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1

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

Martin, Marcus G., Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

1999

Language:

english

File:

PDF, 158 KB

english, 1999

2

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

Martin, Marcus G., Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 100 KB

english, 1998

3

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

McGrath, Matthew J., Kuo, I-F. Will, Ngouana W., Brice F., Ghogomu, Julius N., Mundy, Christopher J., Marenich, Aleksandr V., Cramer, Christopher J., Truhlar, Donald G., Siepmann, J. Ilja

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

4

Accelerated Computational Analysis of Metal–Organic Frameworks for Oxidation Catalysis

Vogiatzis, Konstantinos D, Haldoupis, Emmanuel, Xiao, Dianne J., Long, Jeffrey R., Siepmann, J. Ilja, Gagliardi, Laura

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.23 MB

english, 2016

5

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

Tiriolo, Raffaele, Rangnekar, Neel, Zhang, Han, Shete, Meera, Bai, Peng, Nelson, John, Karapetrova, Evguenia, Macosko, Christopher W., Siepmann, Joern Ilja, Lamanna, Ernesto, Lavano, Angelo, Tsapatsis

Journal:

Advanced Functional Materials

Year:

2017

Language:

english

File:

PDF, 1.25 MB

english, 2017

6

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

Jeffrey J. Potoff, J. Ilja Siepmann

Journal:

Year:

2001

Language:

english

File:

PDF, 662 KB

english, 2001

7

Ordering of fractional monolayers of H2O on Ni(110)

J. Ilja Siepmann, Michiel Sprik

Journal:

Surface Science Letters

Year:

1992

Language:

english

File:

PDF, 536 KB

english, 1992

8

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

Jake L. Rafferty, J.Ilja Siepmann, Mark.R. Schure

Journal:

Journal of Chromatography A

Year:

2009

Language:

english

File:

PDF, 2.06 MB

english, 2009

9

Thermodynamic Properties of the Williams, OPLS-AA, and MMFF94 All-Atom Force Fields for Normal Alkanes

Chen, Bin, Martin, Marcus G., Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 186 KB

english, 1998

10

Critical Properties of Aluminum

Bhatt, Divesh, Jasper, Ahren W., Schultz, Nathan E., Siepmann, J. Ilja, Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 278 KB

english, 2006

11

Partial Molar Volume and Solvation Structure of Naphthalene in Supercritical Carbon Dioxide: A Monte Carlo Simulation Study

Stubbs, John M., Drake-Wilhelm, Dylan D., Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

12

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories

Wang, Shu, Stubbs, John M., Siepmann, J. Ilja, Sandler, Stanley I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 535 KB

english, 2005

13

Simulating Vapor−Liquid Nucleation of Water: A Combined Histogram-Reweighting and Aggregation-Volume-Bias Monte Carlo Investigation for Fixed-Charge and Polarizable Models

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

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 218 KB

english, 2005

14

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

Wang, Chun-Hung, Bai, Peng, Siepmann, J. Ilja, Clark, Aurora E.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.97 MB

english, 2014

15

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

Rai, Neeraj, Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 4.48 MB

english, 2013

16

Molecular Structure and Phase Diagram of the Binary Mixture of n -Heptane and Supercritical Ethane: A Gibbs Ensemble Monte Carlo Study

Martin, Marcus G., Chen, Bin, Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 111 KB

english, 2000

17

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

Fetisov, Evgenii O., Siepmann, J. Ilja

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 21.82 MB

english, 2015

18

Editorial: Molecular Modeling and Simulation in JCED

Kofke, David A., Siepmann, J. Ilja, Chirico, Robert D., Kroon, Maaike, Mathias, Paul M., Sadowski, Gabriele, Wu, Jiangtao, Brennecke, Joan F.

Journal:

Journal of Chemical & Engineering Data

Year:

2016

Language:

english

File:

PDF, 270 KB

english, 2016

19

Molecular Simulation of Olefin Oligomer Blend Phase Behavior

Chen, Qile P., Chu, Justine D., DeJaco, Robert F., Lodge, Timothy P., Siepmann, J. Ilja

Journal:

Year:

2016

Language:

english

File:

PDF, 2.11 MB

english, 2016

20

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

Dinpajooh, Mohammadhasan, Bai, Peng, Allan, Douglas A., Siepmann, J. Ilja

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.78 MB

english, 2015

21

Computational Design of High-χ Block Oligomers for Accessing 1-Nanometer Domains

Chen, Qile P., Barreda, Leonel, Oquendo, Luis E., Hillmyer, Marc A., Lodge, Timothy P., Siepmann, J. Ilja

Journal:

Year:

2018

Language:

english

File:

PDF, 12.12 MB

english, 2018

22

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

Chen, Qile P., Xie, Shuyi, Foudazi, Reza, Lodge, Timothy P., Siepmann, J. Ilja

Journal:

Year:

2018

Language:

english

File:

PDF, 2.62 MB

english, 2018

23

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

Minkara, Mona S., Josephson, Tyler, Venteicher, Connor L., Chen, Jingyi L., Stein, Daniel J., Peters, Cor J., Siepmann, J. Ilja

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 2.07 MB

english, 2018

24

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

Minkara, Mona S., Hembree, Robert H., Jamadagni, Sumanth N., Ghobadi, Ahmad F., Eike, David M., Siepmann, J. Ilja

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.00 MB

english, 2019

25

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

Kumar, Prashant, Kim, Dae Woo, Rangnekar, Neel, Xu, Hao, Fetisov, Evgenii O., Ghosh, Supriya, Zhang, Han, Xiao, Qiang, Shete, Meera, Siepmann, J. Ilja, Dumitrica, Traian, McCool, Benjamin, Tsapatsis,

Journal:

Nature Materials

Year:

2020

Language:

english

File:

PDF, 9.36 MB

english, 2020

26

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

John L. Lewin, Katie A. Maerzke, Nathan E. Schultz, Richard B. Ross, J. Ilja Siepmann

Journal:

Journal of Applied Polymer Science

Year:

2010

Language:

english

File:

PDF, 336 KB

english, 2010

27

ChemInform Abstract: Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids

J. Ilja Siepmann

Journal:

Year:

1999

File:

PDF, 23 KB

1999

28

Isobaric–Isothermal Monte Carlo Simulations from First Principles: Application to Liquid Water at Ambient Conditions

Matthew J. McGrath, J. Ilja Siepmann, I-Feng W. Kuo, Christopher J. Mundy, Joost VandeVondele, Jürg Hutter, Fawzi Mohamed, Matthias Krack

Journal:

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

29

Folding of model heteropolymers by configurational-bias Monte Carlo

J.Ilja Siepmann, Michiel Sprik

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 377 KB

english, 1992

30

A vectorisable algorithm for calculating three-body interactions

Luis Javier Alvarez, Ali Alavi, Jörn Ilja Siepmann

Journal:

Computer Physics Communications

Year:

1991

Language:

english

File:

PDF, 391 KB

english, 1991

31

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

Jake L. Rafferty, J. Ilja Siepmann, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2008

Language:

english

File:

PDF, 2.49 MB

english, 2008

32

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

Jake L. Rafferty, J. Ilja Siepmann, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

33

Development of the TraPPE-UA force field for ethylene oxide

MaryBeth H. Ketko, Jake Rafferty, J. Ilja Siepmann, Jeffrey J. Potoff

Journal:

Fluid Phase Equilibria

Year:

2008

Language:

english

File:

PDF, 280 KB

english, 2008

34

Retention in gas–liquid chromatography with a polyethylene oxide stationary phase: Molecular simulation and experiment

Li Sun, J.Ilja Siepmann, Wendy L. Klotz, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2006

Language:

english

File:

PDF, 324 KB

english, 2006

35

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

Ling Zhang, Jake L. Rafferty, J.Ilja Siepmann, Bin Chen, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2006

Language:

english

File:

PDF, 828 KB

english, 2006

36

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

Jake L. Rafferty, J.Ilja Siepmann, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2008

Language:

english

File:

PDF, 1.81 MB

english, 2008

37

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

Katie A. Maerzke, Matthew J. McGrath, I.-F. William Kuo, Gloria Tabacchi, J. Ilja Siepmann, Christopher J. Mundy

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 581 KB

english, 2009

38

Prediction of the bubble point pressure for the binary mixture of ethanol and 1,1,1,2,3,3,3-heptafluoropropane from Gibbs ensemble Monte Carlo simulations using the TraPPE force field

Neeraj Rai, Jake L. Rafferty, Amitesh Maiti, J. Ilja Siepmann

Journal:

Fluid Phase Equilibria

Year:

2007

Language:

english

File:

PDF, 1.14 MB

english, 2007

39

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

Manish S. Kelkar, Jake L. Rafferty, Edward J. Maginn, J. Ilja Siepmann

Journal:

Fluid Phase Equilibria

Year:

2007

Language:

english

File:

PDF, 1.42 MB

english, 2007

40

Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography: Experiment and molecular simulation

Collin D. Wick, J.Ilja Siepmann, Wendy L. Klotz, Mark R. Schure

Journal:

Journal of Chromatography A

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

41

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

John M. Stubbs, Bin Chen, Jeffrey J. Potoff, J.Ilja Siepmann

Journal:

Fluid Phase Equilibria

Year:

2001

Language:

english

File:

PDF, 89 KB

english, 2001

42

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

Nikolay D. Zhuravlev, Marcus G. Martin, J. Ilja Siepmann

Journal:

Fluid Phase Equilibria

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

43

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

Nikolay D. Zhuravlev, J. Ilja Siepmann

Journal:

Fluid Phase Equilibria

Year:

1997

Language:

english

File:

PDF, 432 KB

english, 1997

44

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

Andrzej R. Altenberger, J.Ilja Siepmann, John S. Dahler

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

2001

Language:

english

File:

PDF, 369 KB

english, 2001

45

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

Andrzej R. Altenberger, J.Ilja Siepmann, John S. Dahler

Journal:

Physica A: Statistical Mechanics and its Applications

Year:

1999

Language:

english

File:

PDF, 261 KB

english, 1999

46

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

J. Ilja Siepmann

Journal:

Tribology Letters

Year:

1995

Language:

english

File:

PDF, 574 KB

english, 1995

47

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

Ling Zhang, J. Ilja. Siepmann

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

48

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

Mohammadhasan Dinpajooh, Samuel J. Keasler, Donald G. Truhlar, J. Ilja Siepmann

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 319 KB

english, 2011

49

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

Marcus G. Martin, J. Ilja Siepmann

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 151 KB

english, 1998

50

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

Bin Chen, J. Ilja Siepmann

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1999

Language:

english

File:

PDF, 327 KB

english, 1999