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

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.

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

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

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,

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.

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.

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.

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.

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.