LSMO Publications

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

D. Ongari; A. V. Yakutovich; L. Talirz; B. Smit 

ACS Central Science. 2019-10-23. Vol. 5, num. 10, p. 1663-1675. DOI : 10.1021/acscentsci.9b00619.

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

M. Witman; B. Wright; B. Smit 

Journal Of Physical Chemistry Letters. 2019-10-03. Vol. 10, num. 19, p. 5929-5934. DOI : 10.1021/acs.jpclett.9b02449.

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

K. M. Jablonka; D. Ongari; B. Smit 

Journal Of Chemical Theory And Computation. 2019-10-01. Vol. 15, num. 10, p. 5635-5641. DOI : 10.1021/acs.jctc.9b00586.

Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework

A. Gladysiak; S. M. Moosavi; L. Sarkisov; B. Smit; K. C. Stylianou 

Crystengcomm. 2019-09-21. Vol. 21, num. 35, p. 5292-5298. DOI : 10.1039/c9ce00941h.

Frustrated Lewis pair-mediated fixation of CO2 within a metal-organic framework

S. Shyshkanov; T. N. Nguyen; A. Chidambaram; K. C. Stylianou; P. J. Dyson 

Chemical Communications. 2019-09-18. Vol. 55, num. 73, p. 10964-10967. DOI : 10.1039/c9cc04374h.

Carrier Lifetimes and Recombination Pathways in Metal-Organic Frameworks

M. A. Syzgantseva; N. F. Stepanov; O. A. Syzgantseva 

Journal Of Physical Chemistry Letters. 2019-09-05. Vol. 10, num. 17, p. 5041-5046. DOI : 10.1021/acs.jpclett.9b02051.

Preserving Porosity of Mesoporous Metal-Organic Frameworks through the Introduction of Polymer Guests

L. Peng; S. Yang; S. Jawahery; S. M. Moosavi; A. J. Huckaba et al. 

Journal of the American Chemical Society. 2019-08-07. Vol. 141, num. 31, p. 12397-12405. DOI : 10.1021/jacs.9b05967.
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Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

S. Jawahery; N. Rampal; S. M. Moosavi; M. Witman; B. Smit 

Journal Of Chemical Theory And Computation. 2019-06-01. Vol. 15, num. 6, p. 3666-3677. DOI : 10.1021/acs.jctc.9b00135.

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

V. J. Witherspoon; R. Mercado; E. Braun; A. Mace; J. Bachman et al. 

Journal Of Physical Chemistry C. 2019-05-16. Vol. 123, num. 19, p. 12286-12295. DOI : 10.1021/acs.jpcc.9b01733.
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Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

S. L. Anderson; P. G. Boyd; A. Gladysiak; T. N. Nguyen; R. G. Palgrave et al. 

Nature Communications. 2019-04-08. Vol. 10, p. 1612. DOI : 10.1038/s41467-019-09486-2.

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

B. Meyer; S. Barthel; A. Mace; L. Vannay; B. Guillot et al. 

Journal Of Physical Chemistry Letters. 2019-04-04. Vol. 10, num. 7, p. 1482-1488. DOI : 10.1021/acs.jpclett.9b00220.
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Capturing chemical intuition in synthesis of metal-organic frameworks

S. M. Moosavi; A. Chidambaram; L. Talirz; M. Haranczyk; K. C. Stylianou et al. 

Nature Communications. 2019-02-01. Vol. 10, num. 1. DOI : 10.1038/s41467-019-08483-9.
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Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework

A. Gladysiak; T. N. Nguyen; M. Spodaryk; J-H. Lee; J. B. Neaton et al. 

Chemistry-A European Journal. 2019-01-07. Vol. 25, num. 2, p. 501-506. DOI : 10.1002/chem.201805073.

Synthesis, Characterization, and Applications of Visible Light Active Metal-Organic Frameworks

S. L. Anderson / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2019. 

Synergy of classical and quantum computational methods to investigate the properties of microporous materials

D. Ongari / B. Smit (Dir.)  

Lausanne, EPFL, 2019. 
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Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

D. Ongari; P. G. Boyd; O. Kadioglu; A. K. Mace; S. Keskin et al. 

Journal Of Chemical Theory And Computation. 2019-01-01. Vol. 15, num. 1, p. 382-401. DOI : 10.1021/acs.jctc.8b00669.
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Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications

T. N. Nguyen; F. M. Ebrahim; K. C. Stylianou 

Coordination Chemistry Reviews. 2018-12-15. Vol. 377, p. 259-306. DOI : 10.1016/j.ccr.2018.08.024.
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Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

M. Witman; N. A. Mahynski; B. Smit 

Journal Of Chemical Theory And Computation. 2018-12-01. Vol. 14, num. 12, p. 6149-6158. DOI : 10.1021/acs.jctc.8b00534.

Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility

A. Gladysiak; K. S. Deeg; I. Doygaliuk; A. Chidambaram; K. Ordiz et al. 

Acs Applied Materials & Interfaces. 2018-10-24. Vol. 10, num. 42, p. 36144-36156. DOI : 10.1021/acsami.8b13362.

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

S. Kampouri; T. N. Nguyen; C. P. Ireland; B. Valizadeh; F. M. Ebrahim et al. 

Journal of Materials Chemistry. 2018-10-18. Vol. A6, num. 6, p. 2476-2481. DOI : 10.1039/C7TA10225A.
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Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

E. Braun; S. M. Moosavi; B. Smit 

Journal Of Chemical Theory And Computation. 2018-10-01. Vol. 14, num. 10, p. 5262-5272. DOI : 10.1021/acs.jctc.8b00446.
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Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

T. N. Nguyen; S. Kampouri; B. Valizadeh; W. Luo; D. Ongari et al. 

ACS Applied Materials & Interfaces. 2018-09-12. Vol. 10, num. 36, p. 30035-30039. DOI : 10.1021/acsami.8b10010.
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Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating

E. Braun; Y. Lee; M. Moosavi; S. Barthel; R. Mercado et al. 

2018-08-19. 256th National Meeting and Exposition of the American-Chemical-Society (ACS) – Nanoscience, Nanotechnology and Beyond, Boston, MA, Aug 19-23, 2018.
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Anomalous effects of velocity rescaling algorithms: The flying ice cube effect revisted

E. Braun; M. Moosavi; B. Smit 

2018-08-19. 256th National Meeting and Exposition of the American-Chemical-Society (ACS) – Nanoscience, Nanotechnology and Beyond, Boston, MA, Aug 19-23, 2018.
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Electronic metal–organic framework sensors

A. Chidambaram; K. C. Stylianou 

Inorganic Chemistry Frontiers. 2018-03-05. Vol. 5, num. 5, p. 979-998. DOI : 10.1039/C7QI00815E.
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Mixed-phase MOF-derived Titanium Dioxide for Photocatalytic Hydrogen Evolution: The Impact of the Templated Morphology

S. Kampouri; C. P. Ireland; B. Valizadeh; E. Oveisi; P. A. Schouwink et al. 

ACS Applied Energy Materials. 2018. Vol. 1, num. 11, p. 6541-6548. DOI : 10.1021/acsaem.8b01445.
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Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn-2(dobpdc)

A. Forse; M. Gonzalez; R. Siegelman; V. Witherspoon; S. Jawahery et al. 

Journal of the American Chemical Society. 2018. Vol. 140, num. 5, p. 1663-1673. DOI : 10.1021/jacs.7b09453.
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Toward GW Calculations on Thousands of Atoms

J. Wilhelm; D. Golze; L. Talirz; J. Hutter; C. Pignedoli 

JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2018. Vol. 9, num. 2, p. 306-312. DOI : 10.1021/acs.jpclett.7b02740.
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Text Mining Metal-Organic Framework Papers

S. Park; B. Kim; S. Choi; P. Boyd; B. Smit et al. 

JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2018. Vol. 58, num. 2, p. 244-251. DOI : 10.1021/acs.jcim.7b00608.
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Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal-Organic Frameworks

A. Gladysiak; T. Nguyen; S. Anderson; P. Boyd; R. Palgrave et al. 

Inorganic Chemistry. 2018. Vol. 57, num. 4, p. 1888-1900. DOI : 10.1021/acs.inorgchem.7b02761.
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Shape engineering of metal-organic frameworks

B. Valizadeh; T. Nguyen; K. Stylianou 

POLYHEDRON. 2018. Vol. 145, p. 1-15. DOI : 10.1016/j.poly.2018.01.004.
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Porous Metal-Organic [email protected] Beads for Iodine Capture and Recovery Using a Gas-Sparged Column

B. Valizadeh; T. Nguyen; B. Smit; K. Stylianou 

ADVANCED FUNCTIONAL MATERIALS. 2018. Vol. 28, num. 30. DOI : 10.1002/adfm.201801596.
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Lanthanide-based near-infrared emitting metal-organic frameworks with tunable excitation wavelengths and high quantum yields

T. Nguyen; G. Capano; A. Gladysiak; F. Ebrahim; S. Eliseeva et al. 

Chemical Communications. 2018. Vol. 54, num. 50, p. 6816-6819. DOI : 10.1039/c8cc01294f.

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

R. Mercado; R. Fu; A. Yakutovich; L. Talirz; M. Haranczyk et al. 

CHEMISTRY OF MATERIALS. 2018. Vol. 30, num. 15, p. 5069-5086. DOI : 10.1021/acs.chemmater.8b01425.

Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids

S. Moosavi; P. Boyd; L. Sarkisov; B. Smit 

ACS CENTRAL SCIENCE. 2018. Vol. 4, num. 7, p. 832-839. DOI : 10.1021/acscentsci.8b00157.

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Y. Lee; S. D. Barthel; P. Dłotko; S. M. Moosavi; K. Hess et al. 

Journal of Chemical Theory and Computation. 2018. Vol. 14, num. 8, p. 4427-4437. DOI : 10.1021/acs.jctc.8b00253.

Generating carbon schwarzites via zeolite-templating

E. Braun; Y. Lee; S. Moosavi; S. Barthel; R. Mercado et al. 

Proceedings of the National Academy of Sciences of the United States of America. 2018. Vol. 115, num. 35, p. EB116-EB124. DOI : 10.1073/pnas.1805062115.

Electronic metal-organic framework sensors

A. Chidambaram; K. Stylianou 

INORGANIC CHEMISTRY FRONTIERS. 2018. Vol. 5, num. 5, p. 979-998. DOI : 10.1039/c7qi00815e.

Distinguishing Metal-Organic Frameworks

S. Barthel; E. Alexandrov; D. Proserpio; B. Smit 

CRYSTAL GROWTH AND DESIGN. 2018. Vol. 18, num. 3, p. 1738-1747. DOI : 10.1021/acs.cgd.7b01663.
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Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

M. Witman; S. Ling; P. Boyd; S. Barthel; M. Haranczyk et al. 

ACS CENTRAL SCIENCE. 2018. Vol. 4, num. 2, p. 235-245. DOI : 10.1021/acscentsci.7b00555.

Carbon capture and storage (CCS): the way forward

M. Bui; C. Adjiman; A. Bardow; E. Anthony; A. Boston et al. 

ENERGY AND ENVIRONMENTAL SCIENCE. 2018. Vol. 11, num. 5, p. 1062-1176. DOI : 10.1039/c7ee02342a.

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

S. L. Anderson; A. Gladysiak; P. G. Boyd; C. P. Ireland; P. Miéville et al. 

CrystEngComm. 2017. Vol. 19, p. 3407-3413. DOI : 10.1039/C7CE00589J.

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

G. Bauer; D. Ongari; X. Xu; D. Tiana; B. Smit et al. 

Journal Of The American Chemical Society. 2017. Vol. 139, num. 50, p. 18166-18169. DOI : 10.1021/jacs.7b10928.

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

D. Ongari; P. G. Boyd; S. Barthel; M. Witman; M. Haranczyk et al. 

Langmuir. 2017. Vol. 33, num. 51, p. 14529-14538. DOI : 10.1021/acs.langmuir.7b01682.

A Recyclable Metal-Organic Framework as a Dual Detector and Adsorbent for Ammonia

A. Gladysiak; T. N. Nguyen; J. A. R. Navarro; M. J. Rosseinsky; K. C. Stylianou 

Chemistry-A European Journal. 2017. Vol. 23, num. 55, p. 13602-13606. DOI : 10.1002/chem.201703510.

Biologically derived metal organic frameworks

S. L. Anderson; K. C. Stylianou 

Coordination Chemistry Reviews. 2017. Vol. 349, p. 102-128. DOI : 10.1016/j.ccr.2017.07.012.

Uncovering the Local Magnesium Environment in the Metal-Organic Framework Mg-2(dobpdc) Using Mg-25 NMR Spectroscopy

J. Xu; E. S. M. Blaakrneer; A. S. Lipton; T. M. Mcdonald; Y. M. Liu et al. 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 36, p. 19938-19945. DOI : 10.1021/acs.jpcc.7b07809.

On chirality of toroidal embeddings of polyhedral graphs

S. Barthel 

Journal Of Knot Theory And Its Ramifications. 2017. Vol. 26, num. 8, p. 1750050. DOI : 10.1142/S021821651750050X.

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

V. J. Witherspoon; L. M. Yu; S. Jawahery; E. Braun; S. M. Moosavi et al. 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 28, p. 15456-15462. DOI : 10.1021/acs.jpcc.7b03181.

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

D. Ongari; D. Tiana; S. J. Stoneburner; L. Gagliardi; B. Smit 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 28, p. 15135-15144. DOI : 10.1021/acs.jpcc.7b02302.

Introduction: Carbon Capture and Separation

J. G. Vitillo; B. Smit; L. Gagliardi 

Chemical Reviews. 2017. Vol. 117, num. 14, p. 9521-9523. DOI : 10.1021/acs.chemrev.7b00403.

Computational development of the nanoporous materials genome

P. G. Boyd; Y. Lee; B. Smit 

Nature Reviews Materials. 2017. Vol. 2, num. 8, p. 17037. DOI : 10.1038/natrevmats.2017.37.

Xenon Recovery at Room Temperature using Metal-Organic Frameworks

S. K. Elsaidi; D. Ongari; W. Xu; M. H. Mohamed; M. Haranczyk et al. 

Chemistry-A European Journal. 2017. Vol. 23, num. 45, p. 10758-10762. DOI : 10.1002/chem.201702668.

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

B. Vlaisavljevich; J. Huck; Z. Hulvey; K. Lee; J. A. Mason et al. 

Journal Of Physical Chemistry A. 2017. Vol. 121, num. 21, p. 4139-4151. DOI : 10.1021/acs.jpca.7b00076.

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Y. M. Lin; B. Smit 

Acs Catalysis. 2017. Vol. 7, num. 6, p. 3940-3948. DOI : 10.1021/acscatal.7b00712.

Effects of Pore and Cage Topology on the Thermodynamics of n-Alkane Adsorption at Bronsted Protons in Zeolites at High Temperature

A. Janda; B. Vlaisavljevich; B. Smit; L-C. Lin; A. T. Bell 

Journal Of Physical Chemistry C. 2017. Vol. 121, num. 3, p. 1618-1638. DOI : 10.1021/acs.jpcc.6b09703.

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas

E. Braun; A. F. Zurhelle; W. Thijssen; S. K. Schnell; L-C. Lin et al. 

Molecular Systems Design & Engineering. 2016. Vol. 1, num. 2, p. 175-188. DOI : 10.1039/c6me00043f.

Cutting the cost of carbon capture: a case for carbon capture and utilization

L. Joos; J. M. Huck; V. Van Speybroeck; B. Smit 

Faraday Discussions. 2016. Vol. 192, p. 391-414. DOI : 10.1039/c6fd00031b.

Carbon Capture and Storage: introductory lecture

B. Smit 

Faraday Discussions. 2016. Vol. 192, p. 9-25. DOI : 10.1039/c6fd00148c.

Controlled creation and displacement of charged domain walls in ferroelectric thin films

L. Feigl; T. Sluka; L. J. Mcgilly; A. Crassous; C. S. Sandu et al. 

Scientific Reports. 2016. Vol. 6, p. 31323. DOI : 10.1038/srep31323.

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

M. Witman; S. Ling; S. Anderson; L. Tong; K. C. Stylianou et al. 

Chemical Science. 2016. Vol. 7, num. 9, p. 6263-6272. DOI : 10.1039/c6sc01477a.

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

G. W. Mann; K. Lee; M. Cococcioni; B. Smit; J. B. Neaton 

Journal Of Chemical Physics. 2016. Vol. 144, num. 17, p. 174104. DOI : 10.1063/1.4947240.

Pre-transition effects mediate forces of assembly between transmembrane proteins

S. Katira; K. K. Mandadapu; S. Vaikuntanathan; B. Smit; D. Chandler 

Elife. 2016. Vol. 5, p. e13150. DOI : 10.7554/eLife.13150.

Effects of Zeolite Structural Confinement on Adsorption Thermodynamics and Reaction Kinetics for Monomolecular Cracking and Dehydrogenation of n-Butane

A. Janda; B. Vlaisavljevich; L-C. Lin; B. Smit; A. T. Bell 

Journal Of The American Chemical Society. 2016. Vol. 138, num. 14, p. 4739-4756. DOI : 10.1021/jacs.5b11355.

pyIAST: Ideal adsorbed solution theory (IAST) Python package

C. M. Simon; B. Smit; M. Haranczyk 

Computer Physics Communications. 2016. Vol. 200, p. 364-380. DOI : 10.1016/j.cpc.2015.11.016.

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

E. Braun; J. J. Chen; S. K. Schnell; L-C. Lin; J. A. Reimer et al. 

Angewandte Chemie-International Edition. 2015. Vol. 54, num. 48, p. 14349-14352. DOI : 10.1002/anie.201506865.

Understanding Small-Molecule Interactions in Metal-Organic Frameworks: Coupling Experiment with Theory

J. S. Lee; B. Vlaisavljevich; D. K. Britt; C. M. Brown; M. Haranczyk et al. 

Advanced Materials. 2015. Vol. 27, num. 38, p. 5785-5796. DOI : 10.1002/adma.201500966.

Systematic Tuning and Multifunctionalization of Covalent Organic Polymers for Enhanced Carbon Capture

Z. Xiang; R. Mercado; J. M. Huck; H. Wang; Z. Guo et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 41, p. 13301-13307. DOI : 10.1021/jacs.5b06266.

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

A. Janda; B. Vlaisavljevich; L-C. Lin; S. M. Sharada; B. Smit et al. 

Journal Of Physical Chemistry C. 2015. Vol. 119, num. 19, p. 10427-10438. DOI : 10.1021/acs.jpcc.5b01715.

What Are the Best Materials To Separate a Xenon/Krypton Mixture?

C. M. Simon; R. Mercado; S. K. Schnell; B. Smit; M. Haranczyk 

Chemistry Of Materials. 2015. Vol. 27, num. 12, p. 4459-4475. DOI : 10.1021/acs.chemmater.5b01475.

Screening Materials Relevant for Energy Technologies

B. Smit 

Chimia. 2015. Vol. 69, num. 5, p. 248-252. DOI : 10.2533/chimia.2015.248.

Energypolis: Chemistry for Energy

B. Smit 

Chimia. 2015. Vol. 69, num. 5, p. 245.

Carbon capture turned upside down: high-temperature adsorption & low-temperature desorption (HALD)

L. Joos; K. Lejaeghere; J. M. Huck; V. Van Speybroeck; B. Smit 

Energy & Environmental Science. 2015. Vol. 8, num. 8, p. 2480-2491. DOI : 10.1039/c5ee01690h.

CO2 induced phase transitions in diamine-appended metal-organic frameworks

B. Vlaisavljevich; S. O. Odoh; S. K. Schnell; A. L. Dzubak; K. Lee et al. 

Chemical Science. 2015. Vol. 6, num. 9, p. 5177-5185. DOI : 10.1039/c5sc01828e.

Critical Factors Driving the High Volumetric Uptake of Methane in Cu-3(btc)(2)

Z. Hulvey; B. Vlaisavljevich; J. A. Mason; E. Tsivion; T. P. Dougherty et al. 

Journal Of The American Chemical Society. 2015. Vol. 137, num. 33, p. 10816-10825. DOI : 10.1021/jacs.5b06657.

In Silico Discovery of High Deliverable Capacity Metal Organic Frameworks

Y. Bao; R. L. Martin; C. M. Simon; M. Haranczyk; B. Smit et al. 

Journal Of Physical Chemistry C. 2015. Vol. 119, num. 1, p. 186-195. DOI : 10.1021/jp5123486.

The materials genome in action: identifying the performance limits for methane storage

C. M. Simon; J. Kim; D. A. Gomez-Gualdron; J. S. Camp; Y. G. Chung et al. 

Energy & Environmental Science. 2015. Vol. 8, num. 4, p. 1190-1199. DOI : 10.1039/c4ee03515a.

PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation

C-K. Lee; C-W. Pao; B. Smit 

Journal Of Physical Chemistry B. 2015. Vol. 119, num. 10, p. 3999-4008. DOI : 10.1021/jp511277c.

Small-Molecule Adsorption in Open-Site Metal-Organic Frameworks: A Systematic Density Functional Theory Study for Rational Design

K. Lee; J. D. Howe; L-C. Lin; B. Smit; J. B. Neaton 

Chemistry Of Materials. 2015. Vol. 27, num. 3, p. 668-678. DOI : 10.1021/cm502760q.

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

T. M. Mcdonald; J. A. Mason; X. Kong; E. D. Bloch; D. Gygi et al. 

Nature. 2015. Vol. 519, num. 7543, p. 303-+. DOI : 10.1038/nature14327.

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

E. D. Bloch; M. R. Hudson; J. A. Mason; S. Chavan; V. Crocella et al. 

Journal of the American Chemical Society. 2014. Vol. 136, p. 10752-10761. DOI : 10.1021/ja505318p.

Toward a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

F. Yan; M. Lartey; K. Jariwala; S. Bowser; K. Damodaran et al. 

Journal Of Physical Chemistry B. 2014. Vol. 118, num. 47, p. 13609-13620. DOI : 10.1021/jp506972w.

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal-organic frameworks

D. Feng; K. Wang; Z. Wei; Y-P. Chen; C. M. Simon et al. 

Nature Communications. 2014. Vol. 5. DOI : 10.1038/ncomms6723.

A hybrid absorption-adsorption method to efficiently capture carbon

H. Liu; B. Liu; L-C. Lin; G. Chen; Y. Wu et al. 

Nature Communications. 2014. Vol. 5. DOI : 10.1038/ncomms6147.

In Silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

R. L. Martin; C. M. Simon; B. Medasani; D. K. Britt; B. Smit et al. 

Journal Of Physical Chemistry C. 2014. Vol. 118, num. 41, p. 23790-23802. DOI : 10.1021/jp507152j.

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M-2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

W. L. Queen; M. R. Hudson; E. D. Bloch; J. A. Mason; M. I. Gonzalez et al. 

Chemical Science. 2014. Vol. 5, num. 12, p. 4569-4581. DOI : 10.1039/c4sc02064b.

Evaluating different classes of porous materials for carbon capture

J. M. Huck; L-C. Lin; A. H. Berger; M. N. Shahrak; R. L. Martin et al. 

Energy & Environmental Science. 2014. Vol. 7, num. 12, p. 4132-4146. DOI : 10.1039/c4ee02636e.

Optimizing nanoporous materials for gas storage

C. M. Simon; J. Kim; L. C. Lin; R. L. Martin; M. Haranczyk et al. 

Physical Chemistry Chemical Physics. 2014. Vol. 16, num. 12, p. 5499-5513. DOI : 10.1039/c3cp55039g.

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

S. N. Maximoff; B. Smit 

Nature Communications. 2014. Vol. 5, p. 4032. DOI : 10.1038/ncomms5032.

On the Flexibility of Metal-Organic Frameworks

L. Sarkisov; R. L. Martin; M. Haranczyk; B. Smit 

Journal of the American Chemical Society. 2014. Vol. 136, num. 6, p. 2228-2231. DOI : 10.1021/ja411673b.

In silico Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

R. L. Martin; C. M. Simon; B. Smit; M. Haranczyk 

Journal of the American Chemical Society. 2014. Vol. 136, num. 13, p. 5006-5022. DOI : 10.1021/ja4123939.

Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N-2 and CH4

K. Lee; W. C. Isley; A. L. Dzubak; P. Verma; S. J. Stoneburner et al. 

Journal of the American Chemical Society. 2014. Vol. 136, num. 2, p. 698-704. DOI : 10.1021/ja4102979.

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

R. Poloni; K. Lee; R. F. Berger; B. Smit; J. B. Neaton 

Journal of Physical Chemistry Letters. 2014. Vol. 5, num. 5, p. 861-865. DOI : 10.1021/jz500202x.

Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations

J. Kim; L. C. Lin; K. Lee; J. B. Neaton; B. Smit 

Journal of Physical Chemistry C. 2014. Vol. 118, num. 5, p. 2693-2701. DOI : 10.1021/jp412368m.

CO2 Adsorption in Fe-2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

J. Borycz; L. C. Lin; E. D. Bloch; J. Kim; A. L. Dzubak et al. 

Journal of Physical Chemistry C. 2014. Vol. 118, num. 23, p. 12230-12240. DOI : 10.1021/jp500313j.

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

L. C. Lin; K. Lee; L. Gagliardi; J. B. Neaton; B. Smit 

Journal of Chemical Theory and Computation. 2014. Vol. 10, num. 4, p. 1477-1488. DOI : 10.1021/ct500094w.

Small scale membrane mechanics

P. Rangamani; A. Benjamini; A. Agrawal; B. Smit; D. Steigmann et al. 

Biomechanics and Modeling in Mechanobiology. 2014. Vol. 13, num. 4, p. 697-711. DOI : 10.1007/s10237-013-0528-6.

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Z. Sun; L. C. Lin; X. Peng; B. Smit 

Aiche Journal. 2014. Vol. 60, num. 6, p. 2314-2323. DOI : 10.1002/aic.14467.

Lipid mediated packing of transmembrane helices – a dissipative particle dynamics study

A. Benjamini; B. Smit 

Soft Matter. 2013. Vol. 9, num. 9, p. 2673-2683. DOI : 10.1039/c2sm27165f.

Mapping of Functional Groups in Metal-Organic Frameworks

X. Q. Kong; H. X. Deng; F. Y. Yan; J. Kim; J. A. Swisher et al. 

Science. 2013. Vol. 341, num. 6148, p. 882-885. DOI : 10.1126/science.1238339.