J. Ilja Siepmann

发表

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..

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.

An online parameter and property database for the TraPPE force field

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

Web-Based Visualization of Atmospheric Nucleation Processes Using Java3D

Yi Liu, Bin Chen, Rui Ding, 2009, 2009 9th IEEE/ACM International Symposium on Cluster Computing and the Grid.

Monte carlo methods in chemical physics

J. Ilja Siepmann, Donald G. Truhlar, David M. Ferguson, 1999 .

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

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

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..

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 .

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 .

Simulating Retention in Gas−Liquid Chromatography

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

Self-Adapting Fixed-End-Point Configurational-Bias Monte Carlo Method for the Regrowth of Interior Segments of Chain Molecules with Strong Intramolecular Interactions

J. Ilja Siepmann, C. Wick, Collin D. Wick, 2000 .

Ordering of fractional monolayers of H2O on Ni(110)

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

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

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

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

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

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 .

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

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

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 .

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

J. Ilja Siepmann, Bin Chen, Marcus G. Martin, 1998 .

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

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

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

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

Liquid Water from First Principles: Investigation of Different Sampling Approaches

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

Vapor−Liquid and Vapor−Solid Phase Equilibria of Fullerenes: The Role of the Potential Shape on the Triple Point

J. Ilja Siepmann, Bin Chen, Michael L. Klein, 2003 .

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

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

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

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

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 .

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 .

Temperature dependence of transfer properties: Importance of heat capacity effects

J. Ilja Siepmann, Mark R. Schure, Collin D. Wick, 2003 .

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 .

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

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

Monte Carlo simulations of mixed monolayers

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

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

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

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

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

Development of Polarizable Water Force Fields for Phase Equilibrium Calculations

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

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 .

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 .

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 .