Alston J. Misquitta
Alston J. Misquitta
Lecturer in Condensed Matter Physics, Queen Mary, University of London
Verified email at qmul.ac.uk - Homepage
Title
Cited by
Cited by
Year
Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations
AJ Misquitta, R Podeszwa, B Jeziorski, K Szalewicz
The Journal of chemical physics 123 (21), 214103, 2005
4972005
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ...
Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009
4082009
Dispersion energy from density-functional theory description of monomers
AJ Misquitta, B Jeziorski, K Szalewicz
Physical review letters 91 (3), 033201, 2003
4032003
Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ...
Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011
3722011
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
3512016
Intermolecular forces from asymptotically corrected density functional description of monomers
AJ Misquitta, K Szalewicz
Chemical physics letters 357 (3-4), 301-306, 2002
2952002
SAPT2008: An ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies
R Bukowski, W Cencek, P Jankowski, M Jeziorska, B Jeziorski, ...
University of Delaware and University of Warsaw, 2008
2152008
Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
AJ Misquitta, K Szalewicz
The Journal of chemical physics 122 (21), 214109, 2005
1782005
Charge-transfer in symmetry-adapted perturbation theory
AJ Stone, AJ Misquitta
Chemical Physics Letters 473 (1-3), 201-205, 2009
1672009
Modelling the internal structure of nascent soot particles
TS Totton, D Chakrabarti, AJ Misquitta, M Sander, DJ Wales, M Kraft
Combustion and Flame 157 (5), 909-914, 2010
1302010
A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures
TS Totton, AJ Misquitta, M Kraft
Physical chemistry chemical physics 14 (12), 4081-4094, 2012
1282012
Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT (DFT) energies
AJ Misquitta, AJ Stone, SL Price
Journal of chemical theory and computation 4 (1), 19-32, 2008
112*2008
Atom–atom potentials from ab initio calculations
AJ Stone, AJ Misquitta
International Reviews in Physical Chemistry 26 (1), 193-222, 2007
1032007
Distributed polarizabilities obtained using a constrained density-fitting algorithm
AJ Misquitta, AJ Stone
The Journal of chemical physics 124 (2), 024111, 2006
962006
A first principles prediction of the crystal structure of C6Br2ClFH2
AJ Misquitta, GWA Welch, AJ Stone, SL Price
Chemical Physics Letters 456 (1), 105-109, 2008
812008
Charge transfer from regularized symmetry-adapted perturbation theory
AJ Misquitta
Journal of chemical theory and computation 9 (12), 5313-5326, 2013
722013
Spectra of from ab initio potential energy surfaces
AJ Misquitta, R Bukowski, K Szalewicz
The Journal of Chemical Physics 112 (12), 5308-5319, 2000
702000
Dispersion energies for small organic molecules: first row atoms
AJ Misquitta, AJ Stone
Molecular Physics 106 (12-13), 1631-1643, 2008
672008
Is the induction energy important for modeling organic crystals?
GWA Welch, PG Karamertzanis, AJ Misquitta, AJ Stone, SL Price
Journal of chemical theory and computation 4 (3), 522-532, 2008
672008
A first principles development of a general anisotropic potential for polycyclic aromatic hydrocarbons
TS Totton, AJ Misquitta, M Kraft
Journal of Chemical Theory and Computation 6 (3), 683-695, 2010
652010
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Articles 1–20