| Year |
Citation |
Score |
| 2023 |
Cortés Morales AD, Diamantonis N, Economou IG, Peters CJ, Siepmann JI. Molecular Modeling of Double Retrograde Vaporization Using Monte Carlo Simulations and Equations of State. The Journal of Physical Chemistry. B. 127: 3672-3681. PMID 37067787 DOI: 10.1021/acs.jpcb.3c00706 |
0.355 |
|
| 2021 |
Shen Z, Sun Y, Lodge TP, Siepmann JI. Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations. The Journal of Physical Chemistry. B. PMID 33989001 DOI: 10.1021/acs.jpcb.1c02389 |
0.307 |
|
| 2020 |
Shen Z, Chen JL, Vernadskaia V, Ertem SP, Mahanthappa MK, Hillmyer MA, Reineke TM, Lodge TP, Siepmann JI. From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains. Journal of the American Chemical Society. PMID 32392052 DOI: 10.1021/Jacs.0C01829 |
0.364 |
|
| 2020 |
Eggimann BL, Siepmann JI. Temperature effects on the spatial distribution of electrolyte mixtures at the aqueous liquid-vapor interface. Physical Chemistry Chemical Physics : Pccp. PMID 32249858 DOI: 10.1039/C9Cp06729A |
0.363 |
|
| 2020 |
Rahbari A, Josephson TR, Sun Y, Moultos OA, Dubbeldam D, Siepmann JI, Vlugt TJH. Multiple Linear Regression and Thermodynamic Fluctuations are Equivalent for Computing Thermodynamic Derivatives from Molecular Simulation Fluid Phase Equilibria. 523: 112785. DOI: 10.1016/J.Fluid.2020.112785 |
0.343 |
|
| 2020 |
DeJaco RF, Loprete K, Pennisi K, Majumdar S, Siepmann JI, Daoutidis P, Murnen H, Tsapatsis M. Modeling and simulation of gas separations with
spiral‐wound
membranes Aiche Journal. 66. DOI: 10.1002/Aic.16274 |
0.313 |
|
| 2019 |
Barreda L, Shen Z, Chen QP, Lodge TP, Siepmann JI, Hillmyer MA. Synthesis, Simulation, and Self-Assembly of a Model Amphiphile To Push the Limits of Block Polymer Nanopatterning. Nano Letters. PMID 31188012 DOI: 10.1021/Acs.Nanolett.9B01248 |
0.358 |
|
| 2019 |
Sun Y, DeJaco RF, Siepmann JI. Deep neural network learning of complex binary sorption equilibria from molecular simulation data. Chemical Science. 10: 4377-4388. PMID 31057764 DOI: 10.1039/C8Sc05340E |
0.402 |
|
| 2019 |
Minkara MS, Hembree RH, Jamadagni SN, Ghobadi AF, Eike DM, Siepmann JI. A new equation of state for homo-polymers in dissipative particle dynamics. The Journal of Chemical Physics. 150: 124104. PMID 30927875 DOI: 10.1063/1.5058280 |
0.331 |
|
| 2019 |
Liu S, Josephson TR, Athaley A, Chen QP, Norton A, Ierapetritou M, Siepmann JI, Saha B, Vlachos DG. Renewable lubricants with tailored molecular architecture. Science Advances. 5: eaav5487. PMID 30746491 DOI: 10.1126/Sciadv.Aav5487 |
0.332 |
|
| 2019 |
Josephson TR, Singh R, Minkara MS, Fetisov EO, Siepmann JI. Partial molar properties from molecular simulation using multiple linear regression Molecular Physics. 117: 3589-3602. DOI: 10.1080/00268976.2019.1648898 |
0.385 |
|
| 2019 |
Eggimann BL, Sun Y, DeJaco RF, Singh R, Ahsan M, Josephson TR, Siepmann JI. Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database Journal of Chemical & Engineering Data. 65: 1330-1344. DOI: 10.1021/Acs.Jced.9B00756 |
0.408 |
|
| 2019 |
Chen JL, Xue B, Mahesh K, Siepmann JI. Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems Journal of Chemical & Engineering Data. 64: 3755-3771. DOI: 10.1021/Acs.Jced.9B00284 |
0.468 |
|
| 2018 |
Lindsey RK, Eggimann BL, Stoll DR, Carr PW, Schure MR, Siepmann JI. Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model. Journal of Chromatography. A. PMID 30797577 DOI: 10.1016/J.Chroma.2018.09.018 |
0.357 |
|
| 2018 |
Chen QP, Schure MR, Siepmann JI. Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography. Journal of Chromatography. A. PMID 30236413 DOI: 10.1016/J.Chroma.2018.08.049 |
0.352 |
|
| 2018 |
Fetisov EO, Shah MS, Long JR, Tsapatsis M, Siepmann JI. First principles Monte Carlo simulations of unary and binary adsorption: CO, N, and HO in Mg-MOF-74. Chemical Communications (Cambridge, England). PMID 30152487 DOI: 10.1039/C8Cc06178E |
0.382 |
|
| 2018 |
DeJaco RF, Elyassi B, Dorneles de Mello M, Mittal N, Tsapatsis M, Siepmann JI. Understanding the unique sorption of alkane-, -diols in silicalite-1. The Journal of Chemical Physics. 149: 072331. PMID 30134689 DOI: 10.1063/1.5026937 |
0.362 |
|
| 2018 |
Minkara MS, Lindsey RK, Hembree RH, Venteicher CL, Jamadagni SN, Eike DM, Ghobadi AF, Koenig PH, Siepmann JI. Probing Additive Loading in the Lamellar Phase of a Nonionic Surfactant: Gibbs Ensemble Monte Carlo Simulations using the SDK Force Field. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 29902016 DOI: 10.1021/Acs.Langmuir.8B00687 |
0.428 |
|
| 2018 |
Chen QP, Barreda L, Oquendo LE, Hillmyer MA, Lodge TP, Siepmann JI. Computational Design of High-χ Block Oligomers for Accessing 1-Nanometer Domains. Acs Nano. PMID 29659247 DOI: 10.1021/Acsnano.7B09122 |
0.353 |
|
| 2018 |
Henzler K, Fetisov EO, Galib M, Baer MD, Legg BA, Borca C, Xto JM, Pin S, Fulton JL, Schenter GK, Govind N, Siepmann JI, Mundy CJ, Huthwelker T, De Yoreo JJ. Supersaturated calcium carbonate solutions are classical. Science Advances. 4: eaao6283. PMID 29387793 DOI: 10.1126/Sciadv.Aao6283 |
0.306 |
|
| 2018 |
Minkara MS, Josephson T, Venteicher CL, Chen JL, Stein DJ, Peters CJ, Siepmann JI. Monte Carlo simulations probing the liquid/vapour interface of water/hexane mixtures: adsorption thermodynamics, hydrophobic effect, and structural analysis Molecular Physics. 116: 3283-3291. DOI: 10.1080/00268976.2018.1471233 |
0.427 |
|
| 2018 |
Josephson TR, DeJaco RF, Pahari S, Ren L, Guo Q, Tsapatsis M, Siepmann JI, Vlachos DG, Caratzoulas S. Cooperative Catalysis by Surface Lewis Acid/Silanol for Selective Fructose Etherification on Sn-SPP Zeolite Acs Catalysis. 8: 9056-9065. DOI: 10.1021/Acscatal.8B01615 |
0.301 |
|
| 2018 |
Chen QP, Xie S, Foudazi R, Lodge TP, Siepmann JI. Understanding the Molecular Weight Dependence of χ and the Effect of Dispersity on Polymer Blend Phase Diagrams Macromolecules. 51: 3774-3787. DOI: 10.1021/Acs.Macromol.8B00604 |
0.396 |
|
| 2018 |
Xue B, Harwood DB, Chen JL, Siepmann JI. 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 Journal of Chemical & Engineering Data. 63: 4256-4268. DOI: 10.1021/Acs.Jced.8B00757 |
0.453 |
|
| 2018 |
Warrag SEE, Fetisov EO, van Osch DJGP, Harwood DB, Kroon MC, Siepmann JI, Peters CJ. Mercury Capture from Petroleum Using Deep Eutectic Solvents Industrial & Engineering Chemistry Research. 57: 9222-9230. DOI: 10.1021/Acs.Iecr.8B00967 |
0.304 |
|
| 2018 |
Chen JL, Xue B, Harwood DB, Chen QP, Peters CJ, Siepmann JI. 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) Fluid Phase Equilibria. 476: 16-24. DOI: 10.1016/J.Fluid.2017.06.015 |
0.418 |
|
| 2017 |
Fetisov EO, Harwood DB, Kuo IW, Warrag SEE, Kroon MC, Peters CJ, Siepmann JI. First Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water. The Journal of Physical Chemistry. B. PMID 29200290 DOI: 10.1021/Acs.Jpcb.7B10422 |
0.408 |
|
| 2017 |
Fetisov EO, Shah MS, Knight C, Tsapatsis M, Siepmann JI. Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29131466 DOI: 10.1002/Cphc.201700993 |
0.38 |
|
| 2017 |
Farzaneh A, DeJaco RF, Ohlin L, Holmgren A, Siepmann JI, Grahn M. A Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28767246 DOI: 10.1021/Acs.Langmuir.7B02097 |
0.324 |
|
| 2017 |
Nguyen H, DeJaco RF, Mittal N, Siepmann JI, Tsapatsis M, Snyder MA, Fan W, Saha B, Vlachos DG. A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing. Annual Review of Chemical and Biomolecular Engineering. PMID 28301730 DOI: 10.1146/Annurev-Chembioeng-060816-101303 |
0.327 |
|
| 2017 |
Chen QP, Xue B, Siepmann JI. Using the k-d Tree Data Structure to Accelerate Monte Carlo Simulations. Journal of Chemical Theory and Computation. PMID 28199103 DOI: 10.1021/Acs.Jctc.6B01222 |
0.39 |
|
| 2017 |
Zhou T, Bai P, Siepmann JI, Clark AE. Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites The Journal of Physical Chemistry C. 121: 22015-22024. DOI: 10.1021/Acs.Jpcc.7B04991 |
0.381 |
|
| 2017 |
Warrag SEE, Rodriguez NR, Nashef IM, van Sint Annaland M, Siepmann JI, Kroon MC, Peters CJ. Separation of Thiophene from Aliphatic Hydrocarbons Using Tetrahexylammonium-Based Deep Eutectic Solvents as Extracting Agents Journal of Chemical & Engineering Data. 62: 2911-2919. DOI: 10.1021/Acs.Jced.7B00168 |
0.302 |
|
| 2017 |
Chung YG, Bai P, Haranczyk M, Leperi KT, Li P, Zhang H, Wang TC, Duerinck T, You F, Hupp JT, Farha OK, Siepmann JI, Snurr RQ. Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation Chemistry of Materials. 29: 6315-6328. DOI: 10.1021/Acs.Chemmater.7B01565 |
0.316 |
|
| 2017 |
Mittal N, Bai P, Siepmann JI, Daoutidis P, Tsapatsis M. Bioethanol enrichment using zeolite membranes: Molecular modeling, conceptual process design and techno-economic analysis Journal of Membrane Science. 540: 464-476. DOI: 10.1016/J.Memsci.2017.06.075 |
0.302 |
|
| 2017 |
Shah MS, Siepmann JI, Tsapatsis M. Transferable potentials for phase equilibria. Improved united-atom description of ethane and ethylene Aiche Journal. 63: 5098-5110. DOI: 10.1002/Aic.15816 |
0.452 |
|
| 2016 |
Bai P, Siepmann JI. Assessment and Optimization of Configurational-bias Monte Carlo Particle Swap Strategies for Simulations of Water in the Gibbs Ensemble. Journal of Chemical Theory and Computation. PMID 28001386 DOI: 10.1021/Acs.Jctc.6B00973 |
0.447 |
|
| 2016 |
Bai P, Haldoupis E, Dauenhauer PJ, Tsapatsis M, Siepmann JI. Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets. Acs Nano. PMID 27490401 DOI: 10.1021/Acsnano.6B02856 |
0.311 |
|
| 2016 |
Fetisov EO, Kuo IF, Knight C, VandeVondele J, Van Voorhis T, Siepmann JI. First-Principles Monte Carlo Simulations of Reaction Equilibria in Compressed Vapors. Acs Central Science. 2: 409-15. PMID 27413785 DOI: 10.1021/Acscentsci.6B00095 |
0.435 |
|
| 2016 |
Shah MS, Tsapatsis M, Siepmann JI. Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas. Angewandte Chemie (International Ed. in English). PMID 27087591 DOI: 10.1002/Anie.201600612 |
0.305 |
|
| 2016 |
DeJaco RF, Bai P, Tsapatsis M, Siepmann JI. Adsorptive Separation of 1-Butanol from Aqueous Solutions using MFI- and FER-type Zeolite Frameworks: A Monte Carlo Study. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26818393 DOI: 10.1021/Acs.Langmuir.5B04483 |
0.345 |
|
| 2016 |
Chen QP, Chu JD, DeJaco RF, Lodge TP, Siepmann JI. Molecular Simulation of Olefin Oligomer Blend Phase Behavior Macromolecules. 49: 3975-3985. DOI: 10.1021/Acs.Macromol.6B00394 |
0.474 |
|
| 2016 |
Borycz J, Tiana D, Haldoupis E, Sung JC, Farha OK, Siepmann JI, Gagliardi L. CO2 Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba) The Journal of Physical Chemistry C. 120: 12819-12830. DOI: 10.1021/Acs.Jpcc.6B02235 |
0.305 |
|
| 2016 |
Kofke DA, Siepmann JI, Chirico RD, Kroon M, Mathias PM, Sadowski G, Wu J, Brennecke JF. Editorial: Molecular Modeling and Simulation in JCED Journal of Chemical and Engineering Data. 61: 1-2. DOI: 10.1021/Acs.Jced.5B01054 |
0.388 |
|
| 2015 |
Fetisov EO, Siepmann JI. Structure and Phase Behavior of Mixed Self-Assembled Alkanethiolate Monolayers on Gold Nanoparticles: A Monte Carlo Study. The Journal of Physical Chemistry. B. PMID 26702673 DOI: 10.1021/Acs.Jpcb.5B09975 |
0.344 |
|
| 2015 |
Keasler SJ, Siepmann JI. Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature. The Journal of Chemical Physics. 143: 164516. PMID 26520536 DOI: 10.1063/1.4934220 |
0.416 |
|
| 2015 |
Shah MS, Tsapatsis M, Siepmann JI. Monte Carlo Simulations Probing the Adsorptive Separation of Hydrogen Sulfide/Methane Mixtures Using All-Silica Zeolites. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26473306 DOI: 10.1021/Acs.Langmuir.5B03015 |
0.37 |
|
| 2015 |
Dinpajooh M, Bai P, Allan DA, Siepmann JI. Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations. The Journal of Chemical Physics. 143: 114113. PMID 26395693 DOI: 10.1063/1.4930848 |
0.445 |
|
| 2015 |
Shah MS, Tsapatsis M, Siepmann JI. Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide. The Journal of Physical Chemistry. B. 119: 7041-52. PMID 25981731 DOI: 10.1021/Acs.Jpcb.5B02536 |
0.422 |
|
| 2015 |
Liyana-Arachchi TP, Jamadagni SN, Eike D, Koenig PH, Siepmann JI. 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. The Journal of Chemical Physics. 142: 044902. PMID 25638004 DOI: 10.1063/1.4905918 |
0.386 |
|
| 2015 |
Haldoupis E, Borycz J, Shi H, Vogiatzis KD, Bai P, Queen WL, Gagliardi L, Siepmann JI. 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) Journal of Physical Chemistry C. 119: 16058-16071. DOI: 10.1021/Acs.Jpcc.5B03700 |
0.335 |
|
| 2015 |
Harwood DB, Peters CJ, Siepmann JI. A Monte Carlo simulation study of the liquid-liquid equilibria for binary dodecane/ethanol and ternary dodecane/ethanol/water mixtures Fluid Phase Equilibria. 407: 269-279. DOI: 10.1016/J.Fluid.2015.07.011 |
0.494 |
|
| 2014 |
Friedrich J, Yu H, Leverentz HR, Bai P, Siepmann JI, Truhlar DG. 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. The Journal of Physical Chemistry Letters. 5: 666-70. PMID 26270834 DOI: 10.1021/Jz500079E |
0.373 |
|
| 2014 |
Wenzel S, Nemec H, Anderson KE, Siepmann JI. Monte Carlo simulations of thin hydrocarbon films: composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 3086-94. PMID 24564283 DOI: 10.1021/La4048598 |
0.423 |
|
| 2014 |
Eggimann BL, Sunnarborg AJ, Stern HD, Bliss AP, Siepmann JI. An online parameter and property database for the TraPPE force field Molecular Simulation. 40: 101-105. DOI: 10.1080/08927022.2013.842994 |
0.377 |
|
| 2014 |
Wang CH, Bai P, Siepmann JI, Clark AE. Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation Journal of Physical Chemistry C. 118: 19723-19732. DOI: 10.1021/Jp502867V |
0.333 |
|
| 2014 |
Fetisov EO, Siepmann JI. Prediction of vapor-liquid coexistence properties and critical points of polychlorinated biphenyls from Monte Carlo simulations with the TraPPE-EH force field Journal of Chemical and Engineering Data. 59: 3301-3306. DOI: 10.1021/Je500461S |
0.475 |
|
| 2014 |
Keasler SJ, Bai P, Tsapatsis M, Siepmann JI. Concentration effects on the selective extraction of ethanol from aqueous solution using silicalite-1 and decanol isomers Fluid Phase Equilibria. 362: 118-124. DOI: 10.1016/J.Fluid.2013.09.034 |
0.403 |
|
| 2014 |
Bai P, Ghosh P, Sung JC, Kohen D, Siepmann JI, Snurr RQ. A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704 Fluid Phase Equilibria. 366: 146-151. DOI: 10.1016/J.Fluid.2013.07.018 |
0.356 |
|
| 2013 |
Eggimann BL, Vostrikov VV, Veglia G, Siepmann JI. Modeling helical proteins using residual dipolar couplings, sparse long-range distance constraints and a simple residue-based force field. Theoretical Chemistry Accounts. 132: 1388. PMID 24639619 DOI: 10.1007/S00214-013-1388-Y |
0.301 |
|
| 2013 |
McGrath MJ, Kuo IF, Ngouana W BF, Ghogomu JN, Mundy CJ, Marenich AV, Cramer CJ, Truhlar DG, Siepmann JI. Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models. Physical Chemistry Chemical Physics : Pccp. 15: 13578-85. PMID 23831584 DOI: 10.1039/C3Cp51762D |
0.621 |
|
| 2013 |
Lindsey RK, Rafferty JL, Eggimann BL, Siepmann JI, Schure MR. Molecular simulation studies of reversed-phase liquid chromatography. Journal of Chromatography. A. 1287: 60-82. PMID 23489490 DOI: 10.1016/J.Chroma.2013.02.040 |
0.819 |
|
| 2013 |
Mielke SL, Dinpajooh M, Siepmann JI, Truhlar DG. 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. The Journal of Chemical Physics. 138: 014110. PMID 23298031 DOI: 10.1063/1.4772667 |
0.356 |
|
| 2013 |
Rai N, Siepmann JI. Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds. The Journal of Physical Chemistry. B. 117: 273-88. PMID 23205778 DOI: 10.1021/Jp307328X |
0.749 |
|
| 2013 |
Cortés Morales AD, Economou IG, Peters CJ, Siepmann JI. Influence of simulation protocols on the efficiency of Gibbs ensemble Monte Carlo simulations Molecular Simulation. 39: 1135-1142. DOI: 10.1080/08927022.2013.828209 |
0.498 |
|
| 2013 |
Bai P, Tsapatsis M, Siepmann JI. TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites Journal of Physical Chemistry C. 117: 24375-24387. DOI: 10.1021/Jp4074224 |
0.413 |
|
| 2013 |
Bai P, Siepmann JI. Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations Fluid Phase Equilibria. 351: 1-6. DOI: 10.1016/J.Fluid.2012.08.014 |
0.423 |
|
| 2013 |
Bai P, Siepmann JI, Deem MW. Adsorption of glucose into zeolite beta from aqueous solution Aiche Journal. 59: 3523-3529. DOI: 10.1002/Aic.14104 |
0.334 |
|
| 2013 |
Keasler SJ, Lewin JL, Siepmann JI, Gryska NM, Ross RB, Schultz NE, Nakamura M. Molecular insights for the optimization of solvent-based selective extraction of ethanol from fermentation broths Aiche Journal. 59: 3065-3070. DOI: 10.1002/Aic.14055 |
0.354 |
|
| 2013 |
Schure MR, Rafferty JL, Zhang L, Siepmann JI. How Reversed-Phase Liquid Chromatography Works Lcgc North America. 31: 630-637. |
0.761 |
|
| 2012 |
Bai P, Tsapatsis M, Siepmann JI. Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: isotherms, structural analysis, and assessment of ideal adsorbed solution theory. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 15566-76. PMID 23050981 DOI: 10.1021/La303247C |
0.344 |
|
| 2012 |
Keasler SJ, Charan SM, Wick CD, Economou IG, Siepmann JI. Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers. The Journal of Physical Chemistry. B. 116: 11234-46. PMID 22900670 DOI: 10.1021/Jp302975C |
0.713 |
|
| 2012 |
Leverentz HR, Maerzke KA, Keasler SJ, Siepmann JI, Truhlar DG. Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer. Physical Chemistry Chemical Physics : Pccp. 14: 7669-78. PMID 22425812 DOI: 10.1039/C2Cp24113G |
0.735 |
|
| 2012 |
Mallik BS, Kuo IF, Fried LE, Siepmann JI. Understanding the solubility of triamino-trinitrobenzene in hydrous tetramethylammonium fluoride: a first principles molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. 14: 4884-90. PMID 22382355 DOI: 10.1039/C2Cp22325B |
0.653 |
|
| 2012 |
Rafferty JL, Siepmann JI, Schure MR. A molecular simulation study of the effects of stationary phase and solute chain length in reversed-phase liquid chromatography. Journal of Chromatography. A. 1223: 24-34. PMID 22239960 DOI: 10.1016/J.Chroma.2011.11.039 |
0.787 |
|
| 2012 |
Rafferty JL, Siepmann JI, Schure MR. Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales. Topics in Current Chemistry. 307: 181-200. PMID 21898207 DOI: 10.1007/128_2011_210 |
0.795 |
|
| 2011 |
Rafferty JL, Siepmann JI, Schure MR. Retention mechanism for polycyclic aromatic hydrocarbons in reversed-phase liquid chromatography with monomeric stationary phases. Journal of Chromatography. A. 1218: 9183-93. PMID 22099228 DOI: 10.1016/J.Chroma.2011.10.043 |
0.807 |
|
| 2011 |
Baer MD, Mundy CJ, McGrath MJ, Kuo IF, Siepmann JI, Tobias DJ. Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory. The Journal of Chemical Physics. 135: 124712. PMID 21974557 DOI: 10.1063/1.3633239 |
0.746 |
|
| 2011 |
McGrath MJ, Kuo IF, Siepmann JI. Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional. Physical Chemistry Chemical Physics : Pccp. 13: 19943-50. PMID 21952178 DOI: 10.1039/C1Cp21890E |
0.635 |
|
| 2011 |
McGrath MJ, Kuo IF, Ghogomu JN, Mundy CJ, Siepmann JI. Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory. The Journal of Physical Chemistry. B. 115: 11688-92. PMID 21827208 DOI: 10.1021/jp205072v |
0.622 |
|
| 2011 |
Maerzke KA, Siepmann JI. Transferable potentials for phase equilibria-coarse-grain description for linear alkanes. The Journal of Physical Chemistry. B. 115: 3452-65. PMID 21395331 DOI: 10.1021/Jp1063935 |
0.792 |
|
| 2011 |
Rafferty JL, Siepmann JI, Schure MR. Mobile phase effects in reversed-phase liquid chromatography: a comparison of acetonitrile/water and methanol/water solvents as studied by molecular simulation. Journal of Chromatography. A. 1218: 2203-13. PMID 21388628 DOI: 10.1016/J.Chroma.2011.02.012 |
0.809 |
|
| 2011 |
Bai P, Siepmann JI. Gibbs ensemble Monte Carlo simulations for the liquid-liquid phase equilibria of dipropylene glycol dimethyl ether and water: A preliminary report Fluid Phase Equilibria. 310: 11-18. DOI: 10.1016/J.Fluid.2011.06.003 |
0.548 |
|
| 2011 |
Dinpajooh M, Keasler SJ, Truhlar DG, Siepmann JI. Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules Theoretical Chemistry Accounts. 130: 83-93. DOI: 10.1007/S00214-011-0973-1 |
0.514 |
|
| 2011 |
Siepmann JI, McGrath MJ, Kuo IFW. First principles Monte Carlo simulations of vapor-liquid equilibria: Investigation of dispersion-corrected functionals 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings. |
0.641 |
|
| 2010 |
Mallik BS, Siepmann JI. Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid. The Journal of Physical Chemistry. B. 114: 12577-84. PMID 20843003 DOI: 10.1021/Jp104261H |
0.715 |
|
| 2010 |
McGrath MJ, Ghogomu JN, Tsona NT, Siepmann JI, Chen B, Napari I, Vehkamäki H. Vapor-liquid nucleation of argon: exploration of various intermolecular potentials. The Journal of Chemical Physics. 133: 084106. PMID 20815559 DOI: 10.1063/1.3474945 |
0.644 |
|
| 2010 |
McGrath MJ, Ghogomu JN, Mundy CJ, Kuo IF, Siepmann JI. First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride. Physical Chemistry Chemical Physics : Pccp. 12: 7678-87. PMID 20508885 DOI: 10.1039/B924506E |
0.647 |
|
| 2010 |
Nellas RB, Keasler SJ, Siepmann JI, Chen B. Exploring the discrepancies between experiment, theory, and simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol. The Journal of Chemical Physics. 132: 164517. PMID 20441298 DOI: 10.1063/1.3368116 |
0.459 |
|
| 2010 |
Maerzke KA, Siepmann JI. Effects of an applied electric field on the vapor-liquid equilibria of water, methanol, and dimethyl ether. The Journal of Physical Chemistry. B. 114: 4261-70. PMID 20201507 DOI: 10.1021/Jp9101477 |
0.787 |
|
| 2010 |
Rafferty JL, Siepmann JI, Schure MR. Understanding the retention mechanism in reversed-phase liquid chromatography: insights from molecular simulation. Advances in Chromatography. 48: 1-55. PMID 20166552 |
0.794 |
|
| 2010 |
Zhang L, Siepmann JI. Development of the trappe force field for ammonia Collection of Czechoslovak Chemical Communications. 75: 577-591. DOI: 10.1135/Cccc2009540 |
0.348 |
|
| 2010 |
Rafferty JL, Sun L, Siepmann JI, Schure MR. Investigation of the driving forces for retention in reversed-phase liquid chromatography: Monte Carlo simulations of solute partitioning between n-hexadecane and various aqueous-organic mixtures Fluid Phase Equilibria. 290: 25-35. DOI: 10.1016/J.Fluid.2009.10.010 |
0.806 |
|
| 2010 |
Siepmann JI. ChemInform Abstract: Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids Cheminform. 30: no-no. DOI: 10.1002/chin.199916339 |
0.318 |
|
| 2010 |
Lewin JL, Maerzke KA, Schultz NE, Ross RB, Siepmann JI. Prediction of Hildebrand solubility parameters of acrylate and methacrylate monomers and their mixtures by molecular simulation Journal of Applied Polymer Science. 116: 1-9. DOI: 10.1002/App.31232 |
0.784 |
|
| 2009 |
Schmidt J, VandeVondele J, Kuo IF, Sebastiani D, Siepmann JI, Hutter J, Mundy CJ. Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions. The Journal of Physical Chemistry. B. 113: 11959-64. PMID 19663399 DOI: 10.1021/jp901990u |
0.571 |
|
| 2009 |
Maerzke KA, Siepmann JI. Monte Carlo simulations of binary mixtures of nitrotoluene isomers with n-decane. The Journal of Physical Chemistry. B. 113: 13752-60. PMID 19639971 DOI: 10.1021/Jp902631F |
0.784 |
|
| 2009 |
Maerzke KA, Schultz NE, Ross RB, Siepmann JI. TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols. The Journal of Physical Chemistry. B. 113: 6415-25. PMID 19358558 DOI: 10.1021/Jp810558V |
0.82 |
|
| 2009 |
Zhao XS, Siepmann JI, Xu W, Kiang YH, Sheth AR, Karaborni S. Exploring the formation of multiple layer hydrates for a complex pharmaceutical compound. The Journal of Physical Chemistry. B. 113: 5929-37. PMID 19351127 DOI: 10.1021/Jp808164T |
0.38 |
|
| 2009 |
Maerzke KA, Murdachaew G, Mundy CJ, Schenter GK, Siepmann JI. Self-consistent polarization density functional theory: application to argon. The Journal of Physical Chemistry. A. 113: 2075-85. PMID 19260723 DOI: 10.1021/Jp808767Y |
0.77 |
|
| 2009 |
Rafferty JL, Siepmann JI, Schure MR. The effects of chain length, embedded polar groups, pressure, and pore shape on structure and retention in reversed-phase liquid chromatography: molecular-level insights from Monte Carlo simulations. Journal of Chromatography. A. 1216: 2320-31. PMID 19203762 DOI: 10.1016/J.Chroma.2008.12.088 |
0.813 |
|
| 2009 |
Anderson KE, Mielke SL, Siepmann JI, Truhlar DG. Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases. The Journal of Physical Chemistry. A. 113: 2053-9. PMID 19173581 DOI: 10.1021/Jp808711Y |
0.461 |
|
| 2009 |
Kathmann SM, Schenter GK, Garrett BC, Chen B, Siepmann JI. Thermodynamics and kinetics of nanoclusters controlling gas-to-particle nucleation Journal of Physical Chemistry C. 113: 10354-10370. DOI: 10.1021/Jp8092226 |
0.37 |
|
| 2009 |
Maerzke KA, McGrath MJ, William Kuo IF, Tabacchi G, Siepmann JI, Mundy CJ. Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential Chemical Physics Letters. 479: 60-64. DOI: 10.1016/J.Cplett.2009.07.111 |
0.825 |
|
| 2008 |
Rai N, Wagner AJ, Ross RB, Siepmann JI. Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units. Journal of Chemical Theory and Computation. 4: 136-44. PMID 26619987 DOI: 10.1021/Ct700135J |
0.724 |
|
| 2008 |
Rai N, Bhatt D, Siepmann JI, Fried LE. Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria. The Journal of Chemical Physics. 129: 194510. PMID 19026069 DOI: 10.1063/1.3006054 |
0.741 |
|
| 2008 |
Anderson KE, Grauvilardell LC, Hirschmann MM, Siepmann JI. Structure and speciation in hydrous silica melts. 2. Pressure effects. The Journal of Physical Chemistry. B. 112: 13015-21. PMID 18811184 DOI: 10.1021/Jp802255Y |
0.401 |
|
| 2008 |
Anderson KE, Hirschmann MM, Siepmann JI. Structure and speciation in hydrous silica melts. 1. Temperature and composition effects. The Journal of Physical Chemistry. B. 112: 13005-14. PMID 18811182 DOI: 10.1021/Jp802253D |
0.44 |
|
| 2008 |
Anderson KE, Siepmann JI. Solubility in supercritical carbon dioxide: importance of the Poynting correction and entrainer effects. The Journal of Physical Chemistry. B. 112: 11374-80. PMID 18707162 DOI: 10.1021/Jp802374C |
0.389 |
|
| 2008 |
Rafferty JL, Siepmann JI, Schure MR. Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation I. Effects on chain conformation and interfacial properties. Journal of Chromatography. A. 1204: 11-9. PMID 18691717 DOI: 10.1016/J.Chroma.2008.07.037 |
0.812 |
|
| 2008 |
Rafferty JL, Siepmann JI, Schure MR. Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation II. Effects on solute retention. Journal of Chromatography. A. 1204: 20-7. PMID 18687439 DOI: 10.1016/J.Chroma.2008.07.038 |
0.812 |
|
| 2008 |
Rafferty JL, Siepmann JI, Schure MR. Molecular-level comparison of alkylsilane and polar-embedded reversed-phase liquid chromatography systems. Analytical Chemistry. 80: 6214-21. PMID 18642848 DOI: 10.1021/Ac8005473 |
0.793 |
|
| 2008 |
Wells NP, McGrath MJ, Siepmann JI, Underwood DF, Blank DA. Excited state hydrogen bond dynamics: coumarin 102 in acetonitrile-water binary mixtures. The Journal of Physical Chemistry. A. 112: 2511-4. PMID 18275173 DOI: 10.1021/Jp710889T |
0.627 |
|
| 2008 |
Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI. Structure of the methanol liquid-vapor interface: A comprehensive particle-based simulation study Journal of Physical Chemistry C. 112: 15412-15418. DOI: 10.1021/Jp8037126 |
0.66 |
|
| 2008 |
Eggimann BL, Siepmann JI. Size effects on the solvation of anions at the aqueous liquid-vapor interface Journal of Physical Chemistry C. 112: 210-218. DOI: 10.1021/Jp076054D |
0.376 |
|
| 2008 |
Ketko MH, Rafferty J, Siepmann JI, Potoff JJ. Development of the TraPPE-UA force field for ethylene oxide Fluid Phase Equilibria. 274: 44-49. DOI: 10.1016/J.Fluid.2008.08.013 |
0.81 |
|
| 2007 |
Sun L, Siepmann JI, Schure MR. Monte Carlo Simulations of an Isolated n-Octadecane Chain Solvated in Water-Acetonitrile Mixtures. Journal of Chemical Theory and Computation. 3: 350-7. PMID 26637023 DOI: 10.1021/Ct600239Z |
0.43 |
|
| 2007 |
Rai N, Siepmann JI. Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds. The Journal of Physical Chemistry. B. 111: 10790-9. PMID 17713943 DOI: 10.1021/Jp073586L |
0.74 |
|
| 2007 |
Rafferty JL, Zhang L, Siepmann JI, Schure MR. Retention mechanism in reversed-phase liquid chromatography: a molecular perspective. Analytical Chemistry. 79: 6551-8. PMID 17668929 DOI: 10.1021/Ac0705115 |
0.809 |
|
| 2007 |
Nellas RB, Chen B, Siepmann JI. Dumbbells and onions in ternary nucleation. Physical Chemistry Chemical Physics : Pccp. 9: 2779-81. PMID 17538724 DOI: 10.1039/B705385A |
0.395 |
|
| 2007 |
McGrath MJ, Siepmann JI, Kuo IW, Mundy CJ. Spatial correlation of dipole fluctuations in liquid water Molecular Physics. 105: 1411-1417. DOI: 10.1080/00268970701364938 |
0.638 |
|
| 2007 |
Li ZH, Bhatt D, Schultz NE, Siepmann JI, Truhlar DG. Free energies of formation of metal clusters and nanoparticles from molecular simulations: Al n with n = 2 - 60 Journal of Physical Chemistry C. 111: 16227-16242. DOI: 10.1021/Jp073559V |
0.369 |
|
| 2007 |
Rai N, Siepmann JI, Schultz NE, Ross RB. Pressure dependence of the hildebrand solubility parameter and the internal pressure: Monte Carlo simulations for external pressures up to 300 MPa Journal of Physical Chemistry C. 111: 15634-15641. DOI: 10.1021/Jp071970C |
0.693 |
|
| 2007 |
Eggimann BL, Siepmann JI, Fried LE. Application of the TraPPE force field to predicting isothermal pressure-volume curves at high pressures and high temperatures International Journal of Thermophysics. 28: 796-804. DOI: 10.1007/S10765-007-0208-9 |
0.376 |
|
| 2007 |
Rafferty JL, Zhang L, Zhuravlev ND, Anderson KE, Eggimann BL, McGrath MJ, Siepmann JI. Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria Multiscale Simulation Methods For Nanomaterials. 189-199. DOI: 10.1002/9780470191675.ch11 |
0.798 |
|
| 2007 |
Siepmann JI. Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids Advances in Chemical Physics. 105: 443-460. DOI: 10.1002/9780470141649.Ch14 |
0.428 |
|
| 2006 |
Kuo IF, Mundy CJ, McGrath MJ, Siepmann JI. Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 2: 1274-81. PMID 26626835 DOI: 10.1021/Ct6001913 |
0.672 |
|
| 2006 |
Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG. Phase behavior of elemental aluminum using monte carlo simulations. The Journal of Physical Chemistry. B. 110: 26135-42. PMID 17181268 DOI: 10.1021/Jp064169W |
0.469 |
|
| 2006 |
Zhang L, Rafferty JL, Siepmann JI, Chen B, Schure MR. Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations. Journal of Chromatography. A. 1126: 219-31. PMID 16820151 DOI: 10.1016/J.Chroma.2006.06.003 |
0.828 |
|
| 2006 |
Sun L, Siepmann JI, Klotz WL, Schure MR. Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: molecular simulation and experiment. Journal of Chromatography. A. 1126: 373-80. PMID 16814798 DOI: 10.1016/J.Chroma.2006.05.084 |
0.471 |
|
| 2006 |
Sun L, Siepmann JI, Schure MR. Conformation and solvation structure for an isolated n-octadecane chain in water, methanol, and their mixtures. The Journal of Physical Chemistry. B. 110: 10519-25. PMID 16722762 DOI: 10.1021/Jp0602631 |
0.445 |
|
| 2006 |
Major RC, Houston JE, McGrath MJ, Siepmann JI, Zhu XY. Viscous water meniscus under nanoconfinement. Physical Review Letters. 96: 177803. PMID 16712333 DOI: 10.1103/Physrevlett.96.177803 |
0.581 |
|
| 2006 |
Bhatt D, Jasper AW, Schultz NE, Siepmann JI, Truhlar DG. Critical properties of aluminum. Journal of the American Chemical Society. 128: 4224-5. PMID 16568986 DOI: 10.1021/Ja0577950 |
0.414 |
|
| 2006 |
Kuo IF, Mundy CJ, Eggimann BL, McGrath MJ, Siepmann JI, Chen B, Vieceli J, Tobias DJ. Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study. The Journal of Physical Chemistry. B. 110: 3738-46. PMID 16494432 DOI: 10.1021/Jp056330T |
0.74 |
|
| 2006 |
Chen B, Siepmann JI. Microscopic structure and solvation in dry and wet octanol. The Journal of Physical Chemistry. B. 110: 3555-63. PMID 16494411 DOI: 10.1021/Jp0548164 |
0.445 |
|
| 2006 |
McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, Vandevondele J, Hutter J, Mohamed F, Krack M. Simulating fluid-phase equilibria of water from first principles. The Journal of Physical Chemistry. A. 110: 640-6. PMID 16405336 DOI: 10.1021/Jp0535947 |
0.765 |
|
| 2006 |
McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ. Vapor-liquid equilibria of water from first principles: Comparison of density functionals and basis sets Molecular Physics. 104: 3619-3626. DOI: 10.1080/00268970601014781 |
0.622 |
|
| 2006 |
Wick CD, Siepmann JI, Sheth AR, Grant DJW, Karaborni S. Monte Carlo calculations for the solid-state properties of warfarin sodium 2-propanol solvate Crystal Growth and Design. 6: 1318-1323. DOI: 10.1021/Cg050542Y |
0.689 |
|
| 2006 |
Zhang L, Siepmann JI. Direct calculation of Henry's law constants from Gibbs ensemble Monte Carlo simulations: Nitrogen, oxygen, carbon dioxide and methane in ethanol Theoretical Chemistry Accounts. 115: 391-397. DOI: 10.1007/S00214-005-0073-1 |
0.476 |
|
| 2005 |
Zhao XS, Chen B, Karaborni S, Siepmann JI. Vapor-liquid and vapor-solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions. The Journal of Physical Chemistry. B. 109: 5368-74. PMID 16863203 DOI: 10.1021/Jp046339F |
0.518 |
|
| 2005 |
Stubbs JM, Drake-Wilhelm DD, Siepmann JI. Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: a Monte Carlo simulation study. The Journal of Physical Chemistry. B. 109: 19885-92. PMID 16853571 DOI: 10.1021/Jp0502656 |
0.465 |
|
| 2005 |
Wick CD, Stubbs JM, Rai N, Siepmann JI. Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine. The Journal of Physical Chemistry. B. 109: 18974-82. PMID 16853443 DOI: 10.1021/Jp0504827 |
0.824 |
|
| 2005 |
Sun L, Wick CD, Siepmann JI, Schure MR. Temperature dependence of hydrogen bonding: an investigation of the retention of primary and secondary alcohols in gas-liquid chromatography. The Journal of Physical Chemistry. B. 109: 15118-25. PMID 16852913 DOI: 10.1021/Jp0512006 |
0.708 |
|
| 2005 |
Zhang L, Siepmann JI. Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide. The Journal of Physical Chemistry. B. 109: 2911-9. PMID 16851304 DOI: 10.1021/Jp0482114 |
0.507 |
|
| 2005 |
Chen B, Siepmann JI, Klein ML. Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models. The Journal of Physical Chemistry. A. 109: 1137-45. PMID 16833423 DOI: 10.1021/Jp0463722 |
0.537 |
|
| 2005 |
Lubna N, Kamath G, Potoff JJ, Rai N, Siepmann JI. Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene. The Journal of Physical Chemistry. B. 109: 24100-7. PMID 16375402 DOI: 10.1021/Jp0549125 |
0.833 |
|
| 2005 |
Wang S, Stubbs JM, Siepmann JI, Sandler SI. Effects of conformational distributions on sigma profiles in COSMO theories. The Journal of Physical Chemistry. A. 109: 11285-94. PMID 16331913 DOI: 10.1021/Jp053859H |
0.447 |
|
| 2005 |
Wick CD, Siepmann JI, Theodorou DN. Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2. Journal of the American Chemical Society. 127: 12338-42. PMID 16131212 DOI: 10.1021/Ja0510008 |
0.677 |
|
| 2005 |
McGrath MJ, Siepmann JI, Kuo IF, Mundy CJ, VandeVondele J, Hutter J, Mohamed F, Krack M. Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1894-901. PMID 16080220 DOI: 10.1002/Cphc.200400580 |
0.761 |
|
| 2005 |
Zhanga L, Suna L, Siepmann JI, Schure MR. Molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent. Journal of Chromatography. A. 1079: 127-35. PMID 16038298 |
0.407 |
|
| 2005 |
Stubbs JM, Siepmann JI. Elucidating the vibrational spectra of hydrogen-bonded aggregates in solution: electronic structure calculations with implicit solvent and first-principles molecular dynamics simulations with explicit solvent for 1-hexanol in n-hexane. Journal of the American Chemical Society. 127: 4722-9. PMID 15796539 DOI: 10.1021/Ja044380Q |
0.434 |
|
| 2005 |
Lee JS, Wick CD, Stubbs JM, Siepmann JI. Simulating the vapour-liquid equilibria of large cyclic alkanes Molecular Physics. 103: 99-104. DOI: 10.1080/00268970412331303341 |
0.708 |
|
| 2005 |
McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ, Vandevondele J, Sprik M, Hutter J, Mohamed F, Krack M, Parrinello M. Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles Computer Physics Communications. 169: 289-294. DOI: 10.1016/J.Cpc.2005.03.065 |
0.821 |
|
| 2005 |
Siepmann JI, Wick CD, Stubbs JM, Zhang L, Rai N. Development and application of the Trappe force field Aiche Annual Meeting, Conference Proceedings. 10214. |
0.581 |
|
| 2004 |
Stubbs JM, Siepmann JI. Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: a Monte Carlo simulation study. The Journal of Chemical Physics. 121: 1525-34. PMID 15260698 DOI: 10.1063/1.1763842 |
0.47 |
|
| 2004 |
Wick CD, Siepmann JI, Schure MR. Simulation studies on the effects of mobile-phase modification on partitioning in liquid chromatography. Analytical Chemistry. 76: 2886-92. PMID 15144201 DOI: 10.1021/Ac0352225 |
0.719 |
|
| 2004 |
Stubbs JM, Potoff JJ, Siepmann JI. Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes The Journal of Physical Chemistry B. 108: 17596-17605. DOI: 10.1021/Jp049459W |
0.734 |
|
| 2004 |
Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M. Liquid water from first principles: Investigation of different sampling approaches Journal of Physical Chemistry B. 108: 12990-12998. DOI: 10.1021/Jp047788I |
0.806 |
|
| 2003 |
Chen B, Siepmann JI, Klein ML. Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism. Journal of the American Chemical Society. 125: 3113-8. PMID 12617679 DOI: 10.1021/Ja029006+ |
0.502 |
|
| 2003 |
Chen B, Siepmann JI, Karaborni S, Klein ML. Vapor−Liquid and Vapor−Solid Phase Equilibria of Fullerenes: The Role of the Potential Shape on the Triple Point The Journal of Physical Chemistry B. 107: 12320-12323. DOI: 10.1021/Jp0361069 |
0.552 |
|
| 2003 |
Wick CD, Siepmann JI, Schure MR. Temperature Dependence of Transfer Properties: Importance of Heat Capacity Effects The Journal of Physical Chemistry B. 107: 10623-10627. DOI: 10.1021/Jp0223556 |
0.678 |
|
| 2002 |
Chen B, Siepmann JI, Klein ML. Vapor-liquid interfacial properties of mutually saturated water/1-butanol solutions. Journal of the American Chemical Society. 124: 12232-7. PMID 12371864 DOI: 10.1021/Ja027130N |
0.544 |
|
| 2002 |
Wick CD, Siepmann JI, Schure MR. Molecular simulation of concurrent gas-liquid interfacial adsorption and partitioning in gas-liquid chromatography. Analytical Chemistry. 74: 3518-24. PMID 12139063 DOI: 10.1021/Ac0200116 |
0.705 |
|
| 2002 |
Wick CD, Siepmann JI, Schures MR. Influence of analyte overloading on retention in gas-liquid chromatography: a molecular simulation view. Analytical Chemistry. 74: 37-44. PMID 11795813 DOI: 10.1021/ac0108717 |
0.676 |
|
| 2002 |
Chen B, Siepmann JI, Oh KJ, Klein ML. Simulating vapor–liquid nucleation of n-alkanes The Journal of Chemical Physics. 116: 4317-4329. DOI: 10.1063/1.1445751 |
0.544 |
|
| 2002 |
Potoff JJ, Siepmann JI. Vapor−Liquid Phase Equilibria for Linear and Branched Alkane Monolayers Physisorbed on Au(111) Langmuir. 18: 6088-6095. DOI: 10.1021/La011581O |
0.707 |
|
| 2002 |
Stubbs JM, Siepmann JI. Aggregation in Dilute Solutions of 1-Hexanol inn-Hexane: A Monte Carlo Simulation Study The Journal of Physical Chemistry B. 106: 3968-3978. DOI: 10.1021/Jp013759L |
0.445 |
|
| 2001 |
Chen B, Siepmann JI, Oh KJ, Klein ML. Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium The Journal of Chemical Physics. 115: 10903-10913. DOI: 10.1063/1.1417536 |
0.544 |
|
| 2001 |
Wick CD, Martin MG, Siepmann JI, Schure MR. Simulating Retention in Gas-Liquid Chromatography: Benzene, Toluene, and Xylene Solutes International Journal of Thermophysics. 22: 111-122. DOI: 10.1023/A:1006788915299 |
0.726 |
|
| 2001 |
Wick CD, Siepmann JI, Schure MR. Simulation studies of retention in isotropic or oriented liquid n-octadecane Journal of Physical Chemistry B. 105: 10961-10966. DOI: 10.1021/Jp012300O |
0.723 |
|
| 2001 |
Chen B, Siepmann JI, Klein ML. Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria: Applications to Lennard−Jonesium and Carbon Dioxide The Journal of Physical Chemistry B. 105: 9840-9848. DOI: 10.1021/Jp011950P |
0.599 |
|
| 2001 |
Chen B, Potoff JJ, Siepmann JI. Monte Carlo Calculations for Alcohols and Their Mixtures with Alkanes. Transferable Potentials for Phase Equilibria. 5. United-Atom Description of Primary, Secondary, and Tertiary Alcohols The Journal of Physical Chemistry B. 105: 3093-3104. DOI: 10.1021/Jp003882X |
0.369 |
|
| 2001 |
Altenberger AR, Siepmann JI, Dahler JS. Functional self-similarity, scaling and a renormalization group calculation of the partition function for a non-ideal chain Physica a: Statistical Mechanics and Its Applications. 289: 107-136. DOI: 10.1016/S0378-4371(00)00325-3 |
0.314 |
|
| 2001 |
Stubbs JM, Chen B, Potoff JJ, Siepmann JI. Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures Fluid Phase Equilibria. 183: 301-309. DOI: 10.1016/S0378-3812(01)00442-3 |
0.768 |
|
| 2001 |
Potoff JJ, Siepmann JI. Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen Aiche Journal. 47: 1676-1682. DOI: 10.1002/Aic.690470719 |
0.706 |
|
| 2000 |
Potoff JJ, Siepmann JI. Effect of branching on the fluid phase behavior of alkane monolayers Physical Review Letters. 85: 3460-3. PMID 11030921 DOI: 10.1103/Physrevlett.85.3460 |
0.705 |
|
| 2000 |
Wick CD, Siepmann JI. Self-adapting fixed-end-point configurational-bias Monte Carlo method for the regrowth of interior segments of chain molecules with strong intramolecular interactions Macromolecules. 33: 7207-7218. DOI: 10.1021/Ma000172G |
0.659 |
|
| 2000 |
Chen B, Xing J, Siepmann JI. Development of Polarizable Water Force Fields for Phase Equilibrium Calculations The Journal of Physical Chemistry B. 104: 2391-2401. DOI: 10.1021/Jp993687M |
0.455 |
|
| 2000 |
Chen B, Potoff JJ, Siepmann JI. Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for Water The Journal of Physical Chemistry B. 104: 2378-2390. DOI: 10.1021/Jp992459P |
0.693 |
|
| 2000 |
Chen B, Siepmann JI. A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid The Journal of Physical Chemistry B. 104: 8725-8734. DOI: 10.1021/Jp001952U |
0.393 |
|
| 2000 |
Wick CD, Martin MG, Siepmann JI. Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes The Journal of Physical Chemistry B. 104: 8008-8016. DOI: 10.1021/Jp001044X |
0.673 |
|
| 2000 |
Chen B, Siepmann JI. Partitioning of Alkane and Alcohol Solutes between Water and (Dry or Wet) 1-Octanol Journal of the American Chemical Society. 122: 6464-6467. DOI: 10.1021/Ja001120+ |
0.465 |
|
| 1999 |
Martin MG, Siepmann JI, Schure MR. Simulating Retention in Gas−Liquid Chromatography The Journal of Physical Chemistry B. 103: 11191-11195. DOI: 10.1021/Jp9932822 |
0.499 |
|
| 1999 |
Chen B, Siepmann JI. Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes The Journal of Physical Chemistry B. 103: 5370-5379. DOI: 10.1021/Jp990822M |
0.385 |
|
| 1999 |
Martin MG, Siepmann JI. Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes The Journal of Physical Chemistry B. 103: 4508-4517. DOI: 10.1021/Jp984742E |
0.475 |
|
| 1999 |
Martin MG, Zhuravlev ND, Chen B, Carr PW, Siepmann JI. Origins of the Solvent Chain-Length Dependence of Gibbs Free Energies of Transfer Journal of Physical Chemistry B. 103: 2977-2980. DOI: 10.1021/Jp984583Z |
0.43 |
|
| 1999 |
Altenberger AR, Siepmann JI, Dahler JS. Renormalization group calculation of the swelling factor for a non-ideal, randomly jointed polymer chain Physica a: Statistical Mechanics and Its Applications. 272: 22-47. DOI: 10.1016/S0378-4371(99)00236-8 |
0.311 |
|
| 1999 |
Chen B, Siepmann JI. Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 103: 87-104. DOI: 10.1007/S002140050519 |
0.359 |
|
| 1999 |
Siepmann JI. An Introduction to the Monte Carlo Method for Particle Simulations Advances in Chemical Physics. 105: 1-12. DOI: 10.1002/9780470141649.Ch1 |
0.344 |
|
| 1998 |
Smit B, Karaborni S, Siepmann JI. Erratum: “Computer simulations of vapor–liquid phase equilibria of n-alkanes” [J. Chem. Phys. 102, 2126 (1995)] The Journal of Chemical Physics. 109: 352-352. DOI: 10.1063/1.476536 |
0.36 |
|
| 1998 |
Martin MG, Chen B, Siepmann JI. A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water The Journal of Chemical Physics. 108: 3383-3385. DOI: 10.1063/1.475773 |
0.382 |
|
| 1998 |
Chen B, Martin MG, Siepmann JI. Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes The Journal of Physical Chemistry B. 102: 2578-2586. DOI: 10.1021/Jp9801065 |
0.462 |
|
| 1998 |
Martin MG, Siepmann JI. Transferable Potentials for Phase Equilibria. 1. United-Atom Description ofn-Alkanes The Journal of Physical Chemistry B. 102: 2569-2577. DOI: 10.1021/Jp972543+ |
0.454 |
|
| 1998 |
Martin MG, Siepmann JI. Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 99: 347-350. DOI: 10.1007/S002140050345 |
0.434 |
|
| 1997 |
Martin MG, Siepmann JI. Predicting Multicomponent Phase Equilibria and Free Energies of Transfer for Alkanes by Molecular Simulation Journal of the American Chemical Society. 119: 8921-8924. DOI: 10.1021/Ja964218Q |
0.455 |
|
| 1996 |
Mundy CJ, Siepmann JI, Klein ML. Erratum: Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms [J. Chem. Phys. 103, 10192 (1995)] The Journal of Chemical Physics. 104: 7797-7797. DOI: 10.1063/1.471827 |
0.414 |
|
| 1996 |
Mundy CJ, Balasubramanian S, Bagchi K, Siepmann JI, Klein ML. Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces Faraday Discussions. 104: 17. DOI: 10.1039/Fd9960400017 |
0.533 |
|
| 1996 |
Mundy CJ, Klein ML, Siepmann JI. Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation The Journal of Physical Chemistry. 100: 16779-16781. DOI: 10.1021/Jp9619191 |
0.549 |
|
| 1996 |
Balasubramanian S, Klein ML, Siepmann JI. Simulation Studies of Ultrathin Films of Linear and Branched Alkanes on a Metal Substrate The Journal of Physical Chemistry. 100: 11960-11963. DOI: 10.1021/Jp9608887 |
0.489 |
|
| 1995 |
Balasubramanian S, Klein ML, Siepmann JI. Monte Carlo investigations of hexadecane films on a metal substrate The Journal of Chemical Physics. 103: 3184-3195. DOI: 10.1063/1.470251 |
0.427 |
|
| 1995 |
Mundy CJ, Siepmann JI, Klein ML. Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms The Journal of Chemical Physics. 103: 10192-10200. DOI: 10.1063/1.469922 |
0.496 |
|
| 1995 |
Smit B, Karaborni S, Siepmann JI. Computer simulations of vapor–liquid phase equilibria ofn‐alkanes The Journal of Chemical Physics. 102: 2126-2140. DOI: 10.1063/1.469563 |
0.394 |
|
| 1995 |
Siepmann JI, Sprik M. Influence of surface topology and electrostatic potential on water/electrode systems The Journal of Chemical Physics. 102: 511-524. DOI: 10.1063/1.469429 |
0.581 |
|
| 1995 |
Mundy CJ, Siepmann JI, Klein ML. Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm The Journal of Chemical Physics. 102: 3376-3380. DOI: 10.1063/1.469211 |
0.492 |
|
| 1995 |
Siepmann J. Monte carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces Tribology Letters. 1. DOI: 10.1007/Bf00209773 |
0.366 |
|
| 1994 |
Siepmann JI, Karaborni S, Klein ML. Monte Carlo Simulation of the Liquid-Vapor Coexistence in a Langmuir Monolayer of Pentadecanoic Acid The Journal of Physical Chemistry. 98: 6675-6678. DOI: 10.1021/j100078a004 |
0.49 |
|
| 1993 |
Siepmann JI, McDonald IR. Monte Carlo simulation of the mechanical relaxation of a self-assembled monolayer. Physical Review Letters. 70: 453-456. PMID 10054116 DOI: 10.1103/Physrevlett.70.453 |
0.515 |
|
| 1993 |
Siepmann JI, McDonald IR. Domain formation and system-size dependence in simulations of self-assembled monolayers Langmuir. 9: 2251-2355. DOI: 10.1021/La00033A017 |
0.525 |
|
| 1992 |
Siepmann JI, McDonald IR, Frenkel D. Finite-size corrections to the chemical potential Journal of Physics: Condenced Matter. 4: 679-691. DOI: 10.1088/0953-8984/4/3/009 |
0.508 |
|
| 1992 |
Siepmann J, Sprik M. Ordering of fractional monolayers of H2O on Ni(110) Surface Science. 279: L185-L190. DOI: 10.1016/0039-6028(92)90734-N |
0.617 |
|
| 1992 |
Siepmann J, Sprik M. Folding of model heteropolymers by configurational-bias Monte Carlo Chemical Physics Letters. 199: 220-224. DOI: 10.1016/0009-2614(92)80109-O |
0.582 |
|
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