J. Ilja Siepmann

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Michael TsapatsisBloomberg Distinguished Professor, Johns Hopkins UniversityVerified email at jhu.edu
Christopher J. MundyPacific Northwest National LaboratoryVerified email at pnnl.gov
Jeffrey PotoffWayne State UniversityVerified email at wayne.edu
Berend SmitCollege of Chemistry, UC Berkeley and EPFLVerified email at epfl.ch
Donald TruhlarUniversity of MinnesotaVerified email at umn.edu
Joost VandeVondeleDeputy Director for science, Head of Research Infrastructure Engineering, CSCS, ETH ZurichVerified email at cscs.ch
Randall SnurrNorthwestern UniversityVerified email at northwestern.edu
Laura GagliardiThe University of ChicagoVerified email at uchicago.edu
Juerg HutterProfessor of Chemistry, University of ZurichVerified email at chem.uzh.ch
Gregory SchenterPacific Northwest National LaboratoryVerified email at pnnl.gov
Daan FrenkelUniversity of Cambridge, UKVerified email at cam.ac.uk
Christopher KnightArgonne National LaboratoryVerified email at anl.gov
Michael DeemCurrently General Partner at SmartHealth Catalyzer and CEO of a startupVerified email at mwdeem.org
Christopher J. CramerUL Research InstitutesVerified email at ul.org
Douglas TobiasDepartment of Chemistry, UC IrvineVerified email at uci.edu
JR SchmidtProfessor of Chemistry, UW-MadisonVerified email at chem.wisc.edu

J. Ilja Siepmann

Depts. of Chemistry and of Chem. Eng. & Mats. Sci. and Chemical Theory Center, U. Minnesota

Verified email at umn.edu - Homepage

Statistical mechanics molecular simulation Monte Carlo algorithms force fields applications to phase & sorption equilibria


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Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes MG Martin, JI Siepmann The Journal of Physical Chemistry B 102 (14), 2569-2577, 1998	2994	1998
Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen JJ Potoff, JI Siepmann AIChE journal 47 (7), 1676-1682, 2001	1799	2001
Configurational bias Monte Carlo: a new sampling scheme for flexible chains JI Siepmann, D Frenkel Molecular Physics 75 (1), 59-70, 1992	1415	1992
Novel configurational-bias Monte Carlo method for branched molecules. Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes MG Martin, JI Siepmann The Journal of Physical Chemistry B 103 (21), 4508-4517, 1999	989	1999
Monte Carlo calculations for alcohols and their mixtures with alkanes. Transferable potentials for phase equilibria. 5. United-atom description of primary, secondary, and … B Chen, JJ Potoff, JI Siepmann The Journal of Physical Chemistry B 105 (15), 3093-3104, 2001	875	2001
Transferable potentials for phase equilibria. 4. United-atom description of linear and branched alkenes and alkylbenzenes CD Wick, MG Martin, JI Siepmann The Journal of Physical Chemistry B 104 (33), 8008-8016, 2000	663	2000
Computer simulations of vapor–liquid phase equilibria of n‐alkanes B Smit, S Karaborni, JI Siepmann The Journal of chemical physics 102 (5), 2126-2140, 1995	621	1995
Simulating the critical behaviour of complex fluids JI Siepmann, S Karaborni, B Smit Nature 365 (6444), 330-332, 1993	582	1993
Transferable potentials for phase equilibria. 6. United-atom description for ethers, glycols, ketones, and aldehydes JM Stubbs, JJ Potoff, JI Siepmann The Journal of Physical Chemistry B 108 (45), 17596-17605, 2004	482	2004
Liquid water from first principles: Investigation of different sampling approaches IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ... The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004	420	2004
Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets MY Jeon, D Kim, P Kumar, PS Lee, N Rangnekar, P Bai, M Shete, ... Nature 543 (7647), 690-694, 2017	407	2017
Hydrogen sulfide capture: from absorption in polar liquids to oxide, zeolite, and metal–organic framework adsorbents and membranes MS Shah, M Tsapatsis, JI Siepmann Chemical Reviews 117 (14), 9755-9803, 2017	405	2017
Influence of surface topology and electrostatic potential on water/electrode systems JI Siepmann, M Sprik The Journal of chemical physics 102 (1), 511-524, 1995	384	1995
Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions J Schmidt, J VandeVondele, IFW Kuo, D Sebastiani, JI Siepmann, J Hutter, ... The Journal of Physical Chemistry B 113 (35), 11959-11964, 2009	379	2009
Transferable potentials for phase equilibria. 3. Explicit-hydrogen description of normal alkanes B Chen, JI Siepmann The Journal of Physical Chemistry B 103 (25), 5370-5379, 1999	356	1999
Advances, updates, and analytics for the computation-ready, experimental metal–organic framework database: CoRE MOF 2019 YG Chung, E Haldoupis, BJ Bucior, M Haranczyk, S Lee, H Zhang, ... Journal of Chemical & Engineering Data 64 (12), 5985-5998, 2019	343	2019
A method for the direct calculation of chemical potentials for dense chain systems JI Siepmann Molecular Physics 70 (6), 1145-1158, 1990	329	1990
Improving the efficiency of the configurational-bias Monte Carlo algorithm TJH Vlugt, MG Martin, B Smit, JI Siepmann, R Krishna Molecular Physics 94 (4), 727-733, 1998	299	1998
High-resolution 13C and 1H solution NMR study of poly (lactide) KAM Thakur, RT Kean, ES Hall, JJ Kolstad, TA Lindgren, MA Doscotch, ... Macromolecules 30 (8), 2422-2428, 1997	287	1997
Development of polarizable water force fields for phase equilibrium calculations B Chen, J Xing, JI Siepmann The Journal of Physical Chemistry B 104 (10), 2391-2401, 2000	281	2000

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