Articles with public access mandates - Andrew J. SchultzLearn more
Not available anywhere: 9
Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients
AJ Schultz, DA Kofke
Fluid Phase Equilibria 409, 12-18, 2016
Mandates: US National Science Foundation
Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models
AJ Schultz, DA Kofke
Journal of Chemical & Engineering Data 64 (9), 3742-3754, 2019
Mandates: US National Science Foundation
Total Synthesis of Stemoamide, 9a-epi-Stemoamide, and 9a, 10-epi-Stemoamide: Divergent Stereochemistry of the Final Methylation Steps
JH Siitonen, D Csokas, I Papai, PM Pihko
Synlett 31 (16), 1581-1586, 2020
Mandates: Academy of Finland, National Office for Research, Development and Innovation …
Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models
S Yang, AJ Schultz, DA Kofke
Molecular Physics 115 (8), 991-1003, 2017
Mandates: US National Science Foundation
Speed of sound in helium-4 from ab initio acoustic virial coefficients
N Gokul, AJ Schultz, DA Kofke
Journal of Chemical & Engineering Data 66 (8), 3258-3281, 2021
Mandates: US National Science Foundation
Alternative ensemble averages in molecular dynamics simulation of hard spheres
A Trokhymchuk, AJ Schultz, DA Kofke
Molecular Physics 117 (23-24), 3734-3753, 2019
Mandates: US National Science Foundation
Quantum virial coefficients of molecular nitrogen
R Subramanian, AJ Schultz, DA Kofke
Molecular Physics 115 (7), 869-878, 2017
Mandates: US National Science Foundation
Identifying and estimating bias in overlap-sampling free-energy calculations
AJ Schultz, DA Kofke
Molecular Simulation 47 (5), 379-389, 2021
Mandates: US National Science Foundation
Evaluation of osmotic virial coefficients via restricted Gibbs ensemble simulations, with support from gas-phase mixture coefficients
A Bansal, AJ Schultz, DA Kofke
The Journal of Physical Chemistry B 125 (26), 7262-7272, 2021
Mandates: US National Science Foundation
Available somewhere: 28
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), 2018
Mandates: US National Institutes of Health
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
Mandates: US National Science Foundation
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
Mandates: US National Science Foundation, US National Institutes of Health
Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure
SG Moustafa, AJ Schultz, E Zurek, DA Kofke
Physical Review B 96 (1), 014117, 2017
Mandates: US National Science Foundation
Reformulation of ensemble averages via coordinate mapping
AJ Schultz, SG Moustafa, W Lin, SJ Weinstein, DA Kofke
Journal of chemical theory and computation 12 (4), 1491-1498, 2016
Mandates: US National Science Foundation
Virial coefficients and equations of state for hard polyhedron fluids
ME Irrgang, M Engel, AJ Schultz, DA Kofke, SC Glotzer
Langmuir 33 (42), 11788-11796, 2017
Mandates: US National Science Foundation, US Department of Defense, German Research …
Harmonically assisted methods for computing the free energy of classical crystals by molecular simulation: A comparative study
SG Moustafa, AJ Schultz, DA Kofke
Journal of Chemical Theory and Computation 13 (2), 825-834, 2017
Mandates: US National Science Foundation
Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature
SG Moustafa, AJ Schultz, DA Kofke
The Journal of chemical physics 149 (12), 2018
Mandates: US National Science Foundation
Force-sampling methods for density distributions as instances of mapped averaging
A Purohit, AJ Schultz, DA Kofke
Molecular Physics 117 (20), 2822-2829, 2019
Mandates: US National Science Foundation
Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres
JR Elliott, AJ Schultz, DA Kofke
The Journal of Chemical Physics 151 (20), 2019
Mandates: US National Science Foundation
Cluster integrals and virial coefficients for realistic molecular models
RJ Wheatley, AJ Schultz, H Do, N Gokul, DA Kofke
Physical Review E 101 (5), 051301, 2020
Mandates: US National Science Foundation
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