Publications 2010 - 2019 | The Siepmann Group

Publications 2010 - 2019

[228] Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019

Y.G. Chung, E. Haldoupis, B.J. Bucior, M. Haranczyk, S. Lee, H. Zhang, K.D. Vogiatzis, M. Milisavljevic, S. Ling, J.S. Camp, B. Slater, J.I. Siepmann, D.S. Sholl, and R.Q. Snurr

J. Chem. Eng. Data 64, 5985–5998 (2019)

[227] Partial molar properties from molecular simulation using multiple linear regression

DOI: 10.1080/00268976.2019.1648898

T.R. Josephson, R. Singh, M.S. Minkara, and J.I. Siepmann

Mol. Phys. 117, 3589–3602 (2019)

[226] Computational screening of metal–organic frameworks for biogas purification

DOI: 10.1039/C9ME00095J

H. Demir, C.J. Cramer, and J.I. Siepmann

Mol. Syst. Des. Eng. 4, 1125–1135 (2019)

[225] Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis

DOI: 10.1021/acs.cgd.9b01050

B.J. Bucior, A.S. Rosen, M. Haranczyk, Z.P. Yao, M.E. Ziebel, O.K. Farha, J.T. Hupp, J. I. Siepmann, A. Aspuru-Guzik, and R.Q. Snurr

Cryst. Growth Des. 19, 6682–6697 (2019)

[224] Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems

DOI: 10.1021/acs.jced.9b00284

J.L. Chen, B. Xue, K. Mahesh, and J.I. Siepmann

J. Chem. Eng. Data 64, 3755–3771 (2019)

[223] Synthesis, Simulation, and Self-Assembly of a Model Amphiphile To Push the Limits of Block Polymer Nanopatterning

DOI: 10.1021/acs.nanolett.9b01248

L. Barreda, Z.-Y. Shen, Q.P. Chen, T.P. Lodge, J.I. Siepmann, and M.A. Hillmyer

Nano Lett. 19, 4458–4462 (2019)

[222] Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

DOI: 10.1021/acs.jpcc.9b02848

H. Demir, S.J. Stoneburner, W.S. Jeong, D. Ray, X. Zhang, O.K. Farha, C.J. Cramer, J.I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 123, 12935–12946 (2019)

[221] Deep neural network learning of complex binary sorption equilibria from molecular simulation data

DOI: 10.1039/C8SC05340E

Y.Z.S. Sun, R.F. DeJaco, and J.I. Siepmann

Chem. Sci. 10, 4377–4388 (2019)

[220] A new equation of state for homo-polymers in dissipative particle dynamics

DOI: 10.1063/1.5058280

M.S. Minkara, R.H. Hembree, S.N. Jamadagni, A.F. Ghobadi, D.M. Eike, and J.I. Siepmann

J. Chem. Phys. 150, 124104/13 pages (2019)

[219] Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model

DOI: 10.1016/j.chroma.2018.09.018

R.K. Lindsey, B.L. Eggimann, D.R. Stoll, P.W. Carr, M.R. Schure, and J.I. Siepmann

J. Chromtogr. A 1589, 47–55 (2019)

[218] Renewable lubricants with tailored molecular architecture

DOI: 10.1126/sciadv.aav5487

S. Liu, T.R. Josephson, A. Athaley, Q.P. Chen, A. Norton, M. Ierapetritou, J.I. Siepmann, B. Saha, and D.G. Vlachos

Sci. Adv. 5, eaav5487 (2019)

[217] Monte Carlo Simulations of Fluid Phase Equilibria and Interfacial Properties for Water/Alkane Mixtures: An Assessment of Nonpolarizable Water Models and of Departures from the Lorentz–Berthelot Combining Rules

DOI: 10.1021/acs.jced.8b00757

B. Xue, D.B. Harwood, J.L. Chen, and J.I. Siepmann

J. Chem. Eng. Data 63, 4256–4268 (2018)

[216] Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography

DOI: 10.1016/j.chroma.2018.08.049

Q.P. Chen, M.R. Schure, and J.I. Siepmann

J. Chromtogr. A 1573, 78–86 (2018)

[215] First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

DOI: 10.1039/C8CC06178E

E.O. Fetisov, M.S. Shah, J.R. Long, M. Tsapatsis, and J.I. Siepmann

Chem. Comm. 54, 10816–10819 (2018)

[214] A Monte Carlo simulation study of the interfacial tension for water/oil mixtures at elevated temperatures and pressures: Water/n-dodecane, water/toluene, and water/(n-dodecane + toluene)

DOI: 10.1016/j.fluid.2017.06.015

J.L. Chen, B. Xue, D.B. Harwood, Q.P. Chen, C.J. Peters, J.I. Siepmann

Fluid Phase Equil. 476, 16–24 (2018)

[213] Cooperative Catalysis by Surface Lewis Acid/Silanol for Selective Fructose Etherification on Sn-SPP Zeolite

DOI: 10.1021/acscatal.8b01615

T.R. Josephson, R.F. DeJaco, S. Pahari, L. Ren, Q. Guo, M. Tsapatsis, J.I. Siepmann, D.G. Vlachos, and S. Caratzoulas

ACS Catal. 8, 9056–9065 (2018)

[212] Monte Carlo simulations probing the liquid/vapour interface of water/hexane mixtures: adsorption thermodynamics, hydrophobic effect, and structural analysis

DOI: 10.1080/00268976.2018.1471233

M.S. Minkara, T. Josephson, J.L. Chen, C.L. Vennteicher, C.J. Peters, and J.I. Siepmann

Mol. Phys. 116, 3283–3291 (2018)

[211] C2 adsorption in zeolites: in silico screening and sensitivity to molecular models

DOI: 10.1039/C8ME00004B

M.S. Shah, E.O. Fetisov, M. Tsapatsis, and J.I. Siepmann

Mol. Syst. Des. Eng. 3, 619–626 (2018)

[210] Probing Additive Loading in the Lamellar Phase of a Nonionic Surfactant: Gibbs Ensemble Monte Carlo Simulations Using the SDK Force Field

DOI: 10.1021/acs.langmuir.8b00687

M.S. Minkara, R.K. Lindsey, R.H. Hembree, C.L. Vennteicher, S.N. Jamadagni, D.M. Eike, A.F. Ghobadi, P.H. Koenig, and J.I. Siepmann

Langmuir 34, 8245–8254 (2018)

[209] Mercury Capture from Petroleum Using Deep Eutectic Solvents

DOI: 10.1021/acs.iecr.8b00967

S.E.E. Warrag, E.O. Fetisov, D.J.G.P. van Osch, D.B. Harwood, M.C. Kroon, J.I. Siepmann, and C.J. Peters

Ind. Eng. Chem. Res. 57, 9222–9230 (2018)

[208] Understanding the unique sorption of alkane-α, ω-diols in silicalite-1

DOI: 10.1063/1.5026937

R.F. DeJaco, B. Elyassi, M. Dorneles De Mello, N. Mittal, M. Tsapatsis, and J.I. Siepmann

J. Chem. Phys. 149, art. no. 072331/17 pages (2018)

[207] Understanding the Molecular Weight Dependence of χ and the Effect of Dispersity on Polymer Blend Phase Diagrams

DOI: 10.1021/acs.macromol.8b00604

Q.P. Chen, S. Xie, R. Foudazi, T.P. Lodge, and J.I. Siepmann

Macromolecules 51, 3774-3787 (2018)

[206] Computational Design of High-χ Block Oligomers for Accessing 1 nm Domains

DOI: 10.1021/acsnano.7b09122

Q.P. Chen, L. Barreda, L.E. Oquendo, M.A. Hillmyer, T.P. Lodge, and J.I. Siepmann

ACS Nano 12, 4351-4361 (2018)

[205] Supersaturated calcium carbonate solutions are classical

DOI: 10.1126/sciadv.aao6283

K. Henzler, E.O. Fetisov, M. Galib, B.A. Legg, C. Borca, J.M. Xto, S. Pin, J.L. Fulton, G.K. Schenter, N. Govind, J.I. Siepmann, C.J. Mundy, T. Huthwelker, and J.J. De Yoreo

Sci. Adv. 4, art. no. eaao6283/11 pages (2018)

[204] Efficient calculation of absorption spectra in solution: Approaches for selecting representative solvent configurations and for reducing the number of explicit solvent molecules

DOI: 10.3866/PKU.WHXB201701083

B. Xue, T. Chen, and J.I. Siepmann

Acta Phys. Chem. Sin. 34, 1106-1115 (2018)

[203] Understanding the Reactive Adsorption of H2S and CO2 in Sodium‐Exchanged Zeolites

DOI: 10.1002/cphc.201700993

E.O. Fetisov, M.S. Shah, C. Knight, M. Tsapatsis, and J.I. Siepmann

ChemPhysChem 19, 512-518 (2018)

[202] First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

DOI: 10.1021/acs.jpcb.7b10422

E.O. Fetisov, D.B. Harwood, I-F.W. Kuo, S.E.E. Warrag, M.C. Kroon, C.J. Peters, and J.I. Siepmann

J. Phys. Chem. B 122, 1245-1254 (2018)

[201] Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

DOI: 10.1021/acs.jpcc.7b04991

T. Zhou, P. Bai, J.I. Siepmann, and A.E. Clark

J. Phys. Chem. C 121, 22015-22024 (2017)

[200] Transferable potentials for phase equilibria. Improved united‐atom description of ethane and ethylene

DOI: 10.1002/aic.15816

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

AIChE J. 63, 5098-5110 (2017)

[199] Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis

DOI: 10.1016/j.memsci.2017.06.075

N. Mittal, P. Bai, J.I. Siepmann, P. Daoutidis, and M. Tsapatsis

J. Membrane Sci. 540, 464-476 (2017)

[198] Separation of Thiophene from Aliphatic Hydrocarbons Using Tetrahexylammonium-Based Deep Eutectic Solvents as Extracting Agents

DOI: 10.1021/acs.jced.7b00168

S.E.E. Warrag, N.R. Rodriguez, I.M.Nashef, M. van Sint Annaland, J.I. Siepmann, M.C. Kroon, and C.J. Peters

J. Chem. Eng. Data 62, 2911-2919

[197] Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

DOI: 10.1021/acs.langmuir.7b02097

A. Farzaneh, R.F. DeJaco, L. Ohlin, A. Holmgren, J.I. Siepmann, and M. Grahn

Langmuir 33, 8420-8427 (2017)

[196] Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

DOI: 10.1021/acs.chemmater.7b01565

Y.G. Chung, P. Bai, M. Haranczyk, K.T. Leperti, P. Li, H. Zhang, T.C. Want, T. Duerinck, F. You, J.T. Hupp, O.K. Farha, J.I. Siepmann, and R.Q. Snurr

Chem. Mater. 29, 6315-6328 (2017)

[195] Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

DOI: 10.1002/adfm.201700864

R. Tiriolo, N. Rangnekar, H. Zhang, M. Shete, P. Bai, J. Nelson, E. Karapetrova, C.W. Macosko, J.I. Siepmann, E. Lamanna, A. Lavano, and M. Tsapatsis

Adv. Funct. Mater. 27, 1700864 (2017)

[194] Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets

DOI: 10.1038/nature21421

M.Y. Jeon, D. Kim, P. Kumar, P.S. Lee, N. Rangenekar, P. Bai, M. Shete, B. Elyassi, H.S. Lee, K. Narasimharao, S.N. Basahel, S. Al-Thabaiti, W. Xu, H.J. Cho, E.O. Fetisov, R. Thyagarajan, R.F. DeJaco, W. Fan, K.A. Mkhoyan, J.I. Siepmann, and M. Tsapatsis

Nature 543, 690-694 (2017)

[193] Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations

DOI: 10.1021/acs.jctc.6b01222

Q.P. Chen, B. Xue, and J.I. Siepmann

J. Chem. Theor. Comp. 13, 1556-1565 (2017)

[192] Assessment and Optimization of Configurational-Bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble

DOI: 10.1021/acs.jctc.6b00973

P. Bai and J.I. Siepmann

J. Chem. Theor. Comp. 13, 431-440 (2017)

[191] A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations

DOI: 10.1016/j.memsci.2016.06.041

N. Mittal, P. Bai, A. Kelloway, J.I. Siepmann, P. Daoutidis, and M. Tsapatsis

J. Membr. Sci. 520, 434-449 (2016)

[190] Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

DOI: 10.1021/acs.jpcc.6b07115

K.D. Vogiatzis, E. Haldoupis, D.J. Xiao, J.R. Long, J.I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 120, 18707-18712 (2016)

[189] Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets

DOI: 10.1021/acsnano.6b02856

P. Bai, E. Haldoupis, P.J. Dauenhauer, M. Tsapatsis, and J.I. Siepmann

ACS Nano 10, 7612-7618 (2016)

[188] First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors

DOI: 10.1021/acscentsci.6b00095

E.O. Fetisov, I-F.W. Kuo, C. Knight, J. VandeVondele, T. Van Voorhis, and J.I. Siepmann

ACS Central Science 2, 409-415 (2016)

[187] CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

DOI: 10.1021/acs.jpcc.6b02235

J. Borycz, D. Tiana, E. Haldoupis, J.C. Sung, O.K. Farha, J.I. Siepmann, and L. Gagliardi

J. Phys. Chem. C 120, 12819-12830 (2016)

[186] Molecular Simulation of Olefin Oligomer Blend Phase Behavior

DOI: 10.1021/acs.macromol.6b00394

Q.P. Chen, J.D. Chu, R.F. DeJaco, T.P. Lodge, and J.I. Siepmann

Macromolecules 49, 3975-3985 (2016)

[185] Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

DOI: 10.1002/anie.201682061

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

Angew. Chem. Intl. Ed. 55, 5938-5942 (2016)

[184] Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study

DOI: 10.1021/acs.jpcb.5b09975

E.O. Fetisov and J.I. Siepmann

J. Phys. Chem. B 120, 1972-1978 (2016)

[183] Adsorptive Separation of 1-Butanol from Aqueous Solutions Using MFI- and FER-Type Zeolite Frameworks: A Monte Carlo Study

DOI: 10.1021/acs.langmuir.5b04483

R.F. DeJaco, P. Bai, M. Tsapatsis, and J.I. Siepmann

Langmuir 32, 2093-2101 (2016)

[182] A Monte Carlo simulation study of the liquid–liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures

DOI: 10.1016/j.fluid.2015.07.011

D.B. Harwood, C.J. Peters, and J.I. Siepmann

Fluid Phase Equil. 407, 269-279 (2016)

[181] Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites

DOI: 10.1021/acs.langmuir.5b03015

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

Langmuir 31, 12268-12278 (2015)

[180] Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature

DOI: 10.1063/1.4934220

S.J. Keasler and J.I. Siepmann

J. Chem. Phys. 143, art. no. 164516/6 pages (2015)

[179] Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations

DOI:10.1063/1.4930848

M. Dinpajooh, P. Bai, D.A. Allan, and J.I. Siepmann

J. Chem. Phys. 143, art. no. 114113/13 pages (2015)

[178] Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal–Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

DOI: 10.1021/acs.jpcc.5b03700

E. Haldoupis, J. Borycz, H.-L. Shi, K.D. Vogiatzis, P. Bai, W.L. Queen, L. Gagliardi, and J.I. Siepmann

J. Phys. Chem. C 119, 16058-16071 (2015)

[177] Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

DOI: 10.1021/acs.jpcb.5b02536

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

J. Phys. Chem. B 119, 7041-7052 (2015)

[176] Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

DOI: 10.1038/ncomms6912

P. Bai, M.Y. Jeon, L.M. Ren, C. Knight, M.W. Deem, M. Tsapatsis, and J.I. Siepmann

Nat. Commun. 6, art. no. 5912/9 pages (2015)

[175] Liquid–liquid equilibria for soft-repulsive particles: Improved equation of state and methodology for representing molecules of different sizes and chemistry in dissipative particle dynamics

DOI: 10.1063/1.4905918

T.P. Liyana-Ararchchi, S.N. Jamadagni, D. Eike, P.H. Koenig, and J.I. Siepmann

J. Chem. Phys. 142, art. no. 044902/13 pages (2015)

[174] Prediction of Vapor–Liquid Coexistence Properties and Critical Points of Polychlorinated Biphenyls from Monte Carlo Simulations with the TraPPE–EH Force Field

DOI: 10.1021/je500461s

E.O. Fetisov and J.I. Siepmann

J. Chem. Eng. Data 59, 3301-3306 (2014)

[173] Deconstructing Hydrogen-Bond Networks in Confined Nanoporous Materials: Implications for Alcohol–Water Separation

DOI: 10.1021/jp502867v

C.H. Wang, P. Bai, J.I. Siepmann, and A.E. Clark

J. Phys. Chem. C 118, 19723-19732 (2014)

[172] Understanding the Unusual Adsorption Behavior in Hierarchical Zeolite Nanosheets

DOI: 10.1002/cphc.201402189

P. Bai, D.H. Olson, M. Tsapatsis, and J.I. Siepmann

ChemPhysChem 15, 2225-2229 (2014)

[171] Monte Carlo Simulations of Thin Hydrocarbon Films: Composition Heterogeneity and Structure at the Solid–Liquid and Liquid–Vapor Interfaces

DOI: 10.1021/la4048598

S. Wenzel, H. Nemec, K.E. Anderson, and J.I. Siepmann

Langmuir 30, 3086-3094 (2014)

[170] An online parameter and property database for the TraPPE force field

DOI: 10.1080/08927022.2013.842994

B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann

Molec. Simul. 40, 101-105 (2014)

[169] A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

DOI: 10.1016/j.fluid.2013.07.018

P. Bai, P. Ghosh, J. Sung, D. Kohen, J.I. Siepmann, and R.Q. Snurr

Fluid Phase Equil. 366, 146-151 (2014)

[168] Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations

DOI: 10.1021/jz500079e

J. Friedrich, H. Yu, H.R. Leverentz, P. Bai, J.I. Siepmann, and D.G. Truhlar

J. Phys. Chem. Lett. 5, 666-670 (2014)

[167] Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers

DOI: 10.1016/j.fluid.2013.09.034

S.J. Keasler, P. Bai, M. Tsapatsis, and J.I. Siepmann

Fluid Phase Equil. 362, 118-124 (2014)

[166] TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

DOI: 10.1021/jp4074224

P. Bai, M. Tsapatsis, and J.I. Siepmann

J. Phys. Chem. C 117, 24375-24387 (2013)

[165] Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations

DOI: 10.1080/08927022.2013.828209

A.D. Cortes-Morales, I.G. Econonmou, C.J. Peters, and J.I. Siepmann

Molec. Simul. 39, 1135-1142 (2013)

[164] Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field

DOI: 10.1007/s00214-013-1388-y

B.L. Eggimann, V.V. Vostrikov, G. Veglia, and J.I. Siepmann

Theor. Chem. Acc. 132, art. no. 1388/16 pages (2013)

[163] Adsorption of glucose into zeolite beta from aqueous solution

DOI: 10.1002/aic.14104

P. Bai, J.I. Siepmann, and M.W. Deem

AIChE J. 59, 3523-3529 (2013)

[162] Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

DOI: 10.1039/C3CP51762D

M.J. McGrath, I-F.W. Kuo, B.F. Ngouana, J.N. Ghogomu, C.J. Mundy, A.V. Marenich, C.J. Cramer, D.G. Truhlar, and J.I. Siepmann

Phys. Chem. Chem. Phys. 15, 13578-13585 (2013)

[161] Molecular insights for the optimization of solvent‐based selective extraction of ethanol from fermentation broths

DOI: 10.1002/aic.14055

S.J. Keasler, J.L. Lewin, N.E. Schultz, R.B. Ross, N.M. Gryska, M. Nakamura, and J.I. Siepmann

AIChE J. 59, 3065-3070 (2013)

[160] Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations

DOI: 10.1016/j.fluid.2012.08.014

P. Bai and J.I. Siepmann

Fluid Phase Equil. 351, 1-6 (2013)

[159] Energetics of Atmospherically Implicated Clusters Made of Sulfuric Acid, Ammonia, and Dimethyl Amine

DOI: 10.1021/jp402346u

H.R. Leverentz, J.I. Siepmann, D.G. Truhlar, V. Loukonen, and H. Vehkamaki

J. Phys. Chem. A 117, 3819-3825 (2013)

[158] Transferable Potentials for Phase Equilibria. 10. Explicit-Hydrogen Description of Substituted Benzenes and Polycyclic Aromatic Compounds

DOI: 10.1021/jp307328x

N. Rai and J.I. Siepmann

J. Phys. Chem. B 117, 273-288 (2013)

[157] Efficient methods for including quantum effects in Monte Carlo calculations of large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions

DOI: 10.1063/1.4772667

S.L. Mielke, M. Dinpajooh, J.I. Siepmann, and D.G. Truhlar

J. Chem. Phys. 138, art. no. 014110/15 pages (2013)

[156] Acid–base chemical reaction model for nucleation rates in the polluted atmospheric boundary layer

DOI: 10.1073/pnas.1210285109

M. Chen., M. Titcombe, J.-K. Jiang, C. Jen, C.-G. Kuang, M.L. Fischer, F.L. Eisele, J.I. Siepmann, D.R. Hanson, J. Zhao, and P.H. McMurry

Proc. Natl. Acad. Sci. USA 109, 18713-18718 (2012)

[155] Multicomponent Adsorption of Alcohols onto Silicalite-1 from Aqueous Solution: Isotherms, Structural Analysis, and Assessment of Ideal Adsorbed Solution Theory

DOI: 10.1021/la303247c

P. Bai, M. Tsapatsis, and J.I. Siepmann

Langmuir 28, 15566-15576 (2012)

[154] Transferable Potentials for Phase Equilibria–United Atom Description of Five- and Six-Membered Cyclic Alkanes and Ethers

DOI: 10.1021/jp302975c

S.J. Keasler, S.M. Charan, C.D. Wick, I.G. Econonmou, and J.I. Siepmann

J. Phys. Chem. B 116, 11234-11246 (2012)

[153] Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

DOI: 10.1039/C2CP24113G

H.R. Leverentz, K.A. Maerzke, S.J. Keasler, J.I. Siepmann, and D.G. Truhlar

Phys. Chem. Chem. Phys. 14, 7669-7678 (2012)

[152] Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study

DOI: 10.1039/C2CP22325B

B.S. Mallik, I-F.W. Kuo, L.E. Fried, and J.I. Siepmann

Phys. Chem. Chem. Phys. 14, 4884-4890 (2012)

[151] A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography

DOI: 10.1016/j.chroma.2011.11.039

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1223, 24-34 (2012)

[150] Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases

DOI: 10.1016/j.chroma.2011.10.043

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1218, 9183-9193 (2011)

[149] Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

DOI: 10.1039/C1CP21890E

M.J. McGrath, I-F.W. Kuo, and J.I. Siepmann

Phys. Chem. Chem. Phys. 13, 19943-19950 (2011)

[148] Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

DOI: 10.1021/jp205072v

M.J. McGrath, I-F.W. Kuo, J.N. Ghogomu, C.J. Mundy, and J.I. Siepmann

J. Phys. Chem. B 115, 11688-11692 (2011)

[147] Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

DOI: 10.1063/1.3633239

M.D. Baer, C.J. Mundy, M.J. McGrath, I-F.W. Kuo, J.I. Siepmann, and D.J. Tobias

J. Chem. Phys. 135, art. no. 124712/8 pages (2011)

[146] Phase Diagram of Water under an Applied Electric Field

DOI: 10.1103/PhysRevLett.107.155702

J.L. Aragones, L.G. MacDowell, J.I. Siepmann, and C. Vega

Phys. Rev. Lett. 107, art. no. 155702/4 pages (2011)

[145] Correlations for Adsorption of Oxygenates onto Zeolites from Aqueous Solutions

DOI: 10.1021/jp208143t

E. E. Mallon, I.J. Babnineau, J. Kranz, Y. Guefrachi, J.I. Siepmann, A. Bhan, and M. Tsapatsis

J. Phys. Chem. B 115, 11431-11438 (2011)

[144] Gibbs ensemble Monte Carlo simulations for the liquid–liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report

DOI: 10.1016/j.fluid.2011.06.003

P. Bai and J.I. Siepmann

Fluid Phase Equil. 310, 11-18 (2011)

[143] Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules

DOI: 10.1007/s00214-011-0973-1

M. Dinpajooh, S.J. Keasler, D.G. Truhlar, and J.I. Siepmann

Theor. Chem. Acc. 130, 83-93 (2011)

[R27] Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal–Organic Framework Adsorbents and Membranes

DOI: 10.1021/acs.chemrev.7b00095

M.S. Shah, M. Tsapatsis, and J.I. Siepmann

Chem. Rev. 117, 9755-9803 (2017)

[R26] A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing

DOI: 10.1146/annurev-chembioeng-060816-101303

H. Nguyen, R.F. DeJaco, N. Mittal, J.I. Siepmann, M. Tsapatsis, M.A. Snyder, W. Fan, B. Saha, and D.G. Vlachos

Annu. Rev. Chem. Biomol. 8, 115-137 (2017)

[R25] How Reversed-Phase Liquid Chromatography Works

M.R. Schure, J.L. Rafferty, L. Zhang, and J.I. Siepmann

LC GC North America 31, 630-637 (2013)

[R24] Molecular simulation studies of reversed-phase liquid chromatography

DOI: 10.1016/j.chroma.2013.02.040

R.K. Lindsey, J.L. Rafferty, B.L. Eggimann, J.I. Siepmann, and M.R. Schure

J. Chromatogr. A 1287, 60-82 (2013)

[R23] Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales

DOI: 10.1007/128_2011_210

J.L. Rafferty, J.I. Siepmann, and M.R. Schure

Topics in Current Chemistry, Vol. 307 Eds. B. Kirchner and J. Vrabec, Springer: Berlin, 2012, pp. 181-200