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 |
0.759 |
|
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 |
0.71 |
|
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 |
0.729 |
|
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 |
0.742 |
|
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 |
0.711 |
|
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 |
0.723 |
|
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 |
0.734 |
|
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 |
0.704 |
|
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 |
0.717 |
|
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 |
0.787 |
|
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 |
0.742 |
|
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 |
0.764 |
|
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 |
0.409 |
|
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 |
0.743 |
|
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 |
0.743 |
|
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 |
0.755 |
|
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 |
0.795 |
|
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 |
0.719 |
|
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 |
0.745 |
|
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 |
0.8 |
|
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 |
0.3 |
|
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 |
0.451 |
|
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 |
0.599 |
|
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 |
0.404 |
|
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 |
0.552 |
|
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 |
0.738 |
|
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 |
0.336 |
|
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 |
0.702 |
|
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 |
0.678 |
|
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 |
0.783 |
|
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 |
0.703 |
|
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 |
0.668 |
|
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 |
0.712 |
|
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 |
0.714 |
|
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 |
0.71 |
|
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 |
0.376 |
|
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 |
0.775 |
|
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 |
0.35 |
|
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 |
0.814 |
|
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 |
0.32 |
|
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 |
0.626 |
|
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 |
0.769 |
|
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 |
0.603 |
|
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 |
0.637 |
|
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 |
GarcÃa-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 |
0.663 |
|
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 |
0.719 |
|
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 |
0.587 |
|
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 |
0.686 |
|
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 |
0.573 |
|
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 |
0.725 |
|
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 |
0.602 |
|
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 |
0.301 |
|
2004 |
Kranenburg M, Nicolas J, Smit B. Comparison of mesoscopic phospholipid–water models Phys. Chem. Chem. Phys.. 6: 4142-4151. DOI: 10.1039/B406433J |
0.301 |
|
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 |
0.668 |
|
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 |
0.668 |
|
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 |
0.329 |
|
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 |
0.517 |
|
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 |
0.666 |
|
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 |
0.633 |
|
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 |
0.5 |
|
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 |
0.324 |
|
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 |
0.627 |
|
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 |
0.633 |
|
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 |
0.469 |
|
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 |
0.362 |
|
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 |
0.337 |
|
1996 |
Smit B. Molecular simulations of fluid phase equilibria Fluid Phase Equilibria. 116: 249-256. DOI: 10.1016/0378-3812(95)02893-5 |
0.315 |
|
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 |
0.331 |
|
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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