Berend Smit - Publications

Affiliations: 
University of California, Berkeley, Berkeley, CA 
 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

180 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
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  0.68
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  0.72
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  0.56
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  0.68
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  0.68
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  0.56
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  0.56
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  0.56
2019 Meyer B, Barthel SD, Mace AK, Vannay L, Guillot B, Smit B, Corminboeuf C. DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure. The Journal of Physical Chemistry Letters. PMID 30865472 DOI: 10.1021/acs.jpclett.9b00220  0.52
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  0.52
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  0.76
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  0.68
2018 Ryu JH, Oh AY, Yoo HJ, Kim JH, Park JW, Han SH. The effect of an immersive virtual reality tour of the operating theater on emergence delirium in children undergoing general anesthesia: A randomized controlled trial. Paediatric Anaesthesia. PMID 30365231 DOI: 10.1111/pan.13535  0.56
2018 Jeong SY, Kim TG. Development of a Novel Methanotrophic Process with the Helper Microorganism Hyphomicrobium sp. NM3. Journal of Applied Microbiology. PMID 30365214 DOI: 10.1111/jam.14140  0.56
2018 Tang YD, Qiao SB, Su X, Chen YD, Jin ZN, Chen H, Xu B, Kong XQ, Pang WY, Liu Y, Yu ZX, Li X, Li H, Zhao YY, Li W, et al. The effectiveness and safety of the RESTORE drug-eluting balloon versus a drug-eluting stent for small coronary vessel disease: study protocol for a multi-center, randomized, controlled trial. Journal of Geriatric Cardiology : Jgc. 15: 469-475. PMID 30364848 DOI: 10.11909/j.issn.1671-5411.2018.07.006  0.4
2018 Meenan CK, Kelly JA, Wang L, Ritchey AK, Maurer SH. Obesity in pediatric patients with acute lymphoblastic leukemia increases the risk of adverse events during pre-maintenance chemotherapy. Pediatric Blood & Cancer. e27515. PMID 30362242 DOI: 10.1002/pbc.27515  0.48
2018 Bikas A, Wu D, Bethancourt E, Orquiza M, Bloom G, Burman KD, Wartofsky L, Van Nostrand D. Detection at public facilities of I in patients treated for differentiated thyroid cancer: the frequency, sites, management by security agents, and recommended physician documentation for patients. Journal of Nuclear Medicine : Official Publication, Society of Nuclear Medicine. PMID 30361377 DOI: 10.2967/jnumed.118.213256  0.32
2018 Li J, Xu X, Chen Z, Wang T, Wang L, Zhong Q. Biological macromolecule delivery system fabricated using zein and gum arabic to control the release rate of encapsulated tocopherol during in vitro digestion. Food Research International (Ottawa, Ont.). 114: 251-257. PMID 30361023 DOI: 10.1016/j.foodres.2018.08.073  0.4
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  0.56
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  0.68
2018 Nguyen TN, Kampouri S, Valizadeh B, Luo W, Ongari D, Planes OM, Zuttel A, Smit B, Stylianou KC. Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts. Acs Applied Materials & Interfaces. PMID 30124285 DOI: 10.1021/acsami.8b10010  0.68
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  0.56
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  0.56
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  0.56
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  0.56
2018 Nguyen TN, Capano G, Gładysiak A, Ebrahim FM, Eliseeva SV, Chidambaram A, Valizadeh B, Petoud S, Smit B, Stylianou KC. Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields. Chemical Communications (Cambridge, England). PMID 29611584 DOI: 10.1039/c8cc01294f  0.52
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  0.36
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  0.76
2018 Gładysiak A, Nguyen TN, Anderson SL, Boyd PG, Palgrave RG, Bacsa J, Smit B, Rosseinsky MJ, Stylianou KC. Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks. Inorganic Chemistry. PMID 29389124 DOI: 10.1021/acs.inorgchem.7b02761  0.56
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  0.72
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  1
2017 Bauer G, Ongari D, Xu X, Tiana D, Smit B, Ranocchiari M. Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction. Journal of the American Chemical Society. 139: 18166-18169. PMID 29198106 DOI: 10.1021/jacs.7b10928  0.68
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  0.4
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  0.8
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  0.8
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  0.76
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  0.56
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  0.8
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  1
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  0.76
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  0.76
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  0.8
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  0.64
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  0.76
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  0.56
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  0.68
2016 Smit B, Styring P, Wilson G, Rochelle G, Donat F, Yao J, Trusler M, Adjiman C, Lyth S, Lee JM, Hills T, Brandl P, Gazzani M, Cuellar-Franca R, Fennell P, et al. Modelling - from molecules to mega-scale: general discussion. Faraday Discussions. PMID 27722397 DOI: 10.1039/C6FD90054B  0.6
2016 Joos L, Huck JM, Van Speybroeck V, Smit B. Cutting the cost of carbon capture: a case for carbon capture and utilization. Faraday Discussions. PMID 27486680 DOI: 10.1039/c6fd00031b  0.6
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  1
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  1
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  1
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  1
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  1
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  0.8
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  1
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  1
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  1
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  1
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  1
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  1
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  0.76
2015 Smit B. Screening materials relevant for energy technologies Chimia. 69: 248-252. DOI: 10.2533/chimia.2015.248  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.96
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  0.8
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  0.76
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2014 Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding trends in CO2 adsorption in metal-organic frameworks with open-metal sites Journal of Physical Chemistry Letters. 5: 861-865. DOI: 10.1021/jz500202x  1
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  1
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  1
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  1
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  1
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.  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Smit B. At Berkeley, we recycle everything but CO2 Greenhouse Gases: Science and Technology. 3: 159-160. DOI: 10.1002/ghg.1352  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Kim H, Smit B, Jang J. Monte carlo study on the water meniscus condensation and capillary force in atomic force microscopy Journal of Physical Chemistry C. 116: 21923-21931. DOI: 10.1021/jp307811q  1
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  1
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  1
2011 Kim J, Rodgers JM, Athènes M, Smit B. Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? Journal of Chemical Theory and Computation. 7: 3208-22. PMID 26598157 DOI: 10.1021/ct200474j  1
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  1
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  1
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  1
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 1
2011 Smit B. Carbon capture research in the energy frontier research center Acs National Meeting Book of Abstracts 1
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  1
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  1
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  1
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  1
2010 Chen T, Chidambaram M, Liu Z, Smit B, Bell AT. Viscosities of the mixtures of 1-ethyl-3-methylimidazolium chloride with water, acetonitrile and glucose: a molecular dynamics simulation and experimental study. The Journal of Physical Chemistry. B. 114: 5790-4. PMID 20387843 DOI: 10.1021/jp911372j  1
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  1
2010 Theisen K, Smit B, Haranczyk M. Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials. Journal of Chemical Information and Modeling. 50: 461-9. PMID 20218697 DOI: 10.1021/ci900451v  1
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  1
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  1
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  1
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  1
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  1
2009 Chen T, Smit B, Bell AT. Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? The Journal of Chemical Physics. 131: 246101. PMID 20059120 DOI: 10.1063/1.3274802  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2008 Smit B, Maesen TL. Towards a molecular understanding of shape selectivity. Nature. 451: 671-8. PMID 18256663 DOI: 10.1038/nature06552  1
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  1
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  1
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  0.36
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  1
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  1
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  1
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+  0.36
2006 Beerdsen E, Smit B. Diffusion in confinement: agreement between experiments better than expected. The Journal of Physical Chemistry. B. 110: 14529-30. PMID 16869551 DOI: 10.1021/jp062867a  1
2006 Tambach TJ, Boek ES, Smit B. Molecular order and disorder of surfactants in clay nanocomposites. Physical Chemistry Chemical Physics : Pccp. 8: 2700-2. PMID 16763700 DOI: 10.1039/b601373b  0.92
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  0.72
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  1
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  1
2006 Beerdsen E, Dubbeldam D, Smit B. Understanding diffusion in nanoporous materials. Physical Review Letters. 96: 044501. PMID 16486827  1
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  0.92
2005 Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement. Physical Review Letters. 95: 164505. PMID 16241807  1
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  1
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  1
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  1
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  0.92
2004 Beerdsen E, Smit B, Dubbeldam D. Molecular simulation of loading dependent slow diffusion in confined systems. Physical Review Letters. 93: 248301. PMID 15697866  1
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  1
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  1
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  1
2003 Dubbeldam D, Calero S, Maesen TL, Smit B. Incommensurate diffusion in confined systems. Physical Review Letters. 90: 245901. PMID 12857202  1
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  1
2002 Krishna R, Smit B, Calero S. Entropy effects during sorption of alkanes in zeolites. Chemical Society Reviews. 31: 185-94. PMID 12122643  1
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>3.0.CO;2-T  1
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  0.96
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