Andrew J. Schultz, Ph.D.

Chemical and Biological Engineering State University of New York, Buffalo, Buffalo, NY, United States 
Molecular Simulation
"Andrew Schultz"
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Moustafa SG, Purohit A, Schultz AJ, et al. (2021) pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging Computer Physics Communications. 258: 107554
Schultz AJ, Kofke DA. (2020) Erratum: "Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases" [J. Chem. Phys. 149, 204508 (2018)]. The Journal of Chemical Physics. 153: 059901
Wheatley RJ, Schultz AJ, Do H, et al. (2020) Cluster integrals and virial coefficients for realistic molecular models. Physical Review. E. 101: 051301
Purohit A, Schultz AJ, Kofke DA. (2020) Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties. The Journal of Chemical Physics. 152: 014107
Schultz AJ, Kofke DA. (2020) Identifying and estimating bias in overlap-sampling free-energy calculations Molecular Simulation. 1-11
Messerly RA, Gokul N, Schultz AJ, et al. (2019) Molecular Calculation of the Critical Parameters of Classical Helium. Journal of Chemical and Engineering Data. 65
Elliott JR, Schultz AJ, Kofke DA. (2019) Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres. The Journal of Chemical Physics. 151: 204501
Afzal MAF, Sonpal A, Haghighatlari M, et al. (2019) A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules. Chemical Science. 10: 8374-8383
Jain K, Schultz AJ, Errington JR. (2019) Construction of the interface potential from a series of canonical ensemble simulations. The Journal of Chemical Physics. 151: 044103
Jain K, Schultz AJ, Errington JR. (2019) Application of the interface potential approach for studying wetting behavior within a molecular dynamics framework. The Journal of Chemical Physics. 150: 204118
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