关注
Alston J. Misquitta
Alston J. Misquitta
Lecturer in Condensed Matter Physics, Queen Mary, University of London
在 qmul.ac.uk 的电子邮件经过验证 - 首页
标题
引用次数
引用次数
年份
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
5812016
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), 2005
5762005
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
4742009
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
4562011
Dispersion energy from density-functional theory description of monomers
AJ Misquitta, B Jeziorski, K Szalewicz
Physical review letters 91 (3), 033201, 2003
4432003
Intermolecular forces from asymptotically corrected density functional description of monomers
AJ Misquitta, K Szalewicz
Chemical physics letters 357 (3-4), 301-306, 2002
3212002
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
2402008
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), 2005
2062005
Charge-transfer in symmetry-adapted perturbation theory
AJ Stone, AJ Misquitta
Chemical Physics Letters 473 (1-3), 201-205, 2009
2042009
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
1972012
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
1522010
Nine questions on energy decomposition analysis
J Andrés, PW Ayers, RA Boto, R CarbóDorca, H Chermette, J Cioslowski, ...
Journal of Computational Chemistry 40 (26), 2248-2283, 2019
1312019
Atom–atom potentials from ab initio calculations
AJ Stone, AJ Misquitta
International Reviews in Physical Chemistry 26 (1), 193-222, 2007
1232007
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
120*2008
Distributed polarizabilities obtained using a constrained density-fitting algorithm
AJ Misquitta, AJ Stone
The Journal of chemical physics 124 (2), 2006
1152006
Beyond Born–Mayer: Improved models for short-range repulsion in ab initio force fields
MJ Van Vleet, AJ Misquitta, AJ Stone, JR Schmidt
Journal of chemical theory and computation 12 (8), 3851-3870, 2016
1012016
Charge transfer from regularized symmetry-adapted perturbation theory
AJ Misquitta
Journal of chemical theory and computation 9 (12), 5313-5326, 2013
982013
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
942008
Distributed multipoles from a robust basis-space implementation of the iterated stockholder atoms procedure
AJ Misquitta, AJ Stone, F Fazeli
Journal of Chemical Theory and Computation 10 (12), 5405-5418, 2014
802014
Spectra of from ab initio potential energy surfaces
AJ Misquitta, R Bukowski, K Szalewicz
The Journal of Chemical Physics 112 (12), 5308-5319, 2000
792000
系统目前无法执行此操作,请稍后再试。
文章 1–20