| Best practices for quantification of uncertainty and sampling quality in molecular simulations [Article v1. 0] A Grossfield, PN Patrone, DR Roe, AJ Schultz, DW Siderius, ... Living journal of computational molecular science 1 (1), 5067, 2018 | 184 | 2018 |
| Computer simulation of block copolymer/nanoparticle composites AJ Schultz, CK Hall, J Genzer Macromolecules 38 (7), 3007-3016, 2005 | 177 | 2005 |
| Higher-order virial coefficients of water models KM Benjamin, JK Singh, AJ Schultz, DA Kofke The Journal of Physical Chemistry B 111 (39), 11463-11473, 2007 | 110 | 2007 |
| Sixth, seventh and eighth virial coefficients of the Lennard-Jones model AJ Schultz, DA Kofke Molecular Physics 107 (21), 2309-2318, 2009 | 101 | 2009 |
| Computer simulation of copolymer phase behavior AJ Schultz, CK Hall, J Genzer The Journal of chemical physics 117 (22), 10329-10338, 2002 | 95 | 2002 |
| Fifth to eleventh virial coefficients of hard spheres AJ Schultz, DA Kofke Physical Review E 90 (2), 023301, 2014 | 74 | 2014 |
| Fourth and fifth virial coefficients of polarizable water KM Benjamin, AJ Schultz, DA Kofke The Journal of Physical Chemistry B 113 (22), 7810-7815, 2009 | 66 | 2009 |
| Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering KM Benjamin, AJ Schultz, DA Kofke The Journal of Physical Chemistry C 111 (43), 16021-16027, 2007 | 63 | 2007 |
| Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases AJ Schultz, DA Kofke The Journal of Chemical Physics 149 (20), 2018 | 58 | 2018 |
| Virial coefficients of model alkanes AJ Schultz, DA Kofke The Journal of chemical physics 133 (10), 2010 | 57 | 2010 |
| Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4 KRS Shaul, AJ Schultz, DA Kofke The Journal of chemical physics 137 (18), 2012 | 56 | 2012 |
| Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients KM Benjamin, AJ Schultz, DA Kofke Industrial & engineering chemistry research 45 (16), 5566-5573, 2006 | 56 | 2006 |
| Eighth to sixteenth virial coefficients of the Lennard-Jones model C Feng, AJ Schultz, V Chaudhary, DA Kofke The Journal of chemical physics 143 (4), 2015 | 53 | 2015 |
| Atomistic modeling of β-Sn surface energies and adatom diffusivity MS Sellers, AJ Schultz, C Basaran, DA Kofke Applied surface science 256 (13), 4402-4407, 2010 | 51 | 2010 |
| Lattice strain due to an atomic vacancy S Li, MS Sellers, C Basaran, AJ Schultz, DA Kofke International journal of molecular sciences 10 (6), 2798-2808, 2009 | 50 | 2009 |
| An asymptotically consistent approximant method with application to soft-and hard-sphere fluids NS Barlow, AJ Schultz, SJ Weinstein, DA Kofke The Journal of Chemical Physics 137 (20), 2012 | 48 | 2012 |
| A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules MAF Afzal, A Sonpal, M Haghighatlari, AJ Schultz, J Hachmann Chemical science 10 (36), 8374-8383, 2019 | 46 | 2019 |
| Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients KRS Shaul, AJ Schultz, DA Kofke The Journal of chemical physics 135 (12), 2011 | 46 | 2011 |
| Etomica: An object‐oriented framework for molecular simulation AJ Schultz, DA Kofke Journal of Computational Chemistry 36 (8), 573-583, 2015 | 41 | 2015 |
| Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors AJ Schultz, NS Barlow, V Chaudhary, DA Kofke Molecular Physics 111 (4), 535-543, 2013 | 39 | 2013 |
