.uk/xmlui/handle/123456789/11997
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.
10.1021/acs.jctc.6b001241
https://qmro.qmul.ac.uk/xmlui/handle/123456789/19022
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
https://qmro.qmul.ac.uk/xmlui/handle/123456789/13693
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.
10.1021/acs.jctc.6b00209
https://qmro.qmul.ac.uk/xmlui/handle/123456789/13069
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.
10.1107/S2052520616007447
https://qmro.qmul.ac.uk/xmlui/handle/123456789/18102
Gao M, Misquitta AJ, H. N. Rimmer L, Dove MT(2016). Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions vol. 45, (10) 4289-4302.
10.1039/c5dt03508b
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.
10.1021/ct5008444
https://qmro.qmul.ac.uk/xmlui/handle/123456789/13691
Rob F, Misquitta AJ, Podeszwa R, Szalewicz K(2014). Localized overlap algorithm for unexpanded dispersion energies. J Chem Phys vol. 140, (11)
10.1063/1.4867969
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,
10.1103/physrevb.89.045140
https://qmro.qmul.ac.uk/xmlui/handle/123456789/13692
Misquitta AJ(2013). Charge-transfer from Regularized Symmetry-Adapted Perturbation Theory. J. Chem. Theory Comput. vol. 9, (12) 5313-5323.
10.1021/ct400704a
https://qmro.qmul.ac.uk/xmlui/handle/123456789/5600
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.
10.1103/PhysRevB.88.104306
https://qmro.qmul.ac.uk/xmlui/handle/123456789/5819
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)
10.1063/1.4737887
https://qmro.qmul.ac.uk/xmlui/handle/123456789/5821
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.
10.1039/c2cp23008a
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.
10.1107/S0108768111042868
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.
10.1021/jp208088s
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.
10.1016/j.cplett.2011.05.021
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,
10.1103/PhysRevB.82.075312
https://qmro.qmul.ac.uk/xmlui/handle/123456789/5820
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.
10.1016/j.combustflame.2009.11.013
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.
10.1021/ct9004883
Stone AJ, Misquitta AJ(2009). Charge-transfer in Symmetry-Adapted Perturbation Theory. CHEM PHYS LETT vol. 473, (1-3) 201-205.
10.1016/j.cplett.2009.03.073
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.
10.1107/S0108768109004066
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.
10.1016/j.cplett.2008.02.113
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.
10.1021/ct700270d
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.
10.1021/ct700105f
Misquitta AJ, Stone AJ(2008). Accurate induction energies for small organic molecules: 1. Theory. J CHEM THEORY COMPUT vol. 4, (1) 7-18.
10.1021/ct700104t
Misquitta AJ, Stone AJ(2008). Dispersion energies for small organic molecules: first row atoms. MOL PHYS vol. 106, (12-13) 1631-1643.
10.1080/00268970802258617
Stone AJ, Misquitta AJ(2007). Atom-atom potentials from ab initio calculations. INT REV PHYS CHEM vol. 26, (1) 193-222.
10.1080/01442350601081931
Misquitta AJ, Stone AJ(2006). Distributed polarizabilities obtained using a constrained density-fitting algorithm. J Chem Phys vol. 124, (2)
10.1063/1.2150828
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)
10.1063/1.2135288
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)
10.1063/1.1924593
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)
10.1103/PhysRevLett.91.033201
Misquitta AJ, Szalewicz K(2002). Intermolecular forces from asymptotically corrected density functional description of monomers. CHEM PHYS LETT vol. 357, (3-4) 301-306.
10.1016/S0009-2614(02)00533-X
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.
10.1063/1.1331101
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.
10.1063/1.481120
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