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    Smit, Berend

    TitleChemist Faculty Sci/Engr
    SchoolLawrence Berkeley National Lab
    DepartmentMaterials Sciences
    Address1 Cyclotron Road
    Berkeley CA 94720
    Phone510/642-9275
    vCardDownload vCard

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      Publications listed below are automatically derived from MEDLINE/PubMed and other sources, which might result in incorrect or missing publications. Researchers can login to make corrections and additions, or contact us for help.
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      1. Ongari D, Boyd PG, Barthel S, Witman M, Haranczyk M, Smit B. Accurate Characterization of the Pore Volume in Microporous Crystalline Materials. Langmuir. 2017 Jun 21. PMID: 28636815.
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      2. Lee Y, Barthel SD, Dlotko P, Moosavi SM, Hess K, Smit B. Quantifying similarity of pore-geometry in nanoporous materials. Nat Commun. 2017 May 23; 8:15396. PMID: 28534490.
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      3. Jawahery S, Simon CM, Braun E, Witman M, Tiana D, Vlaisavljevich B, Smit B. Adsorbate-induced lattice deformation in IRMOF-74 series. Nat Commun. 2017 Jan 09; 8:13945. PMID: 28067222.
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      4. Simon CM, Braun E, Carraro C, Smit B. Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties. Proc Natl Acad Sci U S A. 2017 Jan 03. PMID: 28049851.
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      5. Boyd PG, Moosavi SM, Witman M, Smit B. On the Force Field Prediction of Materials Properties in Metal Organic Frameworks. J Phys Chem Lett. 2016 Dec 23. PMID: 28008758.
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      6. 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. Phys Chem Chem Phys. 2016 Dec 19. PMID: 27990514.
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      7. 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. J Phys Chem C Nanomater Interfaces. 2017 Jan 19; 121(2):1171-1181. PMID: 28127415.
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      8. Smit B. Carbon Capture and Storage: introductory lecture. Faraday Discuss. 2016 Oct 20; 192:9-25. PMID: 27481630.
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      9. Smit B, Graham R, Styring P, Yao J, Clough P, Lee JM, MacDowell N, Lyth S, Rochelle G, Hills T, Wilson G, Petit C, Kemper J, Cuellar-Franca R, Dowson G, Gazzani M, Fennell P, Sutter D, Scholes C, Azapagic A, Bell R, Gibbins J, Mazzotti M, Maitland G, Brandani S, Ocone R, Mota-Martinez M, Dunstan M, Liang P, Anantharaman R, Joss L, Stolaroff J. CCS - A technology for the future: general discussion. Faraday Discuss. 2016 Oct 20; 192:303-335. PMID: 27722467.
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      10. Lee JM, Rochelle G, Styring P, Fennell P, Wilson G, Trusler M, Clough P, Blamey J, Dunstan M, MacDowell N, Lyth S, Yao J, Hills T, Gazzani M, Brandl P, Anantharaman R, Brandani S, Stolaroff J, Mazzotti M, Maitland G, Müller C, Dowson G, Gibbins J, Ocone R, Sedransk Campbell K, Erans M, Zheng L, Sutter D, Armutlulu A, Smit B. CCS - A technology for now: general discussion. Faraday Discuss. 2016 Oct 20; 192:125-151. PMID: 27722649.
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      11. 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. Nat Commun. 2016; 7:ncomms11831. PMID: 27291101.
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      12. Mann GW, Lee K, Cococcioni M, Smit B, Neaton JB. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. J Chem Phys. 2016 May 7; 144(17):174104. PMID: 27155622.
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      13. 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. J Am Chem Soc. 2016 Apr 13; 138(14):4739-56. PMID: 26909765.
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      14. Katira S, Mandadapu KK, Vaikuntanathan S, Smit B, Chandler D. Pre-transition effects mediate forces of assembly between transmembrane proteins. Elife. 2016; 5. PMID: 26910009.
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      15. Xiang Z, Mercado R, Huck JM, Wang H, Guo Z, Wang W, Cao D, Haranczyk M, Smit B. Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture. J Am Chem Soc. 2015 Oct 21; 137(41):13301-7. PMID: 26412410.
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      16. Braun E, Chen JJ, Schnell SK, Lin LC, Reimer JA, Smit B. Nanoporous Materials Can Tune the Critical Point of a Pure Substance. Angew Chem Int Ed Engl. 2015 Nov 23; 54(48):14349-52. PMID: 26419318.
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      17. 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. J Am Chem Soc. 2015 Aug 26; 137(33):10816-25. PMID: 26263038.
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      18. 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. Adv Mater. 2015 Oct; 27(38):5785-96. PMID: 26033176.
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      19. 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, Lee K, Pascal T, Wan LF, Prendergast D, Neaton JB, Smit B, Kortright JB, Gagliardi L, Bordiga S, Reimer JA, Long JR. Cooperative insertion of CO2 in diamine-appended metal-organic frameworks. Nature. 2015 Mar 19; 519(7543):303-8. PMID: 25762144.
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      20. Lee CK, Pao CW, Smit B. PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation. J Phys Chem B. 2015 Mar 12; 119(10):3999-4008. PMID: 25679518.
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      21. 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. Nat Commun. 2015; 6:6106. PMID: 25652154.
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      22. Smit B. Screening Materials Relevant for Energy Technologies. Chimia (Aarau). 2015; 69(5):248-52. PMID: 26507342.
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      23. 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. Nat Commun. 2014; 5:5723. PMID: 25474702.
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      24. 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. J Phys Chem B. 2014 Nov 26; 118(47):13609-20. PMID: 25356930.
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      25. 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. Nat Commun. 2014; 5:5147. PMID: 25296559.
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      26. 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, Bordiga S, Brown CM, Long JR. Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations. J Am Chem Soc. 2014 Jul 30; 136(30):10752-61. PMID: 24999916.
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      27. Maximoff SN, Smit B. Redox chemistry and metal-insulator transitions intertwined in a nano-porous material. Nat Commun. 2014; 5:4032. PMID: 24905702.
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      28. Martin RL, Simon CM, Smit B, Haranczyk M. In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials. J Am Chem Soc. 2014 Apr 2; 136(13):5006-22. PMID: 24611543.
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      29. 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. J Chem Theory Comput. 2014 Apr 8; 10(4):1477-88. PMID: 26580364.
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      30. Poloni R, Lee K, Berger RF, Smit B, Neaton JB. Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites. J Phys Chem Lett. 2014 Mar 6; 5(5):861-5. PMID: 26274079.
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      31. Sarkisov L, Martin RL, Haranczyk M, Smit B. On the flexibility of metal-organic frameworks. J Am Chem Soc. 2014 Feb 12; 136(6):2228-31. PMID: 24460112.
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      32. Simon CM, Kim J, Lin LC, Martin RL, Haranczyk M, Smit B. Optimizing nanoporous materials for gas storage. Phys Chem Chem Phys. 2014 Mar 28; 16(12):5499-513. PMID: 24394864.
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      33. 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, Truhlar DG, Gagliardi L. Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4. J Am Chem Soc. 2014 Jan 15; 136(2):698-704. PMID: 24313689.
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      34. Joos L, Swisher JA, Smit B. Molecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X. Langmuir. 2013 Dec 23; 29(51):15936-42. PMID: 24313865.
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      35. 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. J Am Chem Soc. 2013 Dec 4; 135(48):18183-90. PMID: 24224556.
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      36. Haranczyk M, Lin LC, Lee K, Martin RL, Neaton JB, Smit B. Methane storage capabilities of diamond analogues. Phys Chem Chem Phys. 2013 Nov 20; 15(48):20937-42. PMID: 24202112.
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      37. Rangamani P, Benjamini A, Agrawal A, Smit B, Steigmann DJ, Oster G. Small scale membrane mechanics. Biomech Model Mechanobiol. 2014 Aug; 13(4):697-711. PMID: 24081650.
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      38. 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. 2013 Aug 23; 341(6148):882-5. PMID: 23887875.
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      39. Kim J, Abouelnasr M, Lin LC, Smit B. Large-scale screening of zeolite structures for CO2 membrane separations. J Am Chem Soc. 2013 May 22; 135(20):7545-52. PMID: 23654217.
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      40. 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. J Am Chem Soc. 2013 May 22; 135(20):7402-5. PMID: 23627764.
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      41. 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. Angew Chem Int Ed Engl. 2013 Apr 15; 52(16):4410-3. PMID: 23554332.
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      42. 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. Phys Chem Chem Phys. 2013 Mar 7; 15(9):3264-72. PMID: 23348234.
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      43. Kim J, Maiti A, Lin LC, Stolaroff JK, Smit B, Aines RD. New materials for methane capture from dilute and medium-concentration sources. Nat Commun. 2013; 4:1694. PMID: 23591861.
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      44. Kim J, Lin LC, Swisher JA, Haranczyk M, Smit B. Predicting large CO2 adsorption in aluminosilicate zeolites for postcombustion carbon dioxide capture. J Am Chem Soc. 2012 Nov 21; 134(46):18940-3. PMID: 23137005.
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      45. 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. 2012 Nov 12; 13(16):3595-7. PMID: 22915542.
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      46. 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. Nat Chem. 2012 Oct; 4(10):810-6. PMID: 23000994.
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      47. Kim J, Lin LC, Martin RL, Swisher JA, Haranczyk M, Smit B. Large-scale computational screening of zeolites for ethane/ethene separation. Langmuir. 2012 Aug 14; 28(32):11914-9. PMID: 22784373.
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      48. Kim J, Smit B. Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials. J Chem Theory Comput. 2012 Jul 10; 8(7):2336-43. PMID: 26588966.
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      49. Abouelnasr MK, Smit B. Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases. Phys Chem Chem Phys. 2012 Sep 7; 14(33):11600-9. PMID: 22678457.
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      50. 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. Nat Mater. 2012 Jul; 11(7):633-41. PMID: 22635045.
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      51. Poloni R, Smit B, Neaton JB. CO2 capture by metal-organic frameworks with van der Waals density functionals. J Phys Chem A. 2012 May 24; 116(20):4957-64. PMID: 22519821.
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      52. Kim J, Martin RL, Rübel O, Haranczyk M, Smit B. High-Throughput Characterization of Porous Materials Using Graphics Processing Units. J Chem Theory Comput. 2012 May 8; 8(5):1684-93. PMID: 26593662.
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      53. Poloni R, Smit B, Neaton JB. Ligand-assisted enhancement of CO2 capture in metal-organic frameworks. J Am Chem Soc. 2012 Apr 18; 134(15):6714-9. PMID: 22463719.
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      54. Rodgers JM, Smit B. On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension. J Chem Theory Comput. 2012 Feb 14; 8(2):404-17. PMID: 26596592.
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      55. Rodgers JM, Sørensen J, de Meyer FJ, Schiøtt B, Smit B. Understanding the phase behavior of coarse-grained model lipid bilayers through computational calorimetry. J Phys Chem B. 2012 Feb 9; 116(5):1551-69. PMID: 22276963.
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      56. Martin RL, Smit B, Haranczyk M. Addressing challenges of identifying geometrically diverse sets of crystalline porous materials. J Chem Inf Model. 2012 Feb 27; 52(2):308-18. PMID: 22098053.
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      57. Kim J, Rodgers JM, Athènes M, Smit B. Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? J Chem Theory Comput. 2011 Oct 11; 7(10):3208-22. PMID: 26598157.
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      58. 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. J Am Chem Soc. 2011 Sep 21; 133(37):14814-22. PMID: 21830751.
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      59. Herm ZR, Swisher JA, Smit B, Krishna R, Long JR. Metal-organic frameworks as adsorbents for hydrogen purification and precombustion carbon dioxide capture. J Am Chem Soc. 2011 Apr 20; 133(15):5664-7. PMID: 21438585.
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      60. de Meyer FJ, Rodgers JM, Willems TF, Smit B. Molecular simulation of the effect of cholesterol on lipid-mediated protein-protein interactions. Biophys J. 2010 Dec 1; 99(11):3629-38. PMID: 21112287.
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      61. de Meyer FJ, Benjamini A, Rodgers JM, Misteli Y, Smit B. Molecular simulation of the DMPC-cholesterol phase diagram. J Phys Chem B. 2010 Aug 19; 114(32):10451-61. PMID: 20662483.
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      62. D'Alessandro DM, Smit B, Long JR. Carbon dioxide capture: prospects for new materials. Angew Chem Int Ed Engl. 2010 Aug 16; 49(35):6058-82. PMID: 20652916.
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      63. 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. 2010 Jul 27; 4(7):4225-37. PMID: 20568707.
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      64. 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. J Phys Chem B. 2010 May 6; 114(17):5790-4. PMID: 20387843.
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      65. Theisen K, Smit B, Haranczyk M. Chemical hieroglyphs: abstract depiction of complex void space topology of nanoporous materials. J Chem Inf Model. 2010 Apr 26; 50(4):461-9. PMID: 20218697.
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      66. Liu Z, Chen T, Bell A, Smit B. Improved united-atom force field for 1-alkyl-3-methylimidazolium chloride. J Phys Chem B. 2010 Apr 8; 114(13):4572-82. PMID: 20235515.
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      67. Rodgers JM, Webb M, Smit B. Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule. J Chem Phys. 2010 Feb 14; 132(6):064107. PMID: 20151733.
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      68. Yiannourakou M, Marsella L, de Meyer F, Smit B. Towards an understanding of membrane-mediated protein-protein interactions. Faraday Discuss. 2010; 144:359-67; discussion 445-81. PMID: 20158038.
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      69. Chen T, Smit B, Bell AT. Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? J Chem Phys. 2009 Dec 28; 131(24):246101. PMID: 20059120.
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      70. de Meyer F, Smit B. Comment on "Cluster formation of transmembrane proteins due to hydrophobic mismatching". Phys Rev Lett. 2009 May 29; 102(21):219801; author reply 219802. PMID: 19519144.
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      71. Liu B, Smit B. Comparative molecular simulation study of CO2/N2 and CH4/N2 separation in zeolites and metal-organic frameworks. Langmuir. 2009 May 19; 25(10):5918-26. PMID: 19382791.
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      72. de Meyer F, Smit B. Effect of cholesterol on the structure of a phospholipid bilayer. Proc Natl Acad Sci U S A. 2009 Mar 10; 106(10):3654-8. PMID: 19225105.
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      73. de Meyer FJ, Venturoli M, Smit B. Molecular simulations of lipid-mediated protein-protein interactions. Biophys J. 2008 Aug; 95(4):1851-65. PMID: 18487292.
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      74. Liu B, Yang Q, Xue C, Zhong C, Smit B. Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks. Phys Chem Chem Phys. 2008 Jun 14; 10(22):3244-9. PMID: 18500401.
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      75. Liu B, Smit B, Calero S. Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites. J Phys Chem B. 2006 Oct 19; 110(41):20166-71. PMID: 17034191.
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      76. Tambach TJ, Boek ES, Smit B. Molecular order and disorder of surfactants in clay nanocomposites. Phys Chem Chem Phys. 2006 Jun 21; 8(23):2700-2. PMID: 16763700.
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      77. Liu B, Smit B. Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field. Phys Chem Chem Phys. 2006 Apr 21; 8(15):1852-7. PMID: 16633672.
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      78. Tambach TJ, Bolhuis PG, Hensen EJ, Smit B. Hysteresis in clay swelling induced by hydrogen bonding: accurate prediction of swelling states. Langmuir. 2006 Jan 31; 22(3):1223-34. PMID: 16430287.
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      79. Schenk M, Smit B, Maesen TL, Vlugt TJ. Molecular simulations of the adsorption of cycloalkanes in MFI-type silica. Phys Chem Chem Phys. 2005 Jul 7; 7(13):2622-8. PMID: 16189573.
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      80. Kranenburg M, Smit B. Phase behavior of model lipid bilayers. J Phys Chem B. 2005 Apr 14; 109(14):6553-63. PMID: 16851736.
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      81. Venturoli M, Smit B, Sperotto MM. Simulation studies of protein-induced bilayer deformations, and lipid-induced protein tilting, on a mesoscopic model for lipid bilayers with embedded proteins. Biophys J. 2005 Mar; 88(3):1778-98. PMID: 15738466.
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      82. Rekvig L, Hafskjold B, Smit B. Molecular simulations of surface forces and film rupture in oil/water/surfactant systems. Langmuir. 2004 Dec 21; 20(26):11583-93. PMID: 15595787.
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      83. 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. J Am Chem Soc. 2004 Sep 15; 126(36):11377-86. PMID: 15355121.
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      84. Kranenburg M, Vlaar M, Smit B. Simulating induced interdigitation in membranes. Biophys J. 2004 Sep; 87(3):1596-605. PMID: 15345539.
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      85. Rekvig L, Hafskjold B, Smit B. Simulating the effect of surfactant structure on bending moduli of monolayers. J Chem Phys. 2004 Mar 8; 120(10):4897-905. PMID: 15267351.
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      86. Kranenburg M, Venturoli M, Smit B. Molecular simulations of mesoscopic bilayer phases. Phys Rev E Stat Nonlin Soft Matter Phys. 2003 Jun; 67(6 Pt 1):060901. PMID: 16241191.
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