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Alston J. Misquitta, Ph.D. - Publications

Affiliations: 
2004 University of Delaware, Newark, DE, United States 
Area:
Molecular Physics
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40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Naseem-Khan S, Gresh N, Misquitta AJ, Piquemal JP. Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of Chemical Theory and Computation. PMID 33877844 DOI: 10.1021/acs.jctc.0c01337  0.373
2021 Aina AA, Misquitta AJ, Price SL. A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. The Journal of Chemical Physics. 154: 094123. PMID 33685142 DOI: 10.1063/5.0043746  0.336
2019 Gilmore RAJ, Dove MT, Misquitta AJ. First-principles many-body non-additive polarization energies from monomer and dimer calculations only : A case study on water. Journal of Chemical Theory and Computation. PMID 31769980 DOI: 10.1021/Acs.Jctc.9B00819  0.439
2019 Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, ... Misquitta AJ, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. PMID 31251411 DOI: 10.1002/Jcc.26003  0.517
2019 Tan L, Pickard CJ, Yu K, Sapelkin A, Misquitta AJ, Dove MT. Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching The Journal of Physical Chemistry C. 123: 29370-29378. DOI: 10.1021/Acs.Jpcc.9B05763  0.322
2018 Misquitta AJ, Stone AJ. ISA-Pol: distributed polarizabilities and dispersion models from a basis-space implementation of the iterated stockholder atoms procedure Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2371-4  0.425
2017 Van Vleet MJ, Misquitta AJ, Schmidt JR. New angles on standard force fields: towards a general approach for treating atomic-level. Journal of Chemical Theory and Computation. PMID 29266931 DOI: 10.1021/Acs.Jctc.7B00851  0.439
2017 Aina AA, Misquitta AJ, Price SL. From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. The Journal of Chemical Physics. 147: 161722. PMID 29096494 DOI: 10.1063/1.4999789  0.423
2017 Bertoni C, Slipchenko LV, Misquitta AJ, Gordon MS. Multipole Moments in the Effective Fragment Potential Method. The Journal of Physical Chemistry. A. PMID 28211686 DOI: 10.1021/Acs.Jpca.7B00682  0.432
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Misquitta AJ, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  0.545
2016 Misquitta AJ, Stone AJ. Ab initio atom-atom potentials using CamCASP: Theory and application to many-body models for the pyridine dimer. Journal of Chemical Theory and Computation. PMID 27467814 DOI: 10.1021/Acs.Jctc.5B01241  0.451
2016 Van Vleet MJ, Misquitta AJ, Stone AJ, Schmidt JR. Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields. Journal of Chemical Theory and Computation. PMID 27337546 DOI: 10.1021/Acs.Jctc.6B00209  0.439
2016 Wang K, Schulz L, Willis M, Zhang S, Misquitta AJ, Drew AJ. Spintronic and Electronic Phenomena in Organic Molecules Measured with μSR Journal of the Physical Society of Japan. 85: 091011. DOI: 10.7566/Jpsj.85.091011  0.321
2015 Gao M, Misquitta AJ, H N Rimmer L, Dove MT. Molecular dynamics simulation study of various zeolitic imidazolate framework structures. Dalton Transactions (Cambridge, England : 2003). PMID 26606465 DOI: 10.1039/C5Dt03508B  0.315
2014 Misquitta AJ, Stone AJ, Fazeli F. Distributed Multipoles from a Robust Basis-Space Implementation of the Iterated Stockholder Atoms Procedure. Journal of Chemical Theory and Computation. 10: 5405-18. PMID 26583224 DOI: 10.1021/Ct5008444  0.429
2014 Rob F, Misquitta AJ, Podeszwa R, Szalewicz K. Localized overlap algorithm for unexpanded dispersion energies. The Journal of Chemical Physics. 140: 114304. PMID 24655177 DOI: 10.1063/1.4867969  0.705
2013 Misquitta AJ. Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation. 9: 5313-26. PMID 26592269 DOI: 10.1021/Ct400704A  0.342
2012 Griffiths GI, Misquitta AJ, Fortes AD, Pickard CJ, Needs RJ. High pressure ionic and molecular crystals of ammonia monohydrate within density functional theory. The Journal of Chemical Physics. 137: 064506. PMID 22897292 DOI: 10.1063/1.4737887  0.364
2012 Totton TS, Misquitta AJ, Kraft M. A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures. Physical Chemistry Chemical Physics : Pccp. 14: 4081-94. PMID 22337251 DOI: 10.1039/C2Cp23008A  0.344
2011 Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, ... ... Misquitta AJ, et al. Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. Acta Crystallographica. Section B, Structural Science. 67: 535-51. PMID 22101543 DOI: 10.1107/S0108768111042868  0.326
2011 Totton TS, Misquitta AJ, Kraft M. Assessing the polycyclic aromatic hydrocarbon anisotropic potential with application to the exfoliation energy of graphite. The Journal of Physical Chemistry. A. 115: 13684-93. PMID 21967093 DOI: 10.1021/Jp208088S  0.523
2011 Totton TS, Misquitta AJ, Kraft M. A transferable electrostatic model for intermolecular interactions between polycyclic aromatic hydrocarbons Chemical Physics Letters. 510: 154-160. DOI: 10.1016/J.Cplett.2011.05.021  0.379
2010 Totton TS, Misquitta AJ, Kraft M. A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. 6: 683-95. PMID 26613299 DOI: 10.1021/Ct9004883  0.505
2010 Misquitta AJ, Spencer J, Stone AJ, Alavi A. Dispersion interactions between semiconducting wires Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.075312  0.352
2010 Totton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ, Kraft M. Modelling the internal structure of nascent soot particles Combustion and Flame. 157: 909-914. DOI: 10.1016/J.Combustflame.2009.11.013  0.315
2009 Stone AJ, Misquitta AJ. Charge-transfer in Symmetry-Adapted Perturbation Theory Chemical Physics Letters. 473: 201-205. DOI: 10.1016/J.Cplett.2009.03.073  0.469
2008 Welch GW, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL. Is the Induction Energy Important for Modeling Organic Crystals? Journal of Chemical Theory and Computation. 4: 522-32. PMID 26620792 DOI: 10.1021/Ct700270D  0.473
2008 Misquitta AJ, Stone AJ, Price SL. Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies. Journal of Chemical Theory and Computation. 4: 19-32. PMID 26619976 DOI: 10.1021/Ct700105F  0.472
2008 Misquitta AJ, Stone AJ. Accurate Induction Energies for Small Organic Molecules:  1. Theory. Journal of Chemical Theory and Computation. 4: 7-18. PMID 26619975 DOI: 10.1021/Ct700104T  0.482
2008 Misquitta AJ, Stone AJ. Dispersion energies for small organic molecules: First row atoms Molecular Physics. 106: 1631-1643. DOI: 10.1080/00268970802258617  0.475
2008 Misquitta AJ, Welch GWA, Stone AJ, Price SL. A first principles prediction of the crystal structure of C6 Br2 ClFH2 Chemical Physics Letters. 456: 105-109. DOI: 10.1016/J.Cplett.2008.02.113  0.398
2007 Stone AJ, Misquitta AJ. Atom-atom potentials from ab initio calculations International Reviews in Physical Chemistry. 26: 193-222. DOI: 10.1080/01442350601081931  0.452
2006 Misquitta AJ, Stone AJ. Distributed polarizabilities obtained using a constrained density-fitting algorithm. The Journal of Chemical Physics. 124: 024111. PMID 16422575 DOI: 10.1063/1.2150828  0.388
2005 Misquitta AJ, Podeszwa R, Jeziorski B, Szalewicz K. Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations. The Journal of Chemical Physics. 123: 214103. PMID 16356035 DOI: 10.1063/1.2135288  0.678
2005 Misquitta AJ, Szalewicz K. Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers. The Journal of Chemical Physics. 122: 214109. PMID 15974730 DOI: 10.1063/1.1924593  0.645
2003 Misquitta AJ, Jeziorski B, Szalewicz K. Dispersion energy from density-functional theory description of monomers. Physical Review Letters. 91: 033201. PMID 12906414 DOI: 10.1103/Physrevlett.91.033201  0.646
2002 Misquitta AJ, Szalewicz K. Intermolecular forces from asymptotically corrected density functional description of monomers Chemical Physics Letters. 357: 301-306. DOI: 10.1016/S0009-2614(02)00533-X  0.632
2001 Murdachaew G, Misquitta AJ, Bukowski R, Szalewicz K. Intermolecular potential energy surfaces and spectra of Ne-HCN complex from ab initio calculations Journal of Chemical Physics. 114: 764-779. DOI: 10.1063/1.1331101  0.705
2000 Misquitta AJ, Bukowski R, Szalewicz K. Spectra of Ar–CO2 fromab initiopotential energy surfaces The Journal of Chemical Physics. 112: 5308-5319. DOI: 10.1063/1.481120  0.636
2000 Misquitta AJ, Bukowski R, Szalewicz K. Spectra of Ar-CO2 from ab initio potential energy surfaces Journal of Chemical Physics. 112: 5308-5319.  0.589
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