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Andrew J. Schultz, Ph.D. - Publications

Affiliations: 
Chemical and Biological Engineering State University of New York, Buffalo, Buffalo, NY, United States 
Area:
Molecular Simulation
Website:
http://www.cbe.buffalo.edu/people/other/a_schultz.php
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72 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Moustafa SG, Purohit A, Schultz AJ, Kofke DA. pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging Computer Physics Communications. 258: 107554. DOI: 10.1016/J.Cpc.2020.107554  0.395
2020 Schultz AJ, Kofke DA. 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. PMID 32770918 DOI: 10.1063/5.0021283  0.353
2020 Wheatley RJ, Schultz AJ, Do H, Gokul N, Kofke DA. Cluster integrals and virial coefficients for realistic molecular models. Physical Review. E. 101: 051301. PMID 32575236 DOI: 10.1103/Physreve.101.051301  0.333
2020 Purohit A, Schultz AJ, Kofke DA. Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties. The Journal of Chemical Physics. 152: 014107. PMID 31914768 DOI: 10.1063/1.5129942  0.396
2020 Schultz AJ, Kofke DA. Identifying and estimating bias in overlap-sampling free-energy calculations Molecular Simulation. 1-11. DOI: 10.1080/08927022.2020.1758695  0.327
2019 Messerly RA, Gokul N, Schultz AJ, Kofke DA, Harvey AH. Molecular Calculation of the Critical Parameters of Classical Helium. Journal of Chemical and Engineering Data. 65. PMID 33041367 DOI: 10.1021/Acs.Jced.9B00443  0.385
2019 Elliott JR, Schultz AJ, Kofke DA. Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres. The Journal of Chemical Physics. 151: 204501. PMID 31779334 DOI: 10.1063/1.5126281  0.4
2019 Afzal MAF, Sonpal A, Haghighatlari M, Schultz AJ, Hachmann J. 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. PMID 31762970 DOI: 10.1039/C9Sc02677K  0.634
2019 Jain K, Schultz AJ, Errington JR. Construction of the interface potential from a series of canonical ensemble simulations. The Journal of Chemical Physics. 151: 044103. PMID 31370560 DOI: 10.1063/1.5110922  0.321
2019 Jain K, Schultz AJ, Errington JR. Application of the interface potential approach for studying wetting behavior within a molecular dynamics framework. The Journal of Chemical Physics. 150: 204118. PMID 31153165 DOI: 10.1063/1.5096362  0.374
2019 Trokhymchuk A, Schultz AJ, Kofke DA. Alternative ensemble averages in molecular dynamics simulation of hard spheres Molecular Physics. 117: 3734-3753. DOI: 10.1080/00268976.2019.1664779  0.346
2019 Schultz AJ, Kofke DA. Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models Journal of Chemical & Engineering Data. 64: 3742-3754. DOI: 10.1021/Acs.Jced.9B00183  0.351
2019 Schultz AJ, Kofke DA. Alternatives to conventional ensemble averages for thermodynamic properties Current Opinion in Chemical Engineering. 23: 70-76. DOI: 10.1016/J.Coche.2019.02.002  0.373
2018 Schultz AJ, Kofke DA. Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases. The Journal of Chemical Physics. 149: 204508. PMID 30501268 DOI: 10.1063/1.5053714  0.4
2018 Moustafa SG, Schultz AJ, Kofke DA. Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature. The Journal of Chemical Physics. 149: 124109. PMID 30278666 DOI: 10.1063/1.5043614  0.415
2018 Schultz AJ, Moustafa SG, Kofke DA. No system-size anomalies in entropy of bcc iron at Earth's inner-core conditions. Scientific Reports. 8: 7295. PMID 29740025 DOI: 10.1038/S41598-018-25419-3  0.323
2018 Purohit A, Schultz AJ, Moustafa SG, Errington JR, Kofke DA. Free energy and concentration of crystalline vacancies by molecular simulation Molecular Physics. 116: 3027-3041. DOI: 10.1080/00268976.2018.1481542  0.354
2018 Lin W, Schultz AJ, Kofke DA. Electric-field mapped averaging for the dielectric constant Fluid Phase Equilibria. 470: 17-24. DOI: 10.1016/J.Fluid.2018.01.036  0.349
2017 Irrgang ME, Engel M, Schultz AJ, Kofke DA, Glotzer SC. Virial coefficients and equations of state for hard-polyhedron fluids. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28915732 DOI: 10.1021/Acs.Langmuir.7B02384  0.368
2017 Moustafa SG, Schultz AJ, Zurek E, Kofke DA. Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure Physical Review B. 96. DOI: 10.1103/Physrevb.96.014117  0.316
2017 Yang S, Schultz AJ, Kofke DA. Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models Molecular Physics. 115: 991-1003. DOI: 10.1080/00268976.2017.1301585  0.371
2017 Subramanian R, Schultz AJ, Kofke DA. Quantum virial coefficients of molecular nitrogen Molecular Physics. 115: 869-878. DOI: 10.1080/00268976.2017.1290842  0.395
2017 Subramanian R, Schultz AJ, Kofke DA. Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients Journal of Chemical Physics. 146: 94105. DOI: 10.1063/1.4977597  0.311
2016 Moustafa SG, Schultz AJ, Kofke DA. Harmonically assisted methods for computing the free energy of classical crystals by molecular simulation: A comparative study. Journal of Chemical Theory and Computation. PMID 28030771 DOI: 10.1021/Acs.Jctc.6B01082  0.352
2016 Do H, Feng C, Schultz AJ, Kofke DA, Wheatley RJ. Calculation of high-order virial coefficients for the square-well potential. Physical Review. E. 94: 013301. PMID 27575230 DOI: 10.1103/Physreve.94.013301  0.367
2016 Schultz AJ, Moustafa SG, Lin W, Weinstein SJ, Kofke DA. Reformulation of Ensemble Averages via Coordinate Mapping. Journal of Chemical Theory and Computation. PMID 26950263 DOI: 10.1021/Acs.Jctc.6B00018  0.381
2016 Yang S, Schultz AJ, Kofke DA. Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State Journal of Chemical & Engineering Data. 61: 4296-4312. DOI: 10.1021/Acs.Jced.6B00702  0.387
2016 Schultz AJ, Kofke DA. Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients Fluid Phase Equilibria. 409: 12-18. DOI: 10.1016/J.Fluid.2015.09.016  0.403
2015 Moustafa SG, Schultz AJ, Kofke DA. Very fast averaging of thermal properties of crystals by molecular simulation. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 92: 043303. PMID 26565360 DOI: 10.1103/Physreve.92.043303  0.391
2015 Elliott JR, Schultz AJ, Kofke DA. Combined temperature and density series for fluid-phase properties. I. Square-well spheres. The Journal of Chemical Physics. 143: 114110. PMID 26395690 DOI: 10.1063/1.4930268  0.303
2015 Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA. Communication: Analytic continuation of the virial series through the critical point using parametric approximants. The Journal of Chemical Physics. 143: 071103. PMID 26298108 DOI: 10.1063/1.4929392  0.338
2015 Feng C, Schultz AJ, Chaudhary V, Kofke DA. Eighth to sixteenth virial coefficients of the Lennard-Jones model. The Journal of Chemical Physics. 143: 044504. PMID 26233142 DOI: 10.1063/1.4927339  0.321
2015 Yang JH, Schultz AJ, Errington JR, Kofke DA. The rate of convergence of the virial series in confined systems Molecular Physics. 113: 1179-1189. DOI: 10.1080/00268976.2014.999840  0.368
2015 Moustafa SG, Schultz AJ, Kofke DA. Effects of finite size and proton disorder on lattice-dynamics estimates of the free energy of clathrate hydrates Industrial and Engineering Chemistry Research. 54: 4487-4496. DOI: 10.1021/Ie504008H  0.343
2015 Schultz AJ, Kofke DA, Harvey AH. Molecular-based virial coefficients of CO2-H2O mixtures Aiche Journal. 61: 3029-3037. DOI: 10.1002/Aic.14880  0.363
2014 Schultz AJ, Kofke DA. Quantifying Computational Effort Required for Stochastic Averages. Journal of Chemical Theory and Computation. 10: 5229-34. PMID 26583206 DOI: 10.1021/Ct500792X  0.314
2014 Schultz AJ, Kofke DA. Fifth to eleventh virial coefficients of hard spheres. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 90: 023301. PMID 25215845 DOI: 10.1103/Physreve.90.023301  0.353
2014 Yang S, Schultz AJ, Kofke DA, Harvey AH. Interpreting gas-saturation vapor-pressure measurements using virial coefficients derived from molecular models Journal of Chemical and Engineering Data. 59: 3183-3192. DOI: 10.1021/Je500245F  0.312
2014 Barlow NS, Schultz AJ, Kofke DA, Weinstein SJ. Critical isotherms from virial series using asymptotically consistent approximants Aiche Journal. 60: 3336-3349. DOI: 10.1002/Aic.14531  0.387
2013 Moustafa SG, Schultz AJ, Kofke DA. A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation. The Journal of Chemical Physics. 139: 084105. PMID 24006972 DOI: 10.1063/1.4818990  0.347
2013 Yang JH, Schultz AJ, Errington JR, Kofke DA. Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system. The Journal of Chemical Physics. 138: 134706. PMID 23574251 DOI: 10.1063/1.4798456  0.356
2013 Schultz AJ, Barlow NS, Chaudhary V, Kofke DA. Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors Molecular Physics. 111: 535-543. DOI: 10.1080/00268976.2012.730642  0.364
2013 Kim HM, Schultz AJ, Kofke DA. Second through fifth virial coefficients for model methane-ethane mixtures Fluid Phase Equilibria. 351: 69-73. DOI: 10.1016/J.Fluid.2012.10.014  0.383
2012 Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA. An asymptotically consistent approximant method with application to soft- and hard-sphere fluids. The Journal of Chemical Physics. 137: 204102. PMID 23205976 DOI: 10.1063/1.4767065  0.368
2012 Shaul KR, Schultz AJ, Kofke DA. Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4. The Journal of Chemical Physics. 137: 184101. PMID 23163358 DOI: 10.1063/1.4764857  0.382
2012 Kim HM, Schultz AJ, Kofke DA. Virial equation of state of water based on Wertheim's association theory. The Journal of Physical Chemistry. B. 116: 14078-88. PMID 23148680 DOI: 10.1021/Jp3067475  0.362
2012 Shaul KRS, Schultz AJ, Kofke DA, Moldover MR. Semiclassical fifth virial coefficients for improved ab initio helium-4 standards Chemical Physics Letters. 531: 11-17. DOI: 10.1016/J.Cplett.2012.02.013  0.325
2011 Schultz AJ, Kofke DA. Algorithm for constant-pressure Monte Carlo simulation of crystalline solids. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 84: 046712. PMID 22181312 DOI: 10.1103/Physreve.84.046712  0.352
2011 Shaul KRS, Schultz AJ, Kofke DA. Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients Journal of Chemical Physics. 135. PMID 21974506 DOI: 10.1063/1.3635773  0.388
2011 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of α- and β-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation. The Journal of Chemical Physics. 135: 044125. PMID 21806108 DOI: 10.1063/1.3615941  0.335
2011 Shaul KRS, Schultz AJ, Perera A, Kofke DA. Integral-equation theories and mayer-sampling monte carlo: A tandem approach for computing virial coefficients of simple fluids Molecular Physics. 109: 2395-2406. DOI: 10.1080/00268976.2011.615764  0.35
2011 Tan TB, Schultz AJ, Kofke DA. Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model Molecular Physics. 109: 123-132. DOI: 10.1080/00268976.2010.520041  0.382
2010 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation. The Journal of Chemical Physics. 133: 134104. PMID 20942520 DOI: 10.1063/1.3483899  0.36
2010 Schultz AJ, Kofke DA. Virial coefficients of model alkanes Journal of Chemical Physics. 133. PMID 20849158 DOI: 10.1063/1.3486085  0.393
2010 Kim HM, Schultz AJ, Kofke DA. Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals. The Journal of Physical Chemistry. B. 114: 11515-24. PMID 20704286 DOI: 10.1021/Jp103573K  0.365
2010 Tan TB, Schultz AJ, Kofke DA. Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation Journal of Chemical Physics. 132. PMID 20528014 DOI: 10.1063/1.3432255  0.375
2010 Shaul KRS, Schultz AJ, Kofke DA. The effect of truncation and shift on virial coefficients of Lennard-Jones potentials Collection of Czechoslovak Chemical Communications. 75: 447-462. DOI: 10.1135/Cccc2009113  0.39
2010 Shaul KRS, Schultz AJ, Kofke DA. Mayer-sampling Monte Carlo calculations of methanol virial coefficients Molecular Simulation. 36: 1282-1288. DOI: 10.1080/08927021003699781  0.386
2010 Schultz AJ, Shaul KRS, Yang S, Kofke DA. Modeling solubility in supercritical fluids via the virial equation of state Journal of Supercritical Fluids. 55: 479-484. DOI: 10.1016/J.Supflu.2010.10.042  0.387
2010 Sellers MS, Schultz AJ, Basaran C, Kofke DA. Atomistic modeling of β-Sn surface energies and adatom diffusivity Applied Surface Science. 256: 4402-4407. DOI: 10.1016/J.Apsusc.2010.02.038  0.337
2009 Schultz AJ, Kofke DA. Virial coefficients of Lennard-Jones mixtures. The Journal of Chemical Physics. 130: 224104. PMID 19530759 DOI: 10.1063/1.3148379  0.357
2009 Benjamin KM, Schultz AJ, Kofke DA. Fourth and fifth virial coefficients of polarizable water. The Journal of Physical Chemistry. B. 113: 7810-5. PMID 19435333 DOI: 10.1021/Jp901232M  0.382
2009 Schultz AJ, Kofke DA. Sixth, seventh and eighth virial coefficients of the Lennard-Jones model Molecular Physics. 107: 2309-2318. DOI: 10.1080/00268970903267053  0.375
2009 Schultz AJ, Kofke DA. Interpolation of virial coefficients Molecular Physics. 107: 1431-1436. DOI: 10.1080/00268970902922633  0.348
2004 Schultz AJ, Hall CK, Genzer J. Box length search algorithm for molecular simulation of systems containing periodic structures. The Journal of Chemical Physics. 120: 2049-55. PMID 15268341 DOI: 10.1063/1.1636156  0.318
2002 Schultz AJ, Hall CK, Genzer J. Computer simulation of copolymer phase behavior Journal of Chemical Physics. 117: 10329-10338. DOI: 10.1063/1.1519839  0.319
1994 Johnston DC, Borsa F, Cho JH, Chou FC, Torgeson DR, Vaknin D, Zarestky JL, Ziolo J, Jorgensen JD, Radaelli PG, Schultz AJ, Wagner JL, Cheong SW. Phase diagram and phase separation in La2-xSrxCuO4+δ Journal of Alloys and Compounds. 207: 206-212. DOI: 10.1016/0925-8388(94)90207-0  0.301
1993 Radaelli PG, Jorgensen JD, Schultz AJ, Hunter BA, Wagner JL, Chou FC, Johnston DC. Structure of the superconducting La2CuO4+ delta phases ( delta Physical Review. B, Condensed Matter. 48: 499-510. PMID 10006800 DOI: 10.1103/Physrevb.48.499  0.318
1993 Schultz AJ, Geiser U, Wang HH, Williams JM, Finger LW, Hazen RM. High pressure structural phase transitions in the organic superconductor κ-(ET)2Cu[N(CN)2]Cl Physica C-Superconductivity and Its Applications. 208: 277-285. DOI: 10.1016/0921-4534(93)90199-Z  0.324
1991 Wang XL, Stassis C, Johnston DC, Leung TC, Ye J, Harmon BN, Lander GH, Schultz AJ, Loong CK, Honig JM. The antiferromagnetic form factor of La2NiO4 Journal of Applied Physics. 69: 4860-4862. DOI: 10.1063/1.348204  0.305
1991 Wang HH, Carlson KD, Geiser U, Kini AM, Schultz AJ, Williams JM, Montgomery LK, Kwok WK, Welp U, Vandervoort KG, Boryschuk SJ, Crouch AVS, Kommers JM, Watkins DM, Schriber JE, et al. New κ-phase materials, κ-(ET)2Cu[N(CN)2]X.X=Cl, Br and I. The synthesis, structure and superconductivity above 11 K in the Cl (Tc = 12.8 K, 0.3 kbar) and Br(Tc = 11.6 K) salts Synthetic Metals. 42: 1983-1990. DOI: 10.1016/0379-6779(91)91996-N  0.318
1989 Schultz AJ, Loong C-, Liu JZ, Kwok W-, Crabtree GW, Lam DJ. Single-crystal neutron studies of La1.7Sr0.16Pb0.14CuO4 and La1.7Sr0.3CuO4 Physica C-Superconductivity and Its Applications. 157: 301-306. DOI: 10.1016/0921-4534(89)90019-1  0.309
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