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Berend Smit - Publications

Affiliations: 
University of California, Berkeley, Berkeley, CA, United States 
 1997-2007 University of Amsterdam, Amsterdam, Netherlands 
Area:
Molecular simulations, multi-scale modeling, catalysts, soft-condensed matter, biological membranes, clays
Website:
http://www.cchem.berkeley.edu/molsim/personal_pages/berend/index.html
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309 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Moubarak E, Moosavi SM, Charalambous C, Garcia S, Smit B. A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture. Industrial & Engineering Chemistry Research. 62: 10252-10265. PMID 37425135 DOI: 10.1021/acs.iecr.3c01358  0.762
2022 Domingues NP, Moosavi SM, Talirz L, Jablonka KM, Ireland CP, Ebrahim FM, Smit B. Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF. Communications Chemistry. 5: 170. PMID 36697847 DOI: 10.1038/s42004-022-00785-2  0.777
2022 Krenn M, Ai Q, Barthel S, Carson N, Frei A, Frey NC, Friederich P, Gaudin T, Gayle AA, Jablonka KM, Lameiro RF, Lemm D, Lo A, Moosavi SM, Nápoles-Duarte JM, ... ... Smit B, et al. SELFIES and the future of molecular string representations. Patterns (New York, N.Y.). 3: 100588. PMID 36277819 DOI: 10.1016/j.patter.2022.100588  0.713
2022 Moosavi SM, Novotny BÁ, Ongari D, Moubarak E, Asgari M, Kadioglu Ö, Charalambous C, Ortega-Guerrero A, Farmahini AH, Sarkisov L, Garcia S, Noé F, Smit B. A data-science approach to predict the heat capacity of nanoporous materials. Nature Materials. PMID 36229651 DOI: 10.1038/s41563-022-01374-3  0.732
2021 Majumdar S, Moosavi SM, Jablonka KM, Ongari D, Smit B. Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening. Acs Applied Materials & Interfaces. PMID 34910455 DOI: 10.1021/acsami.1c16220  0.745
2021 Jablonka KM, Ongari D, Moosavi SM, Smit B. Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks. Nature Chemistry. PMID 34226703 DOI: 10.1038/s41557-021-00717-y  0.715
2021 Colwell KA, Jackson MN, Torres-Gavosto RM, Jawahery S, Vlaisavljevich B, Falkowski JM, Smit B, Weston SC, Long JR. Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework. Journal of the American Chemical Society. PMID 33783205 DOI: 10.1021/jacs.1c00136  0.613
2020 Jablonka KM, Moosavi SM, Asgari M, Ireland C, Patiny L, Smit B. A data-driven perspective on the colours of metal-organic frameworks. Chemical Science. 12: 3587-3598. PMID 34163632 DOI: 10.1039/d0sc05337f  0.727
2020 Moosavi SM, Xu H, Chen L, Cooper AI, Smit B. Geometric landscapes for material discovery within energy-structure-function maps. Chemical Science. 11: 5423-5433. PMID 34094069 DOI: 10.1039/d0sc00049c  0.737
2020 Ongari D, Talirz L, Smit B. Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution. Acs Central Science. 6: 1890-1900. PMID 33274268 DOI: 10.1021/acscentsci.0c00988  0.75
2020 Moosavi SM, Jablonka KM, Smit B. The Role of Machine Learning in the Understanding and Design of Materials. Journal of the American Chemical Society. PMID 33170678 DOI: 10.1021/jacs.0c09105  0.708
2020 Maul J, Ongari D, Moosavi SM, Smit B, Erba A. Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate. The Journal of Physical Chemistry Letters. 8543-8548. PMID 32969662 DOI: 10.1021/acs.jpclett.0c02762  0.721
2020 Talirz L, Kumbhar S, Passaro E, Yakutovich AV, Granata V, Gargiulo F, Borelli M, Uhrin M, Huber SP, Zoupanos S, Adorf CS, Andersen CW, Schütt O, Pignedoli CA, Passerone D, ... ... Smit B, et al. Materials Cloud, a platform for open computational science. Scientific Data. 7: 299. PMID 32901046 DOI: 10.1038/S41597-020-00637-5  0.788
2020 Moosavi SM, Nandy A, Jablonka KM, Ongari D, Janet JP, Boyd PG, Lee Y, Smit B, Kulik HJ. Understanding the diversity of the metal-organic framework ecosystem. Nature Communications. 11: 4068. PMID 32792486 DOI: 10.1038/S41467-020-17755-8  0.789
2020 Jablonka KM, Ongari D, Moosavi SM, Smit B. Big-Data Science in Porous Materials: Materials Genomics and Machine Learning. Chemical Reviews. PMID 32520531 DOI: 10.1021/Acs.Chemrev.0C00004  0.745
2020 Deeg KS, Damasceno Borges D, Ongari D, Rampal N, Talirz L, Yakutovich AV, Huck JM, Smit B. In silico discovery of covalent organic frameworks for carbon capture. Acs Applied Materials & Interfaces. PMID 32212619 DOI: 10.1021/Acsami.0C01659  0.762
2020 Bauer G, Ongari D, Tiana D, Gäumann P, Rohrbach T, Pareras G, Tarik M, Smit B, Ranocchiari M. Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation. Nature Communications. 11: 1059. PMID 32103008 DOI: 10.1038/S41467-020-14828-6  0.371
2020 Moosavi SM, Xu H, Chen L, Cooper AI, Smit B. Geometric landscapes for material discovery within energy–structure–function maps Chemical Science. 11: 5423-5433. DOI: 10.1039/D0Sc00049C  0.338
2020 Ortega-Guerrero A, Fumanal M, Capano G, Tavernelli I, Smit B. Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based Metal-Organic Framework Chemistry of Materials. 32: 4194-4204. DOI: 10.1021/Acs.Chemmater.0C00356  0.303
2019 Vlaisavljevich B, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. Correction: CO induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 10: 8265-8272. PMID 32133123 DOI: 10.1039/C9Sc90137J  0.68
2019 Boyd PG, Chidambaram A, García-Díez E, Ireland CP, Daff TD, Bounds R, Gładysiak A, Schouwink P, Moosavi SM, Maroto-Valer MM, Reimer JA, Navarro JAR, Woo TK, Garcia S, Stylianou KC, ... Smit B, et al. Data-driven design of metal-organic frameworks for wet flue gas CO capture. Nature. 576: 253-256. PMID 31827290 DOI: 10.1038/S41586-019-1798-7  0.767
2019 Ongari D, Yakutovich AV, Talirz L, Smit B. Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks. Acs Central Science. 5: 1663-1675. PMID 31681834 DOI: 10.1021/Acscentsci.9B00619  0.786
2019 Xu J, Liu YM, Lipton AS, Ye J, Hoatson GL, Milner PJ, McDonald TM, Siegelman RL, Forse AC, Smit B, Long JR, Reimer JA. Amine Dynamics in Diamine-Appended Mg(dobpdc) Metal-Organic Frameworks. The Journal of Physical Chemistry Letters. PMID 31664830 DOI: 10.1021/Acs.Jpclett.9B02883  0.39
2019 Witman M, Wright B, Smit B. Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs. The Journal of Physical Chemistry Letters. PMID 31532681 DOI: 10.1021/Acs.Jpclett.9B02449  0.425
2019 Ongari D, Liu YM, Smit B. Can metal-organic frameworks be used for cannabis breathalyzers? Acs Applied Materials & Interfaces. PMID 31452365 DOI: 10.1021/Acsami.9B13357  0.41
2019 Jablonka KM, Ongari D, Smit B. Applicability of tail-corrections in the molecular simulations of porous materials. Journal of Chemical Theory and Computation. PMID 31442035 DOI: 10.1021/Acs.Jctc.9B00586  0.435
2019 Peng L, Yang S, Jawahery S, Moosavi SM, Huckaba AJ, Asgari M, Oveisi E, Nazeeruddin MK, Smit B, Queen WL. Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests. Journal of the American Chemical Society. PMID 31318207 DOI: 10.1021/Jacs.9B05967  0.746
2019 Jawahery S, Rampal N, Moosavi SM, Witman M, Smit B. Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds. Journal of Chemical Theory and Computation. PMID 31082258 DOI: 10.1021/Acs.Jctc.9B00135  0.746
2019 Anderson SL, Boyd PG, Gładysiak A, Nguyen TN, Palgrave RG, Kubicki D, Emsley L, Bradshaw D, Rosseinsky MJ, Smit B, Stylianou KC. Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor. Nature Communications. 10: 1612. PMID 30962436 DOI: 10.1038/S41467-019-09486-2  0.358
2019 Syzgantseva MA, Ireland CP, Ebrahim FM, Smit B, Syzgantseva OA. Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks. Journal of the American Chemical Society. PMID 30915844 DOI: 10.1021/Jacs.8B13667  0.327
2019 Mace AK, Barthel SD, Smit B. An automated multi-scale approach to predict self-diffusion from a potential energy field. Journal of Chemical Theory and Computation. PMID 30811190 DOI: 10.1021/Acs.Jctc.8B01255  0.344
2019 Moosavi SM, Chidambaram A, Talirz L, Haranczyk M, Stylianou KC, Smit B. Capturing chemical intuition in synthesis of metal-organic frameworks. Nature Communications. 10: 539. PMID 30710082 DOI: 10.1038/S41467-019-08483-9  0.787
2019 Jablonka KM, Ongari D, Moosavi SM, Smit B. Using collective knowledge to assign oxidation states Chemrxiv. DOI: 10.24435/Materialscloud:2019.0085/V1  0.303
2019 Witherspoon VJ, Mercado R, Braun E, Mace A, Bachman J, Long JR, Blümich B, Smit B, Reimer JA. Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks The Journal of Physical Chemistry C. 123: 12286-12295. DOI: 10.1021/Acs.Jpcc.9B01733  0.319
2018 Ongari D, Boyd PG, Kadioglu O, Mace AK, Keskin S, Smit B. Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials. Journal of Chemical Theory and Computation. PMID 30419163 DOI: 10.1021/Acs.Jctc.8B00669  0.352
2018 Witman M, Mahynski NA, Smit B. Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules. Journal of Chemical Theory and Computation. PMID 30296088 DOI: 10.1021/Acs.Jctc.8B00534  0.414
2018 Gładysiak A, Deeg KS, Dovgaliuk I, Chidambaram A, Ordiz K, Boyd PG, Moosavi SM, Ongari D, Navarro JAR, Smit B, Stylianou KC. A bi-porous metal-organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility. Acs Applied Materials & Interfaces. PMID 30247880 DOI: 10.1021/Acsami.8B13362  0.758
2018 Braun E, Lee Y, Moosavi SM, Barthel S, Mercado R, Baburin IA, Proserpio DM, Smit B. Generating carbon schwarzites via zeolite-templating. Proceedings of the National Academy of Sciences of the United States of America. PMID 30108146 DOI: 10.1073/Pnas.1805062115  0.794
2018 Braun E, Moosavi SM, Smit B. Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited. Journal of Chemical Theory and Computation. PMID 30075070 DOI: 10.1021/Acs.Jctc.8B00446  0.722
2018 Moosavi SM, Boyd PG, Sarkisov L, Smit B. Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids. Acs Central Science. 4: 832-839. PMID 30062111 DOI: 10.1021/Acscentsci.8B00157  0.748
2018 Lee Y, Barthel SD, Dlotko P, Moosavi SM, Hess K, Smit B. High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites. Journal of Chemical Theory and Computation. PMID 29986145 DOI: 10.1021/Acs.Jctc.8B00253  0.802
2018 Barthel S, Alexandrov EV, Proserpio DM, Smit B. Distinguishing Metal-Organic Frameworks. Crystal Growth & Design. 18: 1738-1747. PMID 29541002 DOI: 10.1021/Acs.Cgd.7B01663  0.301
2018 Witman M, Ling S, Boyd P, Barthel S, Haranczyk M, Slater B, Smit B. Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites. Acs Central Science. 4: 235-245. PMID 29532024 DOI: 10.1021/Acscentsci.7B00555  0.326
2018 Forse AC, Gonzalez MI, Siegelman RL, Witherspoon VJ, Jawahery S, Mercado R, Milner PJ, Martell JD, Smit B, Blümich B, Long JR, Reimer JA. Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc). Journal of the American Chemical Society. PMID 29300483 DOI: 10.1021/Jacs.7B09453  0.807
2018 Gładysiak A, Deeg KS, Dovgaliuk I, Ordiz KY, Moosavi S, Ongari D, Navarro JAR, Smit B, Stylianou KC. A bi-porous metal–organic framework with tuneable sorption performance facilitated by intrinsic flexibility Acta Crystallographica Section a Foundations and Advances. 74: e261-e261. DOI: 10.1107/S2053273318091246  0.317
2018 Mercado R, Fu R, Yakutovich AV, Talirz L, Haranczyk M, Smit B. In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications Chemistry of Materials. 30: 5069-5086. DOI: 10.1021/Acs.Chemmater.8B01425  0.768
2018 Valizadeh B, Nguyen TN, Smit B, Stylianou KC. Metal-Organic Framework Beads: Porous Metal-Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas-Sparged Column (Adv. Funct. Mater. 30/2018) Advanced Functional Materials. 28: 1870211. DOI: 10.1002/Adfm.201870211  0.307
2017 Park S, Kim B, Choi S, Boyd PG, Smit B, Kim J. Text Mining Metal-Organic Framework Papers. Journal of Chemical Information and Modeling. PMID 29227671 DOI: 10.1021/Acs.Jcim.7B00608  0.301
2017 Liu YM, Smit B. Predicting Product Distribution of Propene Dimerization in Nanoporous Materials. Acs Catalysis. 7: 3940-3948. PMID 28824819 DOI: 10.1021/Acscatal.7B00712  0.345
2017 Ongari D, Tiana D, Stoneburner SJ, Gagliardi L, Smit B. Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 15135-15144. PMID 28751926 DOI: 10.1021/Acs.Jpcc.7B02302  0.523
2017 Vitillo JG, Smit B, Gagliardi L. Introduction: Carbon Capture and Separation. Chemical Reviews. 117: 9521-9523. PMID 28743185 DOI: 10.1021/Acs.Chemrev.7B00403  0.452
2017 Ongari D, Boyd PG, Barthel S, Witman M, Haranczyk M, Smit B. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28636815 DOI: 10.1021/Acs.Langmuir.7B01682  0.335
2017 Lee Y, Barthel SD, Dłotko P, Moosavi SM, Hess K, Smit B. Quantifying similarity of pore-geometry in nanoporous materials. Nature Communications. 8: 15396. PMID 28534490 DOI: 10.1038/Ncomms15396  0.6
2017 Vlaisavljevich B, Huck JM, Hulvey Z, Lee K, Mason JA, Neaton JB, Long JR, Brown CM, Alfè D, Michaelides A, Smit B. Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal-Organic Frameworks. The Journal of Physical Chemistry. A. PMID 28436661 DOI: 10.1021/Acs.Jpca.7B00076  0.659
2017 Thornton AW, Simon CM, Kim J, Kwon O, Deeg KS, Konstas K, Pas SJ, Hill MR, Winkler DA, Haranczyk M, Smit B. Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage. Chemistry of Materials : a Publication of the American Chemical Society. 29: 2844-2854. PMID 28413259 DOI: 10.1021/Acs.Chemmater.6B04933  0.721
2017 Witman M, Ling S, Jawahery S, Boyd P, Haranczyk M, Slater B, Smit B. The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials. Journal of the American Chemical Society. PMID 28357850 DOI: 10.1021/Jacs.7B01688  0.443
2017 Witman M, Ling S, Gladysiak A, Stylianou KC, Smit B, Slater B, Haranczyk M. Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 1171-1181. PMID 28127415 DOI: 10.1021/Acs.Jpcc.6B10363  0.405
2017 Jawahery S, Simon CM, Braun E, Witman M, Tiana D, Vlaisavljevich B, Smit B. Adsorbate-induced lattice deformation in IRMOF-74 series. Nature Communications. 8: 13945. PMID 28067222 DOI: 10.1038/Ncomms13945  0.808
2017 Simon CM, Braun E, Carraro C, Smit B. Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties. Proceedings of the National Academy of Sciences of the United States of America. PMID 28049851 DOI: 10.1073/Pnas.1613874114  0.734
2017 Anderson SL, Gładysiak A, Boyd PG, Ireland CP, Miéville P, Tiana D, Vlaisavljevich B, Schouwink P, van Beek W, Gagnon KJ, Smit B, Stylianou KC. Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase Crystengcomm. 19: 3407-3413. DOI: 10.1039/C7Ce00589J  0.646
2017 Boyd PG, Lee Y, Smit B. Computational development of the nanoporous materials genome Nature Reviews Materials. 2. DOI: 10.1038/Natrevmats.2017.37  0.553
2017 Xu J, Blaakmeer ESM, Lipton AS, McDonald TM, Liu YM, Smit B, Long JR, Kentgens APM, Reimer JA. Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy The Journal of Physical Chemistry C. 121: 19938-19945. DOI: 10.1021/Acs.Jpcc.7B07809  0.314
2017 Witherspoon VJ, Yu LM, Jawahery S, Braun E, Moosavi SM, Schnell SK, Smit B, Reimer JA. Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations The Journal of Physical Chemistry C. 121: 15456-15462. DOI: 10.1021/Acs.Jpcc.7B03181  0.332
2017 Janda A, Vlaisavljevich B, Smit B, Lin L, Bell AT. Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature The Journal of Physical Chemistry C. 121: 1618-1638. DOI: 10.1021/Acs.Jpcc.6B09703  0.705
2017 Thornton AW, Simon CM, Kim J, Kwon O, Deeg KS, Konstas K, Pas SJ, Hill MR, Winkler DA, Haranczyk M, Smit B. Correction to Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage Chemistry of Materials. 29: 10243-10243. DOI: 10.1021/Acs.Chemmater.7B04559  0.672
2016 Witman M, Ling S, Anderson S, Tong L, Stylianou KC, Slater B, Smit B, Haranczyk M. design and screening of hypothetical MOF-74 analogs and their experimental synthesis. Chemical Science. 7: 6263-6272. PMID 30034767 DOI: 10.1039/C6Sc01477A  0.394
2016 Boyd PG, Moosavi SM, Witman M, Smit B. On the Force Field Prediction of Materials Properties in Metal Organic Frameworks. The Journal of Physical Chemistry Letters. PMID 28008758 DOI: 10.1021/Acs.Jpclett.6B02532  0.741
2016 Taddei M, Tiana D, Casati N, van Bokhoven JA, Smit B, Ranocchiari M. Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 27990514 DOI: 10.1039/C6Cp07801J  0.337
2016 Banerjee D, Simon CM, Plonka AM, Motkuri RK, Liu J, Chen X, Smit B, Parise JB, Haranczyk M, Thallapally PK. Metal-organic framework with optimally selective xenon adsorption and separation. Nature Communications. 7: ncomms11831. PMID 27291101 DOI: 10.1038/Ncomms11831  0.726
2016 Mann GW, Lee K, Cococcioni M, Smit B, Neaton JB. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. The Journal of Chemical Physics. 144: 174104. PMID 27155622 DOI: 10.1063/1.4947240  0.331
2016 Katira S, Mandadapu KK, Vaikuntanathan S, Smit B, Chandler D. Pre-transition effects mediate forces of assembly between transmembrane proteins. Elife. 5. PMID 26910009 DOI: 10.7554/Elife.13150  0.703
2016 Janda A, Vlaisavljevich B, Lin LC, Smit B, Bell AT. Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butane. Journal of the American Chemical Society. PMID 26909765 DOI: 10.1021/Jacs.5B11355  0.704
2016 Katira S, Mandadapu KK, Vaikuntanathan S, Smit B, Chandler D. Author response: Pre-transition effects mediate forces of assembly between transmembrane proteins Elife. DOI: 10.7554/Elife.13150.016  0.68
2016 Mercado R, Vlaisavljevich B, Lin LC, Lee K, Lee Y, Mason JA, Xiao DJ, Gonzalez MI, Kapelewski MT, Neaton JB, Smit B. Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks Journal of Physical Chemistry C. 120: 12590-12604. DOI: 10.1021/Acs.Jpcc.6B03393  0.784
2016 Simon CM, Smit B, Haranczyk M. PyIAST: Ideal adsorbed solution theory (IAST) Python package Computer Physics Communications. 200: 364-380. DOI: 10.1016/J.Cpc.2015.11.016  0.716
2016 Katira S, Mandadapu KK, Vaikuntanathan S, Smit B, Chandler D. Pre-Transition Effects Mediate Forces of Assembly between Transmembrane Proteins: The Orderphobic Effect Biophysical Journal. 110: 567a. DOI: 10.1016/J.Bpj.2015.11.3037  0.704
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks. Chemical Science. 6: 5177-5185. PMID 28717499 DOI: 10.1039/C5Sc01828E  0.746
2015 Smit B. Screening Materials Relevant for Energy Technologies. Chimia. 69: 248-52. PMID 26507342 DOI: 10.2533/Chimia.2015.248  0.31
2015 Braun E, Chen JJ, Schnell SK, Lin LC, Reimer JA, Smit B. Nanoporous Materials Can Tune the Critical Point of a Pure Substance. Angewandte Chemie (International Ed. in English). PMID 26419318 DOI: 10.1002/Anie.201506865  0.585
2015 Xiang Z, Mercado R, Huck JM, Wang H, Guo Z, Wang W, Cao D, Haranczyk M, Smit B. Systematic tuning and multi-functionalization of covalent organic polymers for enhanced carbon capture. Journal of the American Chemical Society. PMID 26412410 DOI: 10.1021/Jacs.5B06266  0.802
2015 Hulvey Z, Vlaisavljevich B, Mason JA, Tsivion E, Dougherty TP, Bloch ED, Head-Gordon M, Smit B, Long JR, Brown CM. Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2. Journal of the American Chemical Society. PMID 26263038 DOI: 10.1021/Jacs.5B06657  0.68
2015 Lee JS, Vlaisavljevich B, Britt DK, Brown CM, Haranczyk M, Neaton JB, Smit B, Long JR, Queen WL. Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory. Advanced Materials (Deerfield Beach, Fla.). PMID 26033176 DOI: 10.1002/Adma.201500966  0.693
2015 McDonald TM, Mason JA, Kong X, Bloch ED, Gygi D, Dani A, Crocellà V, Giordanino F, Odoh SO, Drisdell WS, Vlaisavljevich B, Dzubak AL, Poloni R, Schnell SK, Planas N, ... ... Smit B, et al. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 519: 303-8. PMID 25762144 DOI: 10.1038/Nature14327  0.735
2015 Lee CK, Pao CW, Smit B. PSII-LHCII supercomplex organizations in photosynthetic membrane by coarse-grained simulation. The Journal of Physical Chemistry. B. 119: 3999-4008. PMID 25679518 DOI: 10.1021/Jp511277C  0.318
2015 Feng D, Wang K, Wei Z, Chen YP, Simon CM, Arvapally RK, Martin RL, Bosch M, Liu TF, Fordham S, Yuan D, Omary MA, Haranczyk M, Smit B, Zhou HC. Corrigendum: Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks. Nature Communications. 6: 6106. PMID 25652154 DOI: 10.1038/Ncomms7106  0.69
2015 Vlaisavljevich B, Odoh SO, Schnell SK, Dzubak AL, Lee K, Planas N, Neaton JB, Gagliardi L, Smit B. CO2 induced phase transitions in diamine-appended metal-organic frameworks Chemical Science. 6: 5177-5185. DOI: 10.1039/c5sc01828e  0.669
2015 Joos L, Lejaeghere K, Huck JM, Van Speybroeck V, Smit B. Carbon capture turned upside down: High-temperature adsorption & low-temperature desorption (HALD) Energy and Environmental Science. 8: 2480-2491. DOI: 10.1039/C5Ee01690H  0.387
2015 Simon CM, Kim J, Gomez-Gualdron DA, Camp JS, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Sholl DS, Snurr RQ, Smit B. The materials genome in action: Identifying the performance limits for methane storage Energy and Environmental Science. 8: 1190-1199. DOI: 10.1039/C4Ee03515A  0.8
2015 Bao Y, Martin RL, Simon CM, Haranczyk M, Smit B, Deem MW. In silico discovery of high deliverable capacity metal-organic frameworks Journal of Physical Chemistry C. 119: 186-195. DOI: 10.1021/Jp5123486  0.788
2015 Lee K, Howe JD, Lin LC, Smit B, Neaton JB. Small-molecule adsorption in open-site metal-organic frameworks: A systematic density functional theory study for rational design Chemistry of Materials. 27: 668-678. DOI: 10.1021/Cm502760Q  0.535
2015 Janda A, Vlaisavljevich B, Lin LC, Mallikarjun Sharada S, Smit B, Head-Gordon M, Bell AT. Adsorption thermodynamics and intrinsic activation parameters for monomolecular cracking of n-alkanes on brønsted acid sites in zeolites Journal of Physical Chemistry C. 119: 10427-10438. DOI: 10.1021/Acs.Jpcc.5B01715  0.711
2015 Simon CM, Mercado R, Schnell SK, Smit B, Haranczyk M. What Are the Best Materials to Separate a Xenon/Krypton Mixture? Chemistry of Materials. 27: 4459-4475. DOI: 10.1021/Acs.Chemmater.5B01475  0.738
2015 Gómez-Gualdrón DA, Simon CM, Lassman W, Chen D, Martin RL, Haranczyk M, Farha OK, Smit B, Snurr RQ. Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials Chemical Engineering Science. DOI: 10.1016/J.Ces.2016.02.030  0.785
2015 Katira S, Smit B. The Molecular Mechanism of Monolayer Scission Biophysical Journal. 108: 405a. DOI: 10.1016/J.Bpj.2014.11.2223  0.339
2015 Katira S, Mandadapu KK, Vaikuntanathan S, Smit B, Chandler D. A Fundamental Force Governing Protein Self-Assembly in Membranes Biophysical Journal. 108: 241a. DOI: 10.1016/J.Bpj.2014.11.1332  0.713
2015 Mandadapu KK, Katira S, Vaikuntanathan S, Smit B, Chandler D. A Fundamental Force that Regulates Nano-Clustering of Proteins in Biological Membranes Biophysical Journal. 108: 18a. DOI: 10.1016/J.Bpj.2014.11.122  0.715
2015 Peng X, Lin LC, Sun W, Smit B. Water adsorption in metal-organic frameworks with open-metal sites Aiche Journal. 61: 677-687. DOI: 10.1002/Aic.14707  0.53
2014 Lin LC, Lee K, Gagliardi L, Neaton JB, Smit B. Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks. Journal of Chemical Theory and Computation. 10: 1477-88. PMID 26580364 DOI: 10.1021/Ct500094W  0.654
2014 Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. The Journal of Physical Chemistry Letters. 5: 861-5. PMID 26274079 DOI: 10.1021/Jz500202X  0.34
2014 Feng D, Wang K, Wei Z, Chen YP, Simon CM, Arvapally RK, Martin RL, Bosch M, Liu TF, Fordham S, Yuan D, Omary MA, Haranczyk M, Smit B, Zhou HC. Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks. Nature Communications. 5: 5723. PMID 25474702 DOI: 10.1038/Ncomms6723  0.711
2014 Yan F, Lartey M, Jariwala K, Bowser S, Damodaran K, Albenze E, Luebke DR, Nulwala HB, Smit B, Haranczyk M. Toward a Materials Genome Approach for ionic liquids: synthesis guided by ab initio property maps. The Journal of Physical Chemistry. B. 118: 13609-20. PMID 25356930 DOI: 10.1021/Jp506972W  0.336
2014 Liu H, Liu B, Lin LC, Chen G, Wu Y, Wang J, Gao X, Lv Y, Pan Y, Zhang X, Zhang X, Yang L, Sun C, Smit B, Wang W. A hybrid absorption-adsorption method to efficiently capture carbon. Nature Communications. 5: 5147. PMID 25296559 DOI: 10.1038/Ncomms6147  0.529
2014 Bloch ED, Hudson MR, Mason JA, Chavan S, Crocellà V, Howe JD, Lee K, Dzubak AL, Queen WL, Zadrozny JM, Geier SJ, Lin LC, Gagliardi L, Smit B, Neaton JB, et al. Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations. Journal of the American Chemical Society. 136: 10752-61. PMID 24999916 DOI: 10.1021/Ja505318P  0.63
2014 Maximoff SN, Smit B. Redox chemistry and metal-insulator transitions intertwined in a nano-porous material. Nature Communications. 5: 4032. PMID 24905702 DOI: 10.1038/Ncomms5032  0.347
2014 Martin RL, Simon CM, Smit B, Haranczyk M. In silico design of porous polymer networks: high-throughput screening for methane storage materials. Journal of the American Chemical Society. 136: 5006-22. PMID 24611543 DOI: 10.1021/Ja4123939  0.737
2014 Sarkisov L, Martin RL, Haranczyk M, Smit B. On the flexibility of metal-organic frameworks. Journal of the American Chemical Society. 136: 2228-31. PMID 24460112 DOI: 10.1021/Ja411673B  0.377
2014 Simon CM, Kim J, Lin LC, Martin RL, Haranczyk M, Smit B. Optimizing nanoporous materials for gas storage. Physical Chemistry Chemical Physics : Pccp. 16: 5499-513. PMID 24394864 DOI: 10.1039/C3Cp55039G  0.779
2014 Lee K, Isley WC, Dzubak AL, Verma P, Stoneburner SJ, Lin LC, Howe JD, Bloch ED, Reed DA, Hudson MR, Brown CM, Long JR, Neaton JB, Smit B, Cramer CJ, et al. Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄. Journal of the American Chemical Society. 136: 698-704. PMID 24313689 DOI: 10.1021/Ja4102979  0.673
2014 Rangamani P, Benjamini A, Agrawal A, Smit B, Steigmann DJ, Oster G. Small scale membrane mechanics. Biomechanics and Modeling in Mechanobiology. 13: 697-711. PMID 24081650 DOI: 10.1007/S10237-013-0528-6  0.778
2014 Queen WL, Hudson MR, Bloch ED, Mason JA, Gonzalez MI, Lee JS, Gygi D, Howe JD, Lee K, Darwish TA, James M, Peterson VK, Teat SJ, Smit B, Neaton JB, et al. Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn) Chemical Science. 5: 4569-4581. DOI: 10.1039/C4Sc02064B  0.38
2014 Huck JM, Lin LC, Berger AH, Shahrak MN, Martin RL, Bhown AS, Haranczyk M, Reuter K, Smit B. Evaluating different classes of porous materials for carbon capture Energy and Environmental Science. 7: 4132-4146. DOI: 10.1039/C4Ee02636E  0.572
2014 Martin RL, Simon CM, Medasani B, Britt DK, Smit B, Haranczyk M. In silico design of three-dimensional porous covalent organic frameworks via known synthesis routes and commercially available species Journal of Physical Chemistry C. 118: 23790-23802. DOI: 10.1021/Jp507152J  0.722
2014 Borycz J, Lin LC, Bloch ED, Kim J, Dzubak AL, Maurice R, Semrouni D, Lee K, Smit B, Gagliardi L. CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations Journal of Physical Chemistry C. 118: 12230-12240. DOI: 10.1021/Jp500313J  0.647
2014 Kim J, Lin LC, Lee K, Neaton JB, Smit B. Efficient determination of accurate force fields for porous materials using ab initio total energy calculations Journal of Physical Chemistry C. 118: 2693-2701. DOI: 10.1021/Jp412368M  0.574
2014 Lin LC, Lee K, Gagliardi L, Neaton JB, Smit B. Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks Journal of Chemical Theory and Computation. 10: 1477-1488. DOI: 10.1021/ct500094w  0.594
2014 Katira S, Smit B. A Molecular View of Lipid Droplet Formation Biophysical Journal. 106: 524a. DOI: 10.1016/J.Bpj.2013.11.2927  0.302
2014 Katira S, Rangamani P, Oster G, Smit B. Molecular Origins of the Ripple Phase Biophysical Journal. 106: 221a-222a. DOI: 10.1016/J.Bpj.2013.11.1297  0.31
2014 Sun W, Lin LC, Peng X, Smit B. Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases Aiche Journal. 60: 2314-2323. DOI: 10.1002/Aic.14467  0.461
2013 Joos L, Swisher JA, Smit B. Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 15936-42. PMID 24313865 DOI: 10.1021/La403824G  0.779
2013 Drisdell WS, Poloni R, McDonald TM, Long JR, Smit B, Neaton JB, Prendergast D, Kortright JB. Probing adsorption interactions in metal-organic frameworks using X-ray spectroscopy. Journal of the American Chemical Society. 135: 18183-90. PMID 24224556 DOI: 10.1021/Ja408972F  0.369
2013 Haranczyk M, Lin LC, Lee K, Martin RL, Neaton JB, Smit B. Methane storage capabilities of diamond analogues. Physical Chemistry Chemical Physics : Pccp. 15: 20937-42. PMID 24202112 DOI: 10.1039/C3Cp53814A  0.566
2013 Kong X, Deng H, Yan F, Kim J, Swisher JA, Smit B, Yaghi OM, Reimer JA. Mapping of functional groups in metal-organic frameworks. Science (New York, N.Y.). 341: 882-5. PMID 23887875 DOI: 10.1126/Science.1238339  0.776
2013 Kim J, Abouelnasr M, Lin LC, Smit B. Large-scale screening of zeolite structures for CO2 membrane separations. Journal of the American Chemical Society. 135: 7545-52. PMID 23654217 DOI: 10.1021/Ja400267G  0.805
2013 Planas N, Dzubak AL, Poloni R, Lin LC, McManus A, McDonald TM, Neaton JB, Long JR, Smit B, Gagliardi L. The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework. Journal of the American Chemical Society. 135: 7402-5. PMID 23627764 DOI: 10.1021/Ja4004766  0.654
2013 Kim J, Maiti A, Lin LC, Stolaroff JK, Smit B, Aines RD. New materials for methane capture from dilute and medium-concentration sources. Nature Communications. 4: 1694. PMID 23591861 DOI: 10.1038/Ncomms2697  0.531
2013 Lin LC, Kim J, Kong X, Scott E, McDonald TM, Long JR, Reimer JA, Smit B. Understanding CO2 dynamics in metal-organic frameworks with open metal sites. Angewandte Chemie (International Ed. in English). 52: 4410-3. PMID 23554332 DOI: 10.1002/anie.201300446  0.516
2013 Yan F, Lartey M, Damodaran K, Albenze E, Thompson RL, Kim J, Haranczyk M, Nulwala HB, Luebke DR, Smit B. Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort. Physical Chemistry Chemical Physics : Pccp. 15: 3264-72. PMID 23348234 DOI: 10.1039/C3Cp43923B  0.351
2013 Benjamini A, Smit B. Lipid mediated packing of transmembrane helices-a dissipative particle dynamics study Soft Matter. 9: 2673-2683. DOI: 10.1039/C2Sm27165F  0.778
2013 Martin RL, Shahrak MN, Swisher JA, Simon CM, Sculley JP, Zhou HC, Smit B, Haranczyk M. Modeling methane adsorption in interpenetrating porous polymer networks Journal of Physical Chemistry C. 117: 20037-20042. DOI: 10.1021/Jp406918D  0.814
2013 Martin RL, Lin LC, Jariwala K, Smit B, Haranczyk M. Mail-order metal-organic frameworks (MOFs): Designing isoreticular MOF-5 analogues comprising commercially available organic molecules Journal of Physical Chemistry C. 117: 12159-12167. DOI: 10.1021/Jp401920Y  0.562
2013 Ghysels A, Vanduyfhuys L, Vandichel M, Waroquier M, Van Speybroeck V, Smit B. On the thermodynamics of framework breathing: A free energy model for gas adsorption in MIL-53 Journal of Physical Chemistry C. 117: 11540-11554. DOI: 10.1021/Jp311601Q  0.393
2013 Lin L, Kim J, Kong X, Scott E, McDonald TM, Long JR, Reimer JA, Smit B. Inside Back Cover: Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites (Angew. Chem. Int. Ed. 16/2013) Angewandte Chemie International Edition. 52: 4493-4493. DOI: 10.1002/Anie.201302125  0.499
2013 Lin L, Kim J, Kong X, Scott E, McDonald TM, Long JR, Reimer JA, Smit B. Innenrücktitelbild: Understanding CO2Dynamics in Metal-Organic Frameworks with Open Metal Sites (Angew. Chem. 16/2013) Angewandte Chemie. 125: 4589-4589. DOI: 10.1002/Ange.201302125  0.498
2013 Swisher JA, Lin LC, Kim J, Smit B. Evaluating mixture adsorption models using molecular simulation Aiche Journal. 59: 3054-3064. DOI: 10.1002/Aic.14058  0.808
2012 Rodgers JM, Smit B. On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension. Journal of Chemical Theory and Computation. 8: 404-17. PMID 26596592 DOI: 10.1021/Ct2007204  0.332
2012 Kim J, Martin RL, Rübel O, Haranczyk M, Smit B. High-Throughput Characterization of Porous Materials Using Graphics Processing Units. Journal of Chemical Theory and Computation. 8: 1684-93. PMID 26593662 DOI: 10.1021/Ct200787V  0.398
2012 Kim J, Smit B. Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials. Journal of Chemical Theory and Computation. 8: 2336-43. PMID 26588966 DOI: 10.1021/Ct3003699  0.393
2012 Kim J, Lin LC, Swisher JA, Haranczyk M, Smit B. Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture. Journal of the American Chemical Society. 134: 18940-3. PMID 23137005 DOI: 10.1021/Ja309818U  0.805
2012 Dzubak AL, Lin LC, Kim J, Swisher JA, Poloni R, Maximoff SN, Smit B, Gagliardi L. Ab initio carbon capture in open-site metal-organic frameworks. Nature Chemistry. 4: 810-6. PMID 23000994 DOI: 10.1038/Nchem.1432  0.814
2012 Benjamini A, Smit B. Robust driving forces for transmembrane helix packing. Biophysical Journal. 103: 1227-35. PMID 22995495 DOI: 10.1016/J.Bpj.2012.08.035  0.785
2012 Martin RL, Willems TF, Lin LC, Kim J, Swisher JA, Smit B, Haranczyk M. Similarity-driven discovery of zeolite materials for adsorption-based separations. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3595-7. PMID 22915542 DOI: 10.1002/Cphc.201200554  0.815
2012 Kim J, Lin LC, Martin RL, Swisher JA, Haranczyk M, Smit B. Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 11914-9. PMID 22784373 DOI: 10.1021/La302230Z  0.819
2012 Abouelnasr MK, Smit B. Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases. Physical Chemistry Chemical Physics : Pccp. 14: 11600-9. PMID 22678457 DOI: 10.1039/C2Cp41147D  0.786
2012 Lin LC, Berger AH, Martin RL, Kim J, Swisher JA, Jariwala K, Rycroft CH, Bhown AS, Deem MW, Haranczyk M, Smit B. In silico screening of carbon-capture materials. Nature Materials. 11: 633-41. PMID 22635045 DOI: 10.1038/Nmat3336  0.786
2012 Poloni R, Smit B, Neaton JB. CO2 capture by metal-organic frameworks with van der Waals density functionals. The Journal of Physical Chemistry. A. 116: 4957-64. PMID 22519821 DOI: 10.1021/Jp302190V  0.403
2012 Poloni R, Smit B, Neaton JB. Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. Journal of the American Chemical Society. 134: 6714-9. PMID 22463719 DOI: 10.1021/Ja2118943  0.321
2012 Rodgers JM, Sørensen J, de Meyer FJ, Schiøtt B, Smit B. Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry. The Journal of Physical Chemistry. B. 116: 1551-69. PMID 22276963 DOI: 10.1021/Jp207837V  0.769
2012 Martin RL, Smit B, Haranczyk M. Addressing challenges of identifying geometrically diverse sets of crystalline porous materials. Journal of Chemical Information and Modeling. 52: 308-18. PMID 22098053 DOI: 10.1021/Ci200386X  0.369
2012 Tranca DC, Hansen N, Swisher JA, Smit B, Keil FJ. Combined density functional theory and Monte Carlo analysis of monomolecular cracking of light alkanes over H-ZSM-5 Journal of Physical Chemistry C. 116: 23408-23417. DOI: 10.1021/Jp307558U  0.78
2012 Zimmermann NER, Smit B, Keil FJ. Predicting local transport coefficients at solid-gas interfaces Journal of Physical Chemistry C. 116: 18878-18883. DOI: 10.1021/Jp3059855  0.336
2012 Benjamini A, Smit B. Lipid Mediated Packing of Transmembrane Helices Biophysical Journal. 102: 232a. DOI: 10.1016/J.Bpj.2011.11.1274  0.782
2012 Martin RL, Willems TF, Lin L, Kim J, Swisher JA, Smit B, Haranczyk M. Cover Picture: Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations (ChemPhysChem 16/2012) Chemphyschem. 13: 3561-3561. DOI: 10.1002/Cphc.201290074  0.813
2011 Bloch ED, Murray LJ, Queen WL, Chavan S, Maximoff SN, Bigi JP, Krishna R, Peterson VK, Grandjean F, Long GJ, Smit B, Bordiga S, Brown CM, Long JR. Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites. Journal of the American Chemical Society. 133: 14814-22. PMID 21830751 DOI: 10.1021/Ja205976V  0.45
2011 Herm ZR, Swisher JA, Smit B, Krishna R, Long JR. Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. Journal of the American Chemical Society. 133: 5664-7. PMID 21438585 DOI: 10.1021/Ja111411Q  0.795
2011 Zimmermann NER, Haranczyk M, Sharma M, Liu B, Smit B, Keil FJ. Adsorption and diffusion in zeolites: The pitfall of isotypic crystal structures Molecular Simulation. 37: 986-989. DOI: 10.1080/08927022.2011.562502  0.333
2011 Rodgers JM, Sorensen J, de Meyer FJ, Schiott B, Smit B. Understanding the Phase Changes of Coarse-Grained Model Bilayers Through Computational Calorimetry Biophysical Journal. 100: 332a-333a. DOI: 10.1016/J.Bpj.2010.12.2018  0.305
2011 Herm Z, Swisher JA, Smit B, Krishna R, Long JR. Effects of metal-organic framework properties on CO2/H2 separation performance for pre-combustion CO2 capture via pressure swing adsorption Acs National Meeting Book of Abstracts.  0.763
2010 de Meyer FJ, Rodgers JM, Willems TF, Smit B. Molecular simulation of the effect of cholesterol on lipid-mediated protein-protein interactions. Biophysical Journal. 99: 3629-38. PMID 21112287 DOI: 10.1016/J.Bpj.2010.09.030  0.751
2010 de Meyer FJ, Benjamini A, Rodgers JM, Misteli Y, Smit B. Molecular simulation of the DMPC-cholesterol phase diagram. The Journal of Physical Chemistry. B. 114: 10451-61. PMID 20662483 DOI: 10.1021/Jp103903S  0.79
2010 D'Alessandro DM, Smit B, Long JR. Carbon dioxide capture: prospects for new materials. Angewandte Chemie (International Ed. in English). 49: 6058-82. PMID 20652916 DOI: 10.1002/Anie.201000431  0.353
2010 Lan J, Cao D, Wang W, Smit B. Doping of alkali, alkaline-earth, and transition metals in covalent-organic frameworks for enhancing CO2 capture by first-principles calculations and molecular simulations. Acs Nano. 4: 4225-37. PMID 20568707 DOI: 10.1021/Nn100962R  0.347
2010 Liu Z, Chen T, Bell A, Smit B. Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride. The Journal of Physical Chemistry. B. 114: 4572-82. PMID 20235515 DOI: 10.1021/Jp911337F  0.318
2010 Yiannourakou M, Marsella L, de Meyer F, Smit B. Towards an understanding of membrane-mediated protein-protein interactions. Faraday Discussions. 144: 359-67; discussion 4. PMID 20158038 DOI: 10.1039/B902190F  0.766
2010 Rodgers JM, Webb M, Smit B. Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule. The Journal of Chemical Physics. 132: 064107. PMID 20151733 DOI: 10.1063/1.3314289  0.628
2010 Karaborni S, Esselink K, Hilbers PA, Smit B, Karthauser J, van Os NM, Zana R. Simulating the self-assembly of gemini (dimeric) surfactants. Science (New York, N.Y.). 266: 254-6. PMID 17771445 DOI: 10.1126/Science.266.5183.254  0.334
2010 Zimmermann NER, Smit B, Keil FJ. On the effects of the external surface on the equilibrium transport in zeolite crystals Journal of Physical Chemistry C. 114: 300-310. DOI: 10.1021/Jp904267A  0.319
2010 Liu B, Smit B. Molecular simulation studies of separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs Journal of Physical Chemistry C. 114: 8515-8522. DOI: 10.1021/Jp101531M  0.358
2010 Swisher JA, Hansen N, Maesen T, Keil FJ, Smit B, Bell AT. Theoretical simulation of n-Alkane cracking on zeolites Journal of Physical Chemistry C. 114: 10229-10239. DOI: 10.1021/Jp101262Y  0.749
2010 D'Alessandro D, Smit B, Long J. Abscheidung von Kohlendioxid: Perspektiven für neue Materialien Angewandte Chemie. 122: 6194-6219. DOI: 10.1002/Ange.201000431  0.307
2009 de Meyer F, Smit B. Comment on "Cluster formation of transmembrane proteins due to hydrophobic mismatching". Physical Review Letters. 102: 219801; author reply. PMID 19519144 DOI: 10.1103/Physrevlett.102.219801  0.74
2009 Cao D, Lan J, Wang W, Smit B. Lithium-doped 3D covalent organic frameworks: high-capacity hydrogen storage materials. Angewandte Chemie (International Ed. in English). 48: 4730-3. PMID 19466727 DOI: 10.1002/Anie.200900960  0.339
2009 Liu B, Smit B. Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 5918-26. PMID 19382791 DOI: 10.1021/La900823D  0.431
2009 de Meyer F, Smit B. Effect of cholesterol on the structure of a phospholipid bilayer. Proceedings of the National Academy of Sciences of the United States of America. 106: 3654-8. PMID 19225105 DOI: 10.1073/Pnas.0809959106  0.763
2009 Castillo JM, Dubbeldam D, Vlugt TJH, Smit B, Calero S. Evaluation of various water models for simulation of adsorption in hydrophobic zeolites Molecular Simulation. 35: 1067-1076. DOI: 10.1080/08927020902865923  0.77
2009 Vlugt TJH, Malek K, Smit B. Molecular Simulation Techniques Using Classical Force Fields Computational Methods in Catalysis and Materials Science: An Introduction For Scientists and Engineers. 121-149. DOI: 10.1002/9783527625482.ch7  0.463
2009 Malek K, Vlugt TJH, Smit B. Adsorption and Diffusion in Porous Systems Computational Methods in Catalysis and Materials Science: An Introduction For Scientists and Engineers. 295-320. DOI: 10.1002/9783527625482.ch14  0.498
2008 Smit B, Maesen TL. Molecular simulations of zeolites: adsorption, diffusion, and shape selectivity. Chemical Reviews. 108: 4125-84. PMID 18817356 DOI: 10.1021/Cr8002642  0.312
2008 Liu B, Yang Q, Xue C, Zhong C, Smit B. Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. 10: 3244-9. PMID 18500401 DOI: 10.1039/B801494A  0.34
2008 de Meyer FJ, Venturoli M, Smit B. Molecular simulations of lipid-mediated protein-protein interactions. Biophysical Journal. 95: 1851-65. PMID 18487292 DOI: 10.1529/Biophysj.107.124164  0.76
2008 Smit B, Maesen TL. Towards a molecular understanding of shape selectivity. Nature. 451: 671-8. PMID 18256663 DOI: 10.1038/Nature06552  0.323
2008 Liu B, Yang Q, Xue C, Zhong C, Chen B, Smit B. Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study Journal of Physical Chemistry C. 112: 9854-9860. DOI: 10.1021/Jp802343N  0.423
2008 Liu B, Smit B, Rey F, Valencia S, Calero S. A new united atom force field for adsorption of alkenes in zeolites Journal of Physical Chemistry C. 112: 2492-2498. DOI: 10.1021/Jp075809D  0.604
2008 Maesen TLM, Krishna R, van Baten JM, Smit B, Calero S, Castillo Sanchez JM. Shape-selective n-alkane hydroconversion at exterior zeolite surfaces Journal of Catalysis. 256: 95-107. DOI: 10.1016/J.Jcat.2008.03.004  0.638
2007 Jakobtorweihen S, Lowe CP, Keil FJ, Smit B. Diffusion of chain molecules and mixtures in carbon nanotubes: the effect of host lattice flexibility and theory of diffusion in the Knudsen regime. The Journal of Chemical Physics. 127: 024904. PMID 17640148 DOI: 10.1063/1.2753477  0.355
2007 García-Pérez E, Dubbeldam D, Liu B, Smit B, Calero S. A computational method to characterize framework aluminum in aluminosilicates. Angewandte Chemie (International Ed. in English). 46: 276-8. PMID 17096443 DOI: 10.1002/Anie.200603136  0.664
2007 Jakobtorweihen S, Lowe CP, Keil FJ, Smit B. A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: loading dependence of self-diffusion in carbon nanotubes. The Journal of Chemical Physics. 124: 154706. PMID 16674250 DOI: 10.1063/1.2185619  0.352
2007 Yiannourakou M, Marsella L, De Meyer F, Smit B. Clustering of proteins embedded in lipid bilayers: A Monte Carlo study Aip Conference Proceedings. 963: 448-451. DOI: 10.1063/1.2836108  0.734
2007 Zimmermann NER, Jakobtorweihen S, Beerdsen E, Smit B, Keil FJ. In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems The Journal of Physical Chemistry C. 111: 17370-17381. DOI: 10.1021/Jp0746446  0.358
2007 Liu B, García-Pérez E, Dubbeldam D, Smit B, Calero S. Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study Journal of Physical Chemistry C. 111: 10419-10426. DOI: 10.1021/Jp0683521  0.72
2007 Smit B. Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves Studies in Surface Science and Catalysis. 170: 121-129. DOI: 10.1016/S0167-2991(07)80830-5  0.388
2006 Beerdsen E, Dubbeldam D, Smit B. Loading dependence of the diffusion coefficient of methane in nanoporous materials. The Journal of Physical Chemistry. B. 110: 22754-72. PMID 17092026 DOI: 10.1021/Jp0641278  0.585
2006 Liu B, Smit B, Calero S. Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites. The Journal of Physical Chemistry. B. 110: 20166-71. PMID 17034191 DOI: 10.1021/Jp064413J  0.588
2006 Jakobtorweihen S, Keil FJ, Smit B. Temperature and size effects on diffusion in carbon nanotubes. The Journal of Physical Chemistry. B. 110: 16332-6. PMID 16913760 DOI: 10.1021/Jp063424+  0.315
2006 Liu B, Smit B. Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field. Physical Chemistry Chemical Physics : Pccp. 8: 1852-7. PMID 16633672 DOI: 10.1039/B517774J  0.372
2006 Calero S, Lobato MD, García-Pérez E, Mejías JA, Lago S, Vlugt TJ, Maesen TL, Smit B, Dubbeldam D. A coarse-graining approach for the proton complex in protonated aluminosilicates. The Journal of Physical Chemistry. B. 110: 5838-41. PMID 16553387 DOI: 10.1021/Jp060174O  0.751
2006 Dubbeldam D, Beerdsen E, Calero S, Smit B. Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials. The Journal of Physical Chemistry. B. 110: 3164-72. PMID 16494324 DOI: 10.1021/Jp0542470  0.687
2006 Beerdsen E, Dubbeldam D, Smit B. Understanding diffusion in nanoporous materials. Physical Review Letters. 96: 044501. PMID 16486827 DOI: 10.1103/Physrevlett.96.044501  0.598
2006 Tambach TJ, Bolhuis PG, Hensen EJ, Smit B. Hysteresis in clay swelling induced by hydrogen bonding: accurate prediction of swelling states. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 1223-34. PMID 16430287 DOI: 10.1021/La051367Q  0.572
2006 Tambach TJ, Bolhuis PG, Hensen EJM, Smit B. Hysteresis in clay swelling induced by hydrogen bonding: Accurate prediction of swelling states Langmuir. 22: 1223-1234. DOI: 10.1021/la051367q  0.462
2006 VENTUROLI M, MADDALENASPEROTTO M, KRANENBURG M, SMIT B. Mesoscopic models of biological membranes Physics Reports. 437: 1-54. DOI: 10.1016/J.Physrep.2006.07.006  0.333
2006 Maesen TLM, Beerdsen E, Calero S, Dubbeldam D, Smit B. Understanding cage effects in the n-alkane conversion on zeolites Journal of Catalysis. 237: 278-290. DOI: 10.1016/J.Jcat.2005.11.007  0.726
2005 Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement. Physical Review Letters. 95: 164505. PMID 16241807 DOI: 10.1103/Physrevlett.95.164505  0.605
2005 Schenk M, Smit B, Maesen TL, Vlugt TJ. Molecular simulations of the adsorption of cycloalkanes in MFI-type silica. Physical Chemistry Chemical Physics : Pccp. 7: 2622-8. PMID 16189573 DOI: 10.1039/B504006J  0.601
2005 Dubbeldam D, Beerdsen E, Calero S, Smit B. Molecular path control in zeolite membranes. Proceedings of the National Academy of Sciences of the United States of America. 102: 12317-20. PMID 16109769 DOI: 10.1073/Pnas.0503908102  0.695
2005 Jakobtorweihen S, Verbeek MG, Lowe CP, Keil FJ, Smit B. Understanding the loading dependence of self-diffusion in carbon nanotubes. Physical Review Letters. 95: 044501. PMID 16090813 DOI: 10.1103/Physrevlett.95.044501  0.31
2005 Dubbeldam D, Beerdsen E, Vlugt TJ, Smit B. Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. The Journal of Chemical Physics. 122: 224712. PMID 15974708 DOI: 10.1063/1.1924548  0.692
2005 Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement Physical Review Letters. 95. DOI: 10.1103/PhysRevLett.95.164505  0.503
2005 Jiang J, Sandler SI, Schenk M, Smit B. Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.045447  0.365
2005 García-Pérez E, Torréns IM, Lago S, Krishna R, Smit B, Calero S. Molecular simulation of adsorption of n-alkanes in Na-MFI zeolites. Determination of empirical expressions Studies in Surface Science and Catalysis. 158: 1097-1104. DOI: 10.1016/S0167-2991(05)80453-7  0.677
2005 García-Pérez E, Torréns IM, Lago S, Dubbeldam D, Vlugt TJH, Maesen TLM, Smit B, Krishna R, Calero S. Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations Applied Surface Science. 252: 716-722. DOI: 10.1016/J.Apsusc.2005.02.103  0.798
2004 Tambach TJ, Bolhuis PG, Smit B. A molecular mechanism of hysteresis in clay swelling. Angewandte Chemie (International Ed. in English). 43: 2650-2. PMID 18629979 DOI: 10.1002/Anie.200353612  0.546
2004 Beerdsen E, Smit B, Dubbeldam D. Molecular simulation of loading dependent slow diffusion in confined systems. Physical Review Letters. 93: 248301. PMID 15697866 DOI: 10.1103/Physrevlett.93.248301  0.601
2004 Dubbeldam D, Calero S, Vlugt TJ, Krishna R, Maesen TL, Beerdsen E, Smit B. Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters. 93: 088302. PMID 15447231 DOI: 10.1103/Physrevlett.93.088302  0.782
2004 Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJ, Denayer JF, Martens JA, Maesen TL. Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. Journal of the American Chemical Society. 126: 11377-86. PMID 15355121 DOI: 10.1021/Ja0476056  0.789
2004 Kranenburg M, Laforge C, Smit B. Mesoscopic simulations of phase transitions in lipid bilayers Physical Chemistry Chemical Physics. 6: 4531. DOI: 10.1039/B410914G  0.3
2004 Kranenburg M, Nicolas J, Smit B. Comparison of mesoscopic phospholipid–water models Phys. Chem. Chem. Phys.. 6: 4142-4151. DOI: 10.1039/B406433J  0.3
2004 Jiang J, Sandler SI, Smit B. Capillary Phase Transitions of n-Alkanes in a Carbon Nanotube Nano Letters. 4: 241-244. DOI: 10.1021/Nl034961Y  0.315
2004 Dubbeldam D, Maesen TLM, Smit B. Reply to the comment on "Computer simulation of incommensurate diffusion in zeolites: Understanding window effects" Journal of Physical Chemistry B. 108: 16330. DOI: 10.1021/Jp040487O  0.587
2004 Ruthven DM, Dubbeldam D, Maesen TLM, Smit B. Comment on: Computer simulation of incommensurate diffusion in zeolites: Understanding window effects. Authors' reply Journal of Physical Chemistry B. 108: 16328-16329. DOI: 10.1021/Jp040003O  0.582
2004 Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, Smit B. United atom force field for alkanes in nanoporous materials Journal of Physical Chemistry B. 108: 12301-12313. DOI: 10.1021/Jp0376727  0.793
2004 Ndjaka JB, Zwanenburg G, Smit B, Schenk M. Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites Microporous and Mesoporous Materials. 68: 37-43. DOI: 10.1016/J.Micromeso.2003.12.017  0.385
2004 Calero S, Schenk M, Dubbeldam D, Maesen TLM, Smit B. The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type zeolites Journal of Catalysis. 228: 121-129. DOI: 10.1016/J.Jcat.2004.08.019  0.669
2004 Tambach TJ, Bolhuis PG, Smit B. A molecular mechanism of hysteresis in clay swelling Angewandte Chemie - International Edition. 43: 2650-2652. DOI: 10.1002/anie.200353612  0.468
2003 Dubbeldam D, Calero S, Maesen TL, Smit B. Understanding the window effect in zeolite catalysis. Angewandte Chemie (International Ed. in English). 42: 3624-6. PMID 12916031 DOI: 10.1002/Anie.200351110  0.669
2003 Dubbeldam D, Calero S, Maesen TL, Smit B. Incommensurate diffusion in confined systems. Physical Review Letters. 90: 245901. PMID 12857202 DOI: 10.1103/Physrevlett.90.245901  0.716
2003 Rekvig L, Kranenburg M, Vreede J, Hafskjold B, Smit B. Investigation of surfactant efficiency using dissipative particle dynamics Langmuir. 19: 8195-8205. DOI: 10.1021/La0346346  0.332
2003 Beerdsen E, Dubbeldam D, Smit B, Vlugt TJH, Calero S. Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites The Journal of Physical Chemistry B. 107: 12088-12096. DOI: 10.1021/Jp035229Q  0.774
2003 Dubbeldam D, Smit B. Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects Journal of Physical Chemistry B. 107: 12138-12152. DOI: 10.1021/Jp035200M  0.599
2003 Kranenburg M, Venturoli M, Smit B. Phase Behavior and Induced Interdigitation in Bilayers Studied with Dissipative Particle Dynamics The Journal of Physical Chemistry B. 107: 11491-11501. DOI: 10.1021/Jp035007S  0.328
2003 Smit B, Krishna R. Molecular simulations in zeolitic process design Chemical Engineering Science. 58: 557-568. DOI: 10.1016/S0009-2509(02)00580-8  0.524
2002 Schenk M, Calero S, Maesen TL, van Benthem LL, Verbeek MG, Smit B. Understanding zeolite catalysis: inverse shape selectivity revised. Angewandte Chemie (International Ed. in English). 41: 2499-502. PMID 12203514 DOI: 10.1002/1521-3773(20020715)41:14<2499::Aid-Anie2499>3.0.Co;2-T  0.518
2002 Krishna R, Smit B, Calero S. Entropy effects during sorption of alkanes in zeolites. Chemical Society Reviews. 31: 185-94. PMID 12122643 DOI: 10.1039/B101267N  0.667
2002 NICOLAS JP, SMIT B. Molecular dynamics simulations of the surface tension of n-hexane, n-decane and n-hexadecane Molecular Physics. 100: 2471-2475. DOI: 10.1080/00268970210130182  0.311
2002 Hensen EJM, Smit B. Why Clays Swell The Journal of Physical Chemistry B. 106: 12664-12667. DOI: 10.1021/Jp0264883  0.313
2002 Beerdsen E, Smit B, Calero S. The influence of non-framework sodium cations on the adsorption of alkanes in MFI- and MOR-type zeolites Journal of Physical Chemistry B. 106: 10659-10667. DOI: 10.1021/Jp026257W  0.634
2001 Schenk M, Smit B, Vlugt TJ, Maesen TL. Shape Selectivity in Hydrocarbon Conversion These investigations were supported in part by the Netherlands Research Council for Chemical Sciences (CW) with financial aid from the Netherlands Technology Foundation and by the Netherlands Organization for Scientific Research (NWO) through PIONIER. We would like to thank Christa Roemkens, Rob van Veen, Henk Schenk, Daan Frenkel, David Dubbeldam, and Marcello Rigutto for their comments on our manuscript. Angewandte Chemie (International Ed. in English). 40: 736-739. PMID 11241607 DOI: 10.1002/1521-3773(20010216)40:4<736::Aid-Anie7360>3.3.Co;2-K  0.501
2001 Hensen EJM, Tambach TJ, Bliek A, Smit B. Adsorption isotherms of water in Li–, Na–, and K–montmorillonite by molecular simulation The Journal of Chemical Physics. 115: 3322-3329. DOI: 10.1063/1.1386436  0.323
2001 Calero S, Smit B, Krishna R. Separation of linear, mono-methyl and di-methyl alkanes in the 5–7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1 Physical Chemistry Chemical Physics. 3: 4390-4398. DOI: 10.1039/B103118J  0.628
2001 Vlugt TJH, Smit B. On the efficient sampling of pathways in the transition path ensemble Physchemcomm. 4: 11. DOI: 10.1039/B009865P  0.504
2001 Schenk M, Vidal SL, Vlugt TJH, Smit B, Krishna R. Separation of Alkane Isomers by Exploiting Entropy Effects during Adsorption on Silicalite-1:  A Configurational-Bias Monte Carlo Simulation Study Langmuir. 17: 1558-1570. DOI: 10.1021/La001189V  0.676
2001 Schuring DD, Koriabkina A, Jong dAA, Smit B, Santen vRR. Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling Journal of Physical Chemistry B. 105: 7690-7698. DOI: 10.1021/Jp010158L  0.369
2001 Smit B, Krishna R. Monte Carlo simulations in zeolites Current Opinion in Solid State and Materials Science. 5: 455-461. DOI: 10.1016/S1359-0286(01)00027-4  0.525
2001 Schenk M, Maesen TLM, Smit B. 16-O-01 Simulating shape selectivity in alkane hydroconversion by zeolites Studies in Surface Science and Catalysis. 135: 155. DOI: 10.1016/S0167-2991(01)81259-3  0.341
2001 Maesen T, Schenk M, Vlugt T, Smit B. Differences between MFI- and MEL-Type Zeolites in Paraffin Hydrocracking Journal of Catalysis. 203: 281-291. DOI: 10.1006/Jcat.2001.3332  0.562
2001 Calero S, Smit B, Krishna R. Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite Journal of Catalysis. 202: 395-401. DOI: 10.1006/Jcat.2001.3293  0.634
2000 Vlugt TJH, Dellago C, Smit B. Diffusion of isobutane in silicalite studied by transition path sampling Journal of Chemical Physics. 113: 8791-8799. DOI: 10.1063/1.1318771  0.672
1999 CONSTA S, VLUGT TJH, HOETH JW, SMIT B, FRENKEL D. Recoil growth algorithm for chain molecules with continuous interactions Molecular Physics. 97: 1243-1254. DOI: 10.1080/00268979909482926  0.621
1999 Venturoli M, Smit B. Simulating the self-assembly of model membranes Physchemcomm. 2: 45. DOI: 10.1039/A906472I  0.302
1999 Vlugt TJH, Krishna R, Smit B. Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and Their Mixtures in Silicalite The Journal of Physical Chemistry B. 103: 1102-1118. DOI: 10.1021/Jp982736C  0.498
1999 Krishna R, Vlugt T, Smit B. Influence of isotherm inflection on diffusion in silicalite Chemical Engineering Science. 54: 1751-1757. DOI: 10.1016/S0009-2509(98)00538-7  0.627
1999 Maesen T, Schenk M, Vlugt T, Jonge J, Smit B. The Shape Selectivity of Paraffin Hydroconversion on TON-, MTT-, and AEL-Type Sieves Journal of Catalysis. 188: 403-412. DOI: 10.1006/Jcat.1999.2673  0.543
1998 van Well WJM, Cottin X, de Haan JW, van Santen RA, Smit B. Effect of Chain Length on the Adsorption Behavior of n-Alkanes in Ferrierite. Angewandte Chemie (International Ed. in English). 37: 1081-1083. PMID 29711017 DOI: 10.1002/(Sici)1521-3773(19980504)37:8<1081::Aid-Anie1081>3.0.Co;2-O  0.349
1998 VLUGT TJH, MARTIN MG, SMIT B, SIEPMANN JI, KRISHNA R. Improving the efficiency of the configurational-bias Monte Carlo algorithm Molecular Physics. 94: 727-733. DOI: 10.1080/002689798167881  0.454
1998 Krishna R, Smit B, Vlugt TJH. Sorption-Induced Diffusion-Selective Separation of Hydrocarbon Isomers Using Silicalite The Journal of Physical Chemistry A. 102: 7727-7730. DOI: 10.1021/Jp982438F  0.639
1998 Maris T, Vlugt TJH, Smit B. Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4−5 The Journal of Physical Chemistry B. 102: 7183-7189. DOI: 10.1021/Jp981256I  0.575
1998 Well WJMv, Cottin X, Smit B, Hooff JHCv, Santen RAv. Chain length effects of linear Alkanes in Zeolite Ferrierite. 2. Molecular Simulations. Journal of Physical Chemistry B. 102: 3952-3958. DOI: 10.1021/Jp9803992  0.375
1998 van Well WJM, Cottin X, de Haan JW, Smit B, Nivarthy G, Lercher JA, van Hooff JHC, van Santen RA. Chain Length Effects of Linear Alkanes in Zeolite Ferrierite. 1. Sorption and13C NMR Experiments1 The Journal of Physical Chemistry B. 102: 3945-3951. DOI: 10.1021/Jp980398+  0.321
1998 Vlugt TJH, Zhu W, Kapteijn F, Moulijn JA, Smit B, Krishna R. Adsorption of Linear and Branched Alkanes in the Zeolite Silicalite-1 Journal of the American Chemical Society. 120: 5599-5600. DOI: 10.1021/Ja974336T  0.653
1998 Willemsen S, Vlugt T, Hoefsloot H, Smit B. Combining Dissipative Particle Dynamics and Monte Carlo Techniques Journal of Computational Physics. 147: 507-517. DOI: 10.1006/Jcph.1998.6099  0.543
1998 Du Z, Manos G, Vlugt TJH, Smit B. Molecular simulation of adsorption of short linear alkanes and their mixtures in silicalite Aiche Journal. 44: 1756-1764. DOI: 10.1002/Aic.690440807  0.599
1997 Bates SP, Van Well WJM, Van Santen RA, Smit B. Configurational-Bias Monte Carlo (CB-MC) Calculations ofn-Alkane Sorption in Zeolites Rho and Fer Molecular Simulation. 19: 301-318. DOI: 10.1080/08927029708024159  0.334
1997 Frenkel D, Smit B, Ratner MA. Understanding Molecular Simulation: From Algorithms to Applications Physics Today. 50: 66-66. DOI: 10.1063/1.881812  0.386
1997 Frenkel D, Smit B, Tobochnik J, McKay SR, Christian W. Understanding Molecular Simulation Computers in Physics. 11: 351. DOI: 10.1063/1.4822570  0.473
1997 Frenkel D, Smit B. Simulation of phase coexistence for complex molecules Computers in Physics. 11: 246. DOI: 10.1063/1.168607  0.468
1997 Smit B, Daniël J. C. Loyens L, Verbist GLMM. Simulation of adsorption and diffusion of hydrocarbons in zeolites Faraday Discussions. 106: 93-104. DOI: 10.1039/A701559C  0.361
1997 Well vWW, Wolthuizen JJ, Smit B, Hooff vJJ, Santen vRR. Commensurate freezing of hydrocarbons in silicalite Studies in Surface Science and Catalysis. 105: 2347-2354. DOI: 10.1016/S0167-2991(97)80709-4  0.336
1996 Smit B. Molecular Simulations of Adsorption: from Argon to Long Chain Paraffins Revue De L'Institut FrançAis Du PéTrole. 51: 73-79. DOI: 10.2516/Ogst:1996006  0.358
1996 Karaborni S, Smit B, Heidug W, Urai J, Oort Ev. The swelling of clays: molecular simulations of the hydration of montmorillonite. Science. 271: 1102-1104. DOI: 10.1126/Science.271.5252.1102  0.312
1996 Smit B. Computational physics in petrochemical industry Physica Scripta. 66: 80-84. DOI: 10.1088/0031-8949/1996/T66/010  0.345
1996 Smit B, Esselink K, Frenkel D. Solid-solid and liquid-solid phase equilibria for the restricted primitive model Molecular Physics. 87: 159-166. DOI: 10.1080/00268979600100081  0.454
1996 Bates SP, van Well WJM, van Santen RA, Smit B. Location and Conformation ofn-Alkanes in Zeolites:  An Analysis of Configurational-Bias Monte Carlo Calculations The Journal of Physical Chemistry. 100: 17573-17581. DOI: 10.1021/Jp961386W  0.334
1996 Bates SS, Well vWW, Santen vRR, Smit B. Energetics of n-alkanes in zeolites: A Configurational-Bias Monte Carlo investigation into pore size dependence. Journal of the American Chemical Society. 118: 6753-6759. DOI: 10.1021/Ja953856Q  0.393
1996 Karaborni S, Smit B. Computer simulations of surfactant structures Current Opinion in Colloid & Interface Science. 1: 411-415. DOI: 10.1016/S1359-0294(96)80141-5  0.336
1996 Smit B. Molecular simulations of fluid phase equilibria Fluid Phase Equilibria. 116: 249-256. DOI: 10.1016/0378-3812(95)02893-5  0.314
1995 Esselink K, Loyens LDJC, Smit B. Parallel Monte Carlo simulations Physical Review E. 51: 1560-1568. PMID 9962799 DOI: 10.1103/Physreve.51.1560  0.319
1995 Esselink K, Hilbers PAJ, Karaborni S, Siepmann JI, Smit B. Simulating Complex Fluids Molecular Simulation. 14: 259-274. DOI: 10.1080/08927029508022022  0.317
1995 Rull LF, Jackson G, Smit B. The condition of microscopic reversibility in Gibbs ensemble Monte Carlo simulations of phase equilibria Molecular Physics. 85: 435-447. DOI: 10.1080/00268979500101231  0.302
1995 Smit B. Grand canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites Molecular Physics. 85: 153-172. DOI: 10.1080/00268979500101011  0.374
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  0.361
1995 Smit B. Simulating the Adsorption Isotherms of Methane, Ethane, and Propane in the Zeolite Silicalite The Journal of Physical Chemistry. 99: 5597-5603. DOI: 10.1021/J100015A050  0.309
1995 Smit B. Molecular simulations of thermodynamic properties: from argon to long-chain paraffins Industrial & Engineering Chemistry Research. 34: 4166-4169. DOI: 10.1021/Ie00039A003  0.348
1994 Smit B, Siepmann JI. Simulating the adsorption of alkanes in zeolites. Science (New York, N.Y.). 264: 1118-20. PMID 17744894 DOI: 10.1126/Science.264.5162.1118  0.377
1994 Smit B, Siepmann JI. Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites The Journal of Physical Chemistry. 98: 8442-8452. DOI: 10.1021/J100085A027  0.388
1994 Smit B, Karaborni S, Ilja Siepmann J. Free energies and phase equilibria of chain molecules Macromolecular Symposia. 81: 343-354. DOI: 10.1002/Masy.19940810135  0.321
1993 Siepmann JI, Karaborni S, Smit B. Simulating the critical behaviour of complex fluids Nature. 365: 330-332. DOI: 10.1038/365330A0  0.33
1993 Siepmann JI, Karaborni S, Smit B. Vapor-liquid equilibria of model alkanes Journal of the American Chemical Society. 115: 6454-6455. DOI: 10.1021/Ja00067A088  0.35
1993 Van Os N, Rupert L, Smit B, Hilbers P, Esselink K, Böhmer M, Koopal L. Surfactant adsorption at liquid/liquid interfaces Comparison of experimental results with self-consistent field lattice calculations and molecular dynamics simulations Colloids and Surfaces a: Physicochemical and Engineering Aspects. 81: 217-229. DOI: 10.1016/0927-7757(93)80249-E  0.332
1992 Smit B, Mooij GC, Frenkel D. Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations" Physical Review Letters. 68: 3657. PMID 10045762 DOI: 10.1103/Physrevlett.68.3657  0.463
1992 Mooij GCAM, Frenkel D, Smit B. Direct simulation of phase equilibria of chain molecules Journal of Physics: Condensed Matter. 4: L255-L259. DOI: 10.1088/0953-8984/4/16/001  0.499
1992 Frenkel D, Mooij GCAM, Smit B. Novel scheme to study structural and thermal properties of continuously deformable molecules Journal of Physics: Condensed Matter. 4: 3053-3076. DOI: 10.1088/0953-8984/4/12/006  0.5
1992 Frenkel D, Smit B. Unexpected length dependence of the solubility of chain molecules Molecular Physics. 75: 983-988. DOI: 10.1080/00268979200100761  0.478
1992 Mooij GCAM, De Leeuw SW, Smit B, Williams CP. Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard‐Jones fluids The Journal of Chemical Physics. 97: 5113-5120. DOI: 10.1063/1.463833  0.309
1992 Wu D, Chandler D, Smit B. Electrostatic analogy for surfactant assemblies The Journal of Physical Chemistry. 96: 4077-4083. DOI: 10.1021/J100189A030  0.55
1991 Smit B, Frenkel D. Vapour-liquid equilibria of the hard core Yukawa fluid Molecular Physics. 74: 35-39. DOI: 10.1080/00268979100102031  0.435
1991 Smit B, Frenkel D. Vapor–liquid equilibria of the two‐dimensional Lennard‐Jones fluid(s) The Journal of Chemical Physics. 94: 5663-5668. DOI: 10.1063/1.460477  0.474
1991 Nowak AK, Ouden CJJd, Pickett SD, Smit B, Cheetham AK, Post MFM, Thomas JM. The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities The Journal of Physical Chemistry. 95: 848-854. DOI: 10.1021/J100155A067  0.302
1991 Santen vRR, Bruyn dD, Ouden dC, Smit B. Introduction to Zeolite Theory and Modelling Studies in Surface Science and Catalysis. 137: 317-358. DOI: 10.1016/S0167-2991(01)80252-4  0.392
1990 Kuijper Ad, Smit B, Schouten JA, Michels JPJ. Fluid-Fluid Phase Separation in a Repulsive α-exp-6 Mixture: A Comparison with the Full α-exp-6 Mixture by Means of Computer Simulations Europhysics Letters (Epl). 13: 679-683. DOI: 10.1209/0295-5075/13/8/002  0.308
1990 Mooi GCAM, Mooi GC, De Leeuw SW, Williams CP, Smit B. Free-energy computations for mixtures of stockmayer and polarizable lennard-jones fluids Molecular Physics. 71: 909-911. DOI: 10.1080/00268979000102211  0.611
1990 Leeuw SWd, Smit B, Williams CP. Molecular dynamics studies of polar/nonpolar fluid mixtures. I. Mixtures of Lennard‐Jones and Stockmayer fluids Journal of Chemical Physics. 93: 2704-2714. DOI: 10.1063/1.458909  0.303
1990 Smit B, Schlijper AG, Rupert LAM, Os NMV. Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments. The Journal of Physical Chemistry. 94: 6933-6935. DOI: 10.1021/J100381A003  0.335
1989 Smit B, Frenkel D. An explicit expression for finite-size corrections to the chemical potential Journal of Physics: Condensed Matter. 1: 8659-8665. DOI: 10.1088/0953-8984/1/44/035  0.476
1989 Ouden CJJd, Smit B, Wielers AFH, Jackson RA, Nowak AK. Computer Simulations in Zeolite Catalysis Research Molecular Simulation. 4: 121-136. DOI: 10.1080/08927028908021969  0.367
1989 Smit B, Frenkel D. Calculation of the chemical potential in the Gibbs ensemble Molecular Physics. 68: 951-958. DOI: 10.1080/00268978900102651  0.477
1989 Smit B, Smedt Pd, Frenkel D. Computer simulations in the Gibbs ensemble Molecular Physics. 68: 931-950. DOI: 10.1080/00268978900102641  0.474
1989 de Leeuw SW, Williams CP, Smit B. Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria. 48: 99-109. DOI: 10.1016/0378-3812(89)80196-7  0.588
1988 de Leeuw S, Williams C, Smit B. Evidence of phase separation in mixtures of Lennard-Jones and Stockmayer fluids Molecular Physics. 65: 1269-1272. DOI: 10.1080/00268978800101771  0.311
1988 Smit B, Ouden CJJd. Monte Carlo simulations on the relation between the structure and properties of zeolites: the adsorption of small hydrocarbons The Journal of Physical Chemistry. 92: 7169-7171. DOI: 10.1021/J100337A004  0.419
1988 Smit B, Cox KR. A new approach for calculating the accessible volume in equations of state for mixtures. II. Application to Lennard-Jones mixtures Fluid Phase Equilibria. 43: 181-189. DOI: 10.1016/0378-3812(88)87005-5  0.308
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