J. I. Siepmann

发表

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

Jeffrey S. Camp, Yongchul G. Chung, Benjamin J. Bucior, 2019, Journal of Chemical & Engineering Data.

Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets

Donghun Kim, W. Fan, R. Thyagarajan, 2017, Nature.

Isobaric-isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions.

Joost VandeVondele, Daniel Sebastiani, Jürg Hutter, 2009, The journal of physical chemistry. B.

Configurational bias Monte Carlo: a new sampling scheme for flexible chains

Daan Frenkel, D. Frenkel, J. I. Siepmann, 1992 .

Liquid Water from First Principles: Investigation of Different Sampling Approaches

Bin Chen, Matthew J. McGrath, J. Ilja Siepmann, 2004 .

Influence of surface topology and electrostatic potential on water/electrode systems

J. Ilja Siepmann, Michiel Sprik, J. I. Siepmann, 1995 .

Viscous water meniscus under nanoconfinement.

M. McGrath, Xiaoyang Zhu, X. Zhu, 2006, Physical review letters.

Improving the efficiency of the configurational-bias Monte Carlo algorithm

Rajamani Krishna, Thijs J. H. Vlugt, Berend Smit, 1998 .

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

Joost VandeVondele, Fawzi Mohamed, Matthias Krack, 2004, Chemphyschem : a European journal of chemical physics and physical chemistry.

Monte Carlo calculations for the phase equilibria of alkanes, alcohols, water, and their mixtures

John M. Stubbs, J. I. Siepmann, J. Potoff, 2001 .

Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom

J. Ilja Siepmann, Bin Chen, J. I. Siepmann, 1999 .

Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes

J. Ilja Siepmann, J. I. Siepmann, Marcus G. Martin, 1998 .

Simultaneous measurement of the density and viscosity for n-Decane + CO2 binary mixtures at temperature between (303.15 to 373.15) K and pressures up to 80 MPa

Jiangtao Wu, J. I. Siepmann, Xianyang Meng, 2021 .

Partial molar properties from molecular simulation using multiple linear regression

Tyler R. Josephson, Mona S. Minkara, J. I. Siepmann, 2019, Molecular Physics.

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

T. Lodge, M. Hillmyer, J. I. Siepmann, 2019, Nano letters.

Monte Carlo simulations of thin hydrocarbon films: composition heterogeneity and structure at the solid-liquid and liquid-vapor interfaces.

J. I. Siepmann, S. Wenzel, Hannah Nemec, 2014, Langmuir : the ACS journal of surfaces and colloids.

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

A. Clark, P. Bai, J. I. Siepmann, 2014 .

Selective adsorption from dilute solutions: Gibbs ensemble Monte Carlo simulations

P. Bai, J. I. Siepmann, J. Siepmann, 2013 .

Vapor-liquid coexistence curves for methanol and methane using dispersion-corrected density functional theory.

M. McGrath, C. Mundy, J. I. Siepmann, 2011, The journal of physical chemistry. B.

Exploring the discrepancies between experiment, theory, and simulation for the homogeneous gas-to-liquid nucleation of 1-pentanol.

Ricky B. Nellas, Samuel J. Keasler, J. I. Siepmann, 2010, The Journal of chemical physics.

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.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2009, Journal of chromatography. A.

Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol

J. I. Siepmann, Ling Zhang, J. Siepmann, 2006 .

Retention in gas-liquid chromatography with a polyethylene oxide stationary phase: molecular simulation and experiment.

J. I. Siepmann, M. Schure, Li Sun, 2006, Journal of chromatography. A.

Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: a Monte Carlo simulation study.

John M. Stubbs, J. I. Siepmann, J. Siepmann, 2004, The Journal of chemical physics.

Simulating Complex Fluids

Peter A. J. Hilbers, Berend Smit, K. Esselink, 1995 .

Computer simulations of vapor-liquid phase equilibria of n-alkanes

Berend Smit, B. Smit, S. Karaborni, 1995 .

A Review of Biorefinery Separations for Bioproduct Production via Thermocatalytic Processing.

D. Vlachos, W. Fan, B. Saha, 2017, Annual review of chemical and biomolecular engineering.

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

C. Cramer, D. Truhlar, M. McGrath, 2013, Physical chemistry chemical physics : PCCP.

Intermolecular potentials and vapor-liquid phase equilibria of perfluorinated alkanes

H. D. Cochran, P. Cummings, J. I. Siepmann, 1998 .

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

Mona S. Minkara, Peter H. Koenig, David M. Eike, 2018, Langmuir : the ACS journal of surfaces and colloids.

Transferable Potentials for Phase Equilibria. 4. United-Atom Description of Linear and Branched Alkenes and Alkylbenzenes

J. Ilja Siepmann, C. Wick, J. I. Siepmann, 2000 .

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.

L. Fried, N. Rai, D. Bhatt, 2008, The Journal of chemical physics.

Exploiting interfacial water properties for desalination and purification applications.

J. L. Cecchi, C. Brinker, T. Alam, 2008 .

Transferable Potentials for Phase Equilibria. 6. United-Atom Description for Ethers, Glycols, Ketones, and Aldehydes

J. Ilja Siepmann, Jeffrey J. Potoff, John M. Stubbs, 2004 .

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)

Wendy L. Queen, P. Bai, K. Vogiatzis, 2015 .

A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid

J. I. Siepmann, Bin Chen‡ and, 2000 .

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

Samuel J. Keasler, D. Truhlar, M. Dinpajooh, 2011 .

First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride.

M. McGrath, C. Mundy, J. I. Siepmann, 2010, Physical chemistry chemical physics : PCCP.

Aggregation-volume-bias Monte Carlo simulations of vapor-liquid nucleation barriers for Lennard-Jonesium

M. Klein, J. I. Siepmann, Bin Chen, 2001 .

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

G. Veglia, J. I. Siepmann, V. Vostrikov, 2013, Theoretical Chemistry Accounts.

Size Effects on the Solvation of Anions at the Aqueous Liquid−Vapor Interface

Becky L. Eggimann, J. I. Siepmann, Becky L Eggimann, 2008 .

Direct Gibbs Ensemble Monte Carlo Simulations for Solid−Vapor Phase Equilibria: Applications to Lennard−Jonesium and Carbon Dioxide

J. Ilja Siepmann, Bin Chen, Michael L. Klein, 2001 .

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.

Peter H. Koenig, David M. Eike, J. I. Siepmann, 2015, The Journal of chemical physics.

Monte Carlo calculations for vapor-liquid phase equilibria in Langmuir monolayers

J. I. Siepmann, J. Siepmann, 1991 .

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas.

M. Tsapatsis, J. I. Siepmann, Mansi S Shah, 2016, Angewandte Chemie.

Computer simulations of the energetics and siting of n-alkanes in zeolites

B. Smit, J. I. Siepmann, J. Siepmann, 1994 .

Vapor-liquid phase equilibria of water modelled by a Kim-Gordon potential

Katie A. Maerzke, M. McGrath, C. Mundy, 2009 .

Importance of the number of acid molecules and the strength of the base for double-ion formation in (H2SO4)m x base x (H2O)6 clusters.

J. VandeVondele, P. Mcmurry, J. I. Siepmann, 2008, Journal of the American Chemical Society.

Modeling and simulation of gas separations with spiral‐wound membranes

P. Daoutidis, M. Tsapatsis, S. Majumdar, 2020, AIChE Journal.

Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography.

J. I. Siepmann, M. Schure, Qile P Chen, 2018, Journal of chromatography. A.

Metal–Organic Frameworks with Metal–Catecholates for O2/N2 Separation

C. Cramer, O. Farha, Xuan Zhang, 2019, The Journal of Physical Chemistry C.

Lawrence Berkeley National Laboratory Recent Work Title Supersaturated calcium carbonate solutions are classical

N. Govind, G. Schenter, J. Fulton, 2018 .

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

J. Long, K. Vogiatzis, Dianne J. Xiao, 2016 .

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

A. Clark, P. Bai, J. I. Siepmann, 2017 .

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

M. Tsapatsis, J. I. Siepmann, Mansi S Shah, 2015, Langmuir : the ACS journal of surfaces and colloids.

Exploration of the vapour-liquid phase equilibria and critical points of triacontane isomers

J. I. Siepmann, N. D. Zhuravlev, J. Siepmann, 1997 .

Monte Carlo investigations of hexadecane films on a metal substrate

M. Klein, S. Balasubramanian, J. I. Siepmann, 1995 .

Monte carlo calculations for the mechanical relaxation of a self-assembled monolayer and for the structures of alkane/metal interfaces

J. I. Siepmann, J. Siepmann, 1995 .

Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets.

D. Olson, P. Bai, M. Tsapatsis, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport

T. Dumitricǎ, Prashant Kumar, D. Kim, 2020, Nature Materials.

The effects of finite size in molecular dynamics simulations of Langmuir monolayers

S. Karaborni, J. I. Siepmann, J. Siepmann, 1994 .

Erratum: Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms [J. Chem. Phys. 103, 10192 (1995)]

M. Klein, C. Mundy, J. I. Siepmann, 1996 .

Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces

J. Ilja Siepmann, Michael L. Klein, M. Klein, 1996 .

Complex Fluids at Interfaces

J. Rennie, M. Klein, P. Luckham, 1996 .

Self-consistent polarization density functional theory: application to argon.

Katie A. Maerzke, G. Schenter, C. Mundy, 2009, The journal of physical chemistry. A.

A Novel Monte Carlo Algorithm for Simulating Strongly Associating Fluids: Applications to Water, Hydrogen Fluoride, and Acetic Acid

J. I. Siepmann, Bin Chen‡ and, J. Siepmann, 2000 .

Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations

J. I. Siepmann, M. G. Martin, 1998 .

Transferable potentials for phase equilibria. 10. Explicit-hydrogen description of substituted benzenes and polycyclic aromatic compounds.

Neeraj Rai, J Ilja Siepmann, N. Rai, 2013, The journal of physical chemistry. B.

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Yongchul G. Chung, Karson T Leperi, Karson T. Leperi, 2017 .

Computational screening of metal–organic frameworks for biogas purification

C. Cramer, H. Demir, J. I. Siepmann, 2019, Molecular Systems Design & Engineering.

Molecular Simulation of Olefin Oligomer Blend Phase Behavior

T. Lodge, J. I. Siepmann, Qile P Chen, 2016 .

Molecular simulation studies of reversed-phase liquid chromatography.

Becky L. Eggimann, J. I. Siepmann, M. Schure, 2013, Journal of chromatography. A.

Prediction of viscosities and vapor–liquid equilibria for five polyhydric alcohols by molecular simulation

E. Maginn, M. S. Kelkar, J. I. Siepmann, 2007 .

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

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2012, Journal of chromatography. A.

Molecular-level comparison of alkylsilane and polar-embedded reversed-phase liquid chromatography systems.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2008, Analytical chemistry.

A renormalization group calculation of the swelling factor for a non-ideal, randomly jointed polymer chain

J. I. Siepmann, J. S. Dahler, A. Altenberger, 1999 .

From Order to Disorder: Computational Design of Triblock Amphiphiles with 1 nm Domains.

T. Lodge, M. Mahanthappa, M. Hillmyer, 2020, Journal of the American Chemical Society.

Monte Carlo Simulations of an Isolated n-Octadecane Chain Solvated in Water-Acetonitrile Mixtures.

J. I. Siepmann, M. Schure, Li Sun, 2007, Journal of chemical theory and computation.

Mercury Capture from Petroleum Using Deep Eutectic Solvents

C. Peters, J. I. Siepmann, Dannie J G P van Osch, 2018, Industrial & Engineering Chemistry Research.

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

K. Mahesh, J. I. Siepmann, J. I. Siepmann, 2019, Journal of Chemical & Engineering Data.

Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2.

D. Theodorou, C. Wick, J. I. Siepmann, 2005, Journal of the American Chemical Society.

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

J. Ilja Siepmann, Jeffrey J. Potoff, J. I. Siepmann, 2001 .

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.

John M. Stubbs, J. I. Siepmann, J. Siepmann, 2005, Journal of the American Chemical Society.

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

Donald G Truhlar, Katie A. Maerzke, Hannah R Leverentz, 2012, Physical chemistry chemical physics : PCCP.

Pressure dependence of the hildebrand solubility parameter and the internal pressure : Monte carlo simulations for external pressures up to 300 MPa

N. Rai, Nathan E. Schultz, J. I. Siepmann, 2007 .

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

Tyler R. Josephson, D. Vlachos, S. Caratzoulas, 2018, ACS Catalysis.

Adsorption of glucose into zeolite beta from aqueous solution

M. Deem, P. Bai, J. I. Siepmann, 2013 .

How Reversed-Phase Liquid Chromatography Works

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2013 .

Mobile phase effects in reversed-phase liquid chromatography: a comparison of acetonitrile/water and methanol/water solvents as studied by molecular simulation.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2011, Journal of chromatography. A.

Assessing the Quality of Molecular Simulations for Vapor–Liquid Equilibria: An Analysis of the TraPPE Database

Tyler R. Josephson, Yangzesheng Sun, J. I. Siepmann, 2020, Journal of Chemical & Engineering Data.

Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal-Organic Framework Adsorbents and Membranes.

M. Tsapatsis, J. I. Siepmann, Mansi S Shah, 2017, Chemical reviews.

Renewable lubricants with tailored molecular architecture

Tyler R. Josephson, M. Ierapetritou, D. Vlachos, 2019, Science Advances.

Aggregation in dilute solutions of 1-hexanol in n-hexane: A Monte Carlo simulation study

John M. Stubbs, J. I. Siepmann, J. Siepmann, 2002 .

Chain conformation and solvent partitioning in reversed-phase liquid chromatography: Monte Carlo simulations for various water/methanol concentrations.

J. I. Siepmann, M. Schure, Bin Chen, 2006, Journal of chromatography. A.

A new equation of state for homo-polymers in dissipative particle dynamics.

Mona S. Minkara, David M. Eike, J. I. Siepmann, 2019, The Journal of chemical physics.

Phase Equilibria of Difluoromethane (R32), 1,1,1,2-Tetrafluoroethane (R134a), and trans-1,3,3,3-Tetrafluoro-1-propene (R1234ze(E)) Probed by Experimental Measurements and Monte Carlo Simulations

Jiangtao Wu, J. I. Siepmann, Tao Yang, 2020, Industrial & Engineering Chemistry Research.

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

J. Ilja Siepmann, Bin Chen, J. I. Siepmann, 2001 .

Functional self-similarity, scaling and a renormalization group calculation of the partition function for a non-ideal chain

J. I. Siepmann, J. S. Dahler, A. Altenberger, 2001 .

Development of the trappe force field for ammonia

J. I. Siepmann, Ling Zhang, J. Siepmann, 2010 .

Transferable potentials for phase equilibria-united atom description of five- and six-membered cyclic alkanes and ethers.

Samuel J. Keasler, J Ilja Siepmann, C. Wick, 2012, The journal of physical chemistry. B.

Partial molar volume and solvation structure of naphthalene in supercritical carbon dioxide: a Monte Carlo simulation study.

John M. Stubbs, J. I. Siepmann, Dylan D Drake-Wilhelm, 2005, The journal of physical chemistry. B.

Bond angle distributions of carbon dioxide in the gas, supercritical, and solid phases.

D. Truhlar, S. L. Mielke, J. I. Siepmann, 2009, The journal of physical chemistry. A.

Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation

B. C. Garrett, G. Schenter, J. I. Siepmann, 2009 .

Simulating the nucleation of water/ethanol and water/n-nonane mixtures: mutual enhancement and two-pathway mechanism.

Bin Chen, Michael L Klein, J Ilja Siepmann, 2003, Journal of the American Chemical Society.

Monte Carlo simulations of mixed monolayers

J. Ilja Siepmann, Ian R. McDonald, I. R. Mcdonald, 1992 .

Development of a PointNet for Detecting Morphologies of Self-Assembled Block Oligomers in Atomistic Simulations.

T. Lodge, Yangzesheng Sun, J. I. Siepmann, 2021, The journal of physical chemistry. B.

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

Alán Aspuru-Guzik, J. Ilja Siepmann, Maciej Haranczyk, 2019, Crystal Growth & Design.

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

Peng Bai, Michael W Deem, Michael Tsapatsis, 2015, Nature Communications.

Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with n ) 2-60

J. Ilja Siepmann, Divesh Bhatt, Donald G. Truhlar, 2007 .

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.

Christopher J Mundy, J Ilja Siepmann, D. Tobias, 2011, The Journal of chemical physics.

Novel Configurational-Bias Monte Carlo Method for Branched Molecules. Transferable Potentials for Phase Equilibria. 2. United-Atom Description of Branched Alkanes

J. Ilja Siepmann, J. I. Siepmann, M. G. Martin, 1999 .

Multicomponent adsorption of alcohols onto silicalite-1 from aqueous solution: isotherms, structural analysis, and assessment of ideal adsorbed solution theory.

P. Bai, M. Tsapatsis, J. I. Siepmann, 2012, Langmuir : the ACS journal of surfaces and colloids.

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

Tyler R. Josephson, Mona S. Minkara, C. Peters, 2018 .

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

J. I. Siepmann, Jingyi L. Chen, D. B. Harwood, 2018, Journal of Chemical & Engineering Data.

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)

C. Peters, J. I. Siepmann, Qile P Chen, 2017, Fluid Phase Equilibria.

Calculation of the shear viscosity of decane using a reversible multiple time‐step algorithm

M. Klein, C. Mundy, J. I. Siepmann, 1995 .

An online parameter and property database for the TraPPE force field

J. Ilja Siepmann, Becky L. Eggimann, Amara J. Sunnarborg, 2014 .

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

J. Long, M. Tsapatsis, J. I. Siepmann, 2018, Chemical Communications.

Retention mechanism in reversed-phase liquid chromatography: a molecular perspective.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2007, Analytical chemistry.

Partitioning of Alkane and Alcohol Solutes between Water and (Dry or Wet) 1-Octanol

J. Ilja Siepmann, Bin Chen, J. I. Siepmann, 2000 .

Microscopic structure and solvation in dry and wet octanol.

Bin Chen, J Ilja Siepmann, J. I. Siepmann, 2006, The journal of physical chemistry. B.

Adsorption of furan, hexanoic acid, and alkanes in a hierarchical zeolite at reaction conditions: Insights from molecular simulations

J. Ilja Siepmann, Michael Tsapatsis, Paul J. Dauenhauer, 2021, J. Comput. Sci..

Temperature effects on the spatial distribution of electrolyte mixtures at the aqueous liquid-vapor interface.

Becky L. Eggimann, J. I. Siepmann, Becky L Eggimann, 2020, Physical chemistry chemical physics : PCCP.

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

Peng Bai, J Ilja Siepmann, P. Bai, 2017, Journal of chemical theory and computation.

Molecular simulations of retention in chromatographic systems: use of biased Monte Carlo techniques to access multiple time and length scales.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2012, Topics in current chemistry.

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

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2011, Journal of chromatography. A.

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

P. Bai, J. I. Siepmann, J. Siepmann, 2011 .

Prediction of Hildebrand solubility parameters of acrylate and methacrylate monomers and their mixtures by molecular simulation

Katie A. Maerzke, Nathan E. Schultz, J. I. Siepmann, 2010 .

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

J. I. Siepmann, M. Schure, Li Sun, 2010 .

Effects of an applied electric field on the vapor-liquid equilibria of water, methanol, and dimethyl ether.

Katie A. Maerzke, J. I. Siepmann, J. Siepmann, 2010, The journal of physical chemistry. B.

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation I. Effects on chain conformation and interfacial properties.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2008, Journal of chromatography. A.

Influence of bonded-phase coverage in reversed-phase liquid chromatography via molecular simulation II. Effects on solute retention.

J. I. Siepmann, M. Schure, Jake L. Rafferty, 2008, Journal of chromatography. A.

Vapor–liquid equilibria of water from first principles: comparison of density functionals and basis sets

M. McGrath, C. Mundy, I. W. Kuo, 2006 .

Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles

Michele Parrinello, Matthew J. McGrath, J. Ilja Siepmann, 2004, Comput. Phys. Commun..

Vapor–liquid phase equilibria of triacontane isomers: Deviations from the principle of corresponding states

J. I. Siepmann, M. G. Martin, N. D. Zhuravlev, 2002 .

Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids

J. I. Siepmann, J. Siepmann, 1999 .

Predicting multicomponent phase equilibria and free energies of transfer for alkanes by molecular simulation

J. Ilja Siepmann, J. I. Siepmann, Marcus G. Martin, 1997 .

Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane

J. Ilja Siepmann, J. I. Siepmann, Marcus G. Martin, 1997 .

Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid.

B. Mallik, J. I. Siepmann, 2010, The journal of physical chemistry. B.

Decane under shear: A molecular dynamics study using reversible NVT‐SLLOD and NPT‐SLLOD algorithms

M. Klein, C. Mundy, J. I. Siepmann, 1995 .

Accurate and precise determination of critical properties from Gibbs ensemble Monte Carlo simulations.

Douglas A. Allan, P. Bai, M. Dinpajooh, 2015, The Journal of chemical physics.

Fingerprinting diverse nanoporous materials for optimal hydrogen storage conditions using meta-learning

M. Hartmann, D. Sholl, R. Snurr, 2021, Science Advances.

Delft University of Technology Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

J. Ilja Siepmann, Ahmadreza Rahbari, Othonas A. Moultos, 2020 .

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

P. Daoutidis, Adam Kelloway, M. Tsapatsis, 2016 .

Simulating vapor–liquid nucleation of n-alkanes

M. Klein, J. I. Siepmann, Bin Chen, 2002 .

Dumbbells and onions in ternary nucleation.

Bin Chen, Ricky B. Nellas, J Ilja Siepmann, 2007, Physical chemistry chemical physics : PCCP.

Vapor-liquid nucleation of argon: exploration of various intermolecular potentials.

M. McGrath, H. Vehkamäki, I. Napari, 2010, The Journal of chemical physics.

Improving the Efficiency of the Aggregation−Volume−Bias Monte Carlo Algorithm

J. Ilja Siepmann, Bin Chen† and, J. I. Siepmann, 2001 .

Transferable potentials for phase equilibria. 7. Primary, secondary, and tertiary amines, nitroalkanes and nitrobenzene, nitriles, amides, pyridine, and pyrimidine.

Neeraj Rai, John M. Stubbs, J Ilja Siepmann, 2005, The journal of physical chemistry. B.

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

M. Grahn, A. Farzaneh, J. I. Siepmann, 2017, Langmuir : the ACS journal of surfaces and colloids.

Transferable potentials for phase equilibria-coarse-grain description for linear alkanes.

Katie A. Maerzke, J Ilja Siepmann, J. I. Siepmann, 2011, The journal of physical chemistry. B.

Excited state hydrogen bond dynamics: coumarin 102 in acetonitrile-water binary mixtures.

M. McGrath, D. Blank, N. Wells, 2008, The journal of physical chemistry. A.

Application of the TraPPE Force Field to Predicting Isothermal Pressure–Volume Curves at High Pressures and High Temperatures

Becky L. Eggimann, L. Fried, J. I. Siepmann, 2006 .

Molecular simulation study of the bonded-phase structure in reversed-phase liquid chromatography with neat aqueous solvent.

J. I. Siepmann, M. Schure, Litao Suna, 2005, Journal of chromatography. A.

Reversed-Phase Liquid Chromatography

J. I. Siepmann, Ling Zhang, L. Jake, 2020, Definitions.

Transferable potentials for phase equilibria. 9. Explicit hydrogen description of benzene and five-membered and six-membered heterocyclic aromatic compounds.

Neeraj Rai, J Ilja Siepmann, N. Rai, 2007, The journal of physical chemistry. B.

Understanding the Reactive Adsorption of H2 S and CO2 in Sodium-Exchanged Zeolites.

M. Tsapatsis, J. I. Siepmann, Mansi S Shah, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

R. Snurr, P. Bai, Jeffrey C. Sung, 2014 .

TraPPE-zeo: Transferable potentials for phase equilibria force field for all-silica zeolites

P. Bai, M. Tsapatsis, J. I. Siepmann, 2013 .

Transferable potentials for phase equilibria. 8. United-atom description for thiols, sulfides, disulfides, and thiophene.

Ganesh Kamath, Neeraj Rai, J Ilja Siepmann, 2005, The journal of physical chemistry. B.

Correlations for adsorption of oxygenates onto zeolites from aqueous solutions.

A. Bhan, M. Tsapatsis, J. I. Siepmann, 2011, The journal of physical chemistry. B.

Phase diagram of water under an applied electric field.

C. Vega, L. G. Macdowell, J. L. Aragones, 2011, Physical review letters.

The Statistical Mechanics of Solution-Phase Nucleation: CaCO$$_3$$ Revisited

G. Schenter, C. Mundy, J. I. Siepmann, 2021 .

Supersaturated calcium carbonate solutions are classical

N. Govind, G. Schenter, J. D. De Yoreo, 2018, Science Advances.

Lawrence Berkeley National Laboratory Recent Work Title Supersaturated calcium carbonate solutions are classical Permalink

N. Govind, G. Schenter, J. Fulton, 2018 .

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

J Ilja Siepmann, C. Peters, I. W. Kuo, 2018, The journal of physical chemistry. B.

Machine learning using host/guest energy histograms to predict adsorption in metal-organic frameworks: Application to short alkanes and Xe/Kr mixtures.

Benjamin J. Bucior, R. Snurr, M. Haranczyk, 2021, The Journal of chemical physics.

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.

Peng Bai, Donald G Truhlar, Hannah R Leverentz, 2014, The journal of physical chemistry letters.

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

Jingkun Jiang, Coty Jen, D. R. Hanson, 2012, Proceedings of the National Academy of Sciences.

Energetics of atmospherically implicated clusters made of sulfuric acid, ammonia, and dimethyl amine.

Hannah R. Leverentz, D. Truhlar, H. Leverentz, 2013, The journal of physical chemistry. A.

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

J. I. Siepmann, E. Fetisov, 2016, The journal of physical chemistry. B.

A vectorisable algorithm for calculating three-body interactions

A. Alavi, J. I. Siepmann, L. J. Álvarez, 1991 .

First-Principles Grand-Canonical Simulations of Water Adsorption in Proton-Exchanged Zeolites

M. Neurock, P. Bai, J. I. Siepmann, 2021 .

TraPPE-UA force field for acrylates and Monte Carlo simulations for their mixtures with alkanes and alcohols.

Katie A. Maerzke, Nathan E. Schultz, J. I. Siepmann, 2009, The journal of physical chemistry. B.

Genome and Large-scale Screening of Nanoporous Materials 9:00 am Predictive Materials Discovery: Finding Optimal Zeolites for Challenging Separation and Chemical Conversions

O. Borodin, M. Deem, J. Hupp, 2016 .

Nanoporous Materials Genome Center All-Hands Meeting

O. Borodin, M. Deem, J. Hupp, 2014 .

Simulating Retention in Gas−Liquid Chromatography

J. Ilja Siepmann, Mark R. Schure, J. I. Siepmann, 1999 .

Monte Carlo study of the properties of self-assembled monolayers formed by adsorption of CH3(CH2)15SH on the (111) surface of gold

I. R. Mcdonald, J. I. Siepmann, J. Siepmann, 1993 .

MONTE CARLO STUDIES OF THE MICROSCOPIC PROPERTIES OF ORGANIC THIN FILMS

I. R. Mcdonald, J. I. Siepmann, J. Siepmann, 1993 .

Monte Carlo Simulation of the Liquid-Vapor Coexistence in a Langmuir Monolayer of Pentadecanoic Acid

M. Klein, S. Karaborni, J. I. Siepmann, 1994 .

Determination of the Pressure−Viscosity Coefficient of Decane by Molecular Simulation

M. Klein, J. I. Siepmann, Christopher J. Mundy and, 1996 .

Development of Polarizable Water Force Fields for Phase Equilibrium Calculations

J. Ilja Siepmann, Bin Chen, Jianhua Xing, 2000 .

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

M. McGrath, J. I. Siepmann, I. W. Kuo, 2011, Physical chemistry chemical physics : PCCP.

Understanding the unique sorption of alkane-α, ω-diols in silicalite-1.

M. Tsapatsis, J. I. Siepmann, B. Elyassi, 2018, The Journal of chemical physics.

Understanding Diffusion in Hierarchical Zeolites with House-of-Cards Nanosheets.

Peng Bai, Michael Tsapatsis, Paul J. Dauenhauer, 2016, ACS nano.

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

L. Fried, B. Mallik, J. I. Siepmann, 2012, Physical chemistry chemical physics : PCCP.

Differences in the structures of relaxed and unrelaxed Langmuir monolayers of heneicosanol: dependence of collective molecular tilt on chain conformation

S. Rice, J. I. Siepmann, J. Buontempo, 1993 .

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

Samuel J. Keasler, P. Bai, M. Tsapatsis, 2014 .

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

Samuel J. Keasler, Nathan E. Schultz, J. I. Siepmann, 2013 .

Development of the TraPPE-UA force field for ethylene oxide

J. I. Siepmann, J. Potoff, M. Ketko, 2008 .

Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes

Juan J. de Pablo, Manuel Laso, J. Ilja Siepmann, 1993 .

Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature.

Samuel J. Keasler, J. I. Siepmann, J. Siepmann, 2015, The Journal of chemical physics.

TRANSFERABLE POTENTIALS FOR PHASE EQUILIBRIA. 3. EXPLICIT-HYDROGEN DESCRIPTION OF NORMAL ALKANES

J. Ilja Siepmann, Bin Chen, J. I. Siepmann, 1999 .

Simulation studies on the effects of mobile-phase modification on partitioning in liquid chromatography.

C. Wick, J. I. Siepmann, M. Schure, 2004, Analytical chemistry.

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.

D. Truhlar, M. Dinpajooh, S. L. Mielke, 2013, The Journal of chemical physics.

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

P. Daoutidis, M. Tsapatsis, J. I. Siepmann, 2017 .

Simulating Vapor–Liquid Equilibria of PH3, AsH3, and SbH3 from First Principles

J. I. Siepmann, Jingyi L. Chen, J. Siepmann, 2021 .

Spatial correlation of dipole fluctuations in liquid water

M. McGrath, C. Mundy, I. W. Kuo, 2007 .

A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water

J. I. Siepmann, M. G. Martin, Bin Chen, 1998 .

Structure of the methanol liquid-vapor interface: A comprehensive particle-based simulation study

Matthew J. McGrath, J. Ilja Siepmann, M. McGrath, 2008 .

Pressure dependence of the vapor-liquid-liquid phase behavior in ternary mixtures consisting of n-alkanes, n-perfluoroalkanes, and carbon dioxide.

J. I. Siepmann, Ling Zhang, J. Siepmann, 2005, The journal of physical chemistry. B.

Simulating vapor-liquid nucleation of water: A combined histogram-reweighting and aggregation-volume-bias Monte Carlo investigation for fixed-charge and polarizable models.

Bin Chen, Michael L Klein, J Ilja Siepmann, 2005, The journal of physical chemistry. A.

Erratum: “Computer simulations of vapor–liquid phase equilibria of n-alkanes” [J. Chem. Phys. 102, 2126 (1995)]

B. Smit, S. Karaborni, J. I. Siepmann, 1998 .

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

C. Peters, M. S. Annaland, J. I. Siepmann, 2017 .

Exploring the formation of multiple layer hydrates for a complex pharmaceutical compound.

W. Xu, X. S. Zhao, S. Karaborni, 2009, The journal of physical chemistry. B.

Simulating fluid-phase equilibria of water from first principles.

Fawzi Mohamed, Matthias Krack, Jürg Hutter, 2006, The journal of physical chemistry. A.

Ordering of fractional monolayers of H2O on Ni(110)

J. Ilja Siepmann, Michiel Sprik, J. I. Siepmann, 1992 .

ACS Virtual Issue on Multicomponent Systems: Absorption, Adsorption, and Diffusion

D. Allen, G. Schatz, P. Savage, 2018, Journal of Chemical & Engineering Data.

Simulating the Adsorption of Alkanes in Zeolites

B. Smit, R. Krishna, J. I. Siepmann, 1994, Science.

Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study.

Bin Chen, John Vieceli, Christopher J Mundy, 2006, The journal of physical chemistry. B.

Adiabatic Nuclear and Electronic Sampling Monte Carlo Simulations in the Gibbs Ensemble: Application to Polarizable Force Fields for Water

J. Ilja Siepmann, Jeffrey J. Potoff, Bin Chen, 2000 .

Transferable Potentials for Phase Equilibria. Improved United-Atom Description of Ethane and Ethylene

J. Ilja Siepmann, Michael Tsapatsis, M. Tsapatsis, 2017 .

Temperature dependence of hydrogen bonding: an investigation of the retention of primary and secondary alcohols in gas-liquid chromatography.

C. Wick, J. I. Siepmann, M. Schure, 2005, The journal of physical chemistry. B.

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

J. VandeVondele, Christopher Knight, T. Van Voorhis, 2016, ACS central science.

Editorial: Molecular Modeling and Simulation in JCED

Jiangtao Wu, D. Kofke, J. Brennecke, 2016 .

A method for the direct calculation of chemical potentials for dense chain systems

J. I. Siepmann, Jörn Ilja Siepmann, J. Siepmann, 1990 .

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide.

M. Tsapatsis, J. I. Siepmann, Mansi S Shah, 2015, The journal of physical chemistry. B.

Effects of Electrolytes on Thermodynamics and Structure of Oligo(ethylene oxide)/Salt Solutions and Liquid–Liquid Equilibria of a Squalane/Tetraethylene Glycol Dimethyl Ether Blend

T. Lodge, J. I. Siepmann, Qile P Chen, 2020, Macromolecules.

Application of the TraPPE Force Field for Predicting the Hildebrand Solubility Parameters of Organic Solvents and Monomer Units.

A. Wagner, N. Rai, J. I. Siepmann, 2008, Journal of chemical theory and computation.