| 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 | 628 | 2016 |
| 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 | 588 | 2005 |
| 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 | 492 | 2009 |
| 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 | 471 | 2011 |
| Dispersion energy from density-functional theory description of monomers AJ Misquitta, B Jeziorski, K Szalewicz Physical review letters 91 (3), 033201, 2003 | 450 | 2003 |
| Intermolecular forces from asymptotically corrected density functional description of monomers AJ Misquitta, K Szalewicz Chemical physics letters 357 (3-4), 301-306, 2002 | 326 | 2002 |
| 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 | 241 | 2008 |
| Charge-transfer in symmetry-adapted perturbation theory AJ Stone, AJ Misquitta Chemical Physics Letters 473 (1-3), 201-205, 2009 | 211 | 2009 |
| 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 | 208 | 2005 |
| 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 | 203 | 2012 |
| 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 | 156 | 2010 |
| Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R CarbóDorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019 | 134 | 2019 |
| Atom–atom potentials from ab initio calculations AJ Stone, AJ Misquitta International Reviews in Physical Chemistry 26 (1), 193-222, 2007 | 125 | 2007 |
| 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 | 123* | 2008 |
| Distributed polarizabilities obtained using a constrained density-fitting algorithm AJ Misquitta, AJ Stone The Journal of chemical physics 124 (2), 2006 | 118 | 2006 |
| 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 | 113 | 2016 |
| Charge transfer from regularized symmetry-adapted perturbation theory AJ Misquitta Journal of chemical theory and computation 9 (12), 5313-5326, 2013 | 104 | 2013 |
| 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 | 97 | 2008 |
| 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 | 84 | 2014 |
| 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 | 80 | 2010 |
Krzysztof SzalewiczProfessor of Physics and Astronomy, University of Delaware在 udel.edu 的电子邮件经过验证
