LSMO Publications

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

S. Falletta; P. Gono; Z. Guo; S. Kampouri; K. C. Stylianou et al. 

Journal Of Materials Chemistry A. 2020-10-21. Vol. 8, num. 39, p. 20493-20502. DOI : 10.1039/d0ta06028c.

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells

H. Lu; Y. Liu; P. Ahlawat; A. Mishra; W. R. Tress et al. 

Science. 2020-10-02. Vol. 370, num. 6512, p. eabb8985. DOI : 10.1126/science.abb8985.

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

M. Fumanal; C. Corminboeuf; B. Smit; I. Tavernelli 

Physical Chemistry Chemical Physics. 2020-09-21. Vol. 22, num. 35, p. 19512-19521. DOI : 10.1039/d0cp03899g.

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites

F. Jahanbakhshi; M. Mladenovic; E. Kneschaurek; L. Merten; M. C. Gelvez-Rueda et al. 

Journal Of Materials Chemistry A. 2020-09-14. Vol. 8, num. 34, p. 17732-17740. DOI : 10.1039/d0ta05022a.

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

S. P. Huber; S. Zoupanos; M. Uhrin; L. Talirz; L. Kahle et al. 

Scientific Data. 2020-09-08. Vol. 7, num. 1, p. 300. DOI : 10.1038/s41597-020-00638-4.

Near-Enantiopure Trimerization of 9-Ethynylphenanthrene on a Chiral Metal Surface

S. Stolz; A. V. Yakutovich; J. Prinz; T. Dienel; C. A. Pignedoli et al. 

Angewandte Chemie-International Edition. 2020-08-13. DOI : 10.1002/anie.202006844.

Preparation of Highly Porous Metal-Organic Framework Beads for Metal Extraction from Liquid Streams

S. Yang; L. Peng; O. A. Syzgantseva; O. Trukhina; I. Kochetygov et al. 

Journal Of The American Chemical Society. 2020-08-05. Vol. 142, num. 31, p. 13415-13425. DOI : 10.1021/jacs.0c02371.

Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties

M. C. Gelvez-Rueda; P. Ahlawat; L. Merten; F. Jahanbakhshi; M. Mladenovic et al. 

Advanced Functional Materials. 2020-07-19.  p. 2003428. DOI : 10.1002/adfm.202003428.

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

K. S. Deeg; D. D. Borges; D. Ongari; N. Rampal; L. Talirz et al. 

Acs Applied Materials & Interfaces. 2020-05-13. Vol. 12, num. 19, p. 21559-21568. DOI : 10.1021/acsami.0c01659.

Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks

S. L. Anderson; D. Tiana; C. P. Ireland; G. Capano; M. Fumanal et al. 

Chemical Science. 2020-04-28. Vol. 11, num. 16, p. 4164-4170. DOI : 10.1039/d0sc00740d.

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in-situ Generated Copper Nanoparticles

F. P. Kinik; T. N. Nguyen; M. Mensi; C. P. Ireland; K. C. Stylianou et al. 

Chemcatchem. 2020-04-06. DOI : 10.1002/cctc.202000150.

Tuning ferromagnetism at room temperature by visible light

B. Nafradi; P. Szirmai; M. Spina; A. Pisoni; X. Mettan et al. 

Proceedings Of The National Academy Of Sciences Of The United States Of America. 2020-03-24. Vol. 117, num. 12, p. 6417-6423. DOI : 10.1073/pnas.1915370117.

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

G. Bauer; D. Ongari; D. Tiana; P. Gäumann; T. Rohrbach et al. 

Nature Communications. 2020-02-26. Vol. 11, num. 1, p. s41467-020-14828-6. DOI : 10.1038/s41467-020-14828-6.

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

G. Capano; F. Ambrosio; S. Kampouri; K. C. Stylianou; A. Pasquarello et al. 

Journal Of Physical Chemistry C. 2020-02-20. Vol. 124, num. 7, p. 4065-4072. DOI : 10.1021/acs.jpcc.9b09453.

A novel integrated Cr(vi) adsorption–photoreduction system using [email protected] composite beads

B. Valizadeh; T. N. Nguyen; S. Kampouri; D. T. Sun; M. D. Mensi et al. 

Journal of Materials Chemistry. 2020. Vol. A8, num. 19, p. 9629-9637. DOI : 10.1039/D0TA01046D.

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

A. Ortega-Guerrero; M. Fumanal; G. Capano; I. Tavernelli; B. Smit 

Chemistry of Materials. 2020. Vol. 32, num. 10, p. 4194-4204. DOI : 10.1021/acs.chemmater.0c00356.

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

A. A. Ortega Guerrero; M. Fumanal Quintana; G. Capano; B. Smit 

The Journal of Physical Chemistry. 2020. Vol. 124, num. 39, p. 21751-21760. DOI : 10.1021/acs.jpcc.0c06885.

Geometric landscapes for material discovery within energy–structure–function maps

S. M. Moosavi; H. Xu; L. Chen; A. I. Cooper; B. Smit 

Chemical Science. 2020. Vol. 11, num. 21, p. 5423-5433. DOI : 10.1039/D0SC00049C.

Understanding the diversity of the metal-organic framework ecosystem

S. M. Moosavi; A. Nandy; K. M. Jablonka; D. Ongari; J. P. Janet et al. 

Nature Communications. 2020. Vol. 11, num. 4068, p. 1-10. DOI : 10.1038/s41467-020-17755-8.

The Role of Machine Learning in the Understanding and Design of Materials

S. M. Moosavi; K. M. Jablonka; B. Smit 

Journal of the American Chemical Society. 2020. DOI : 10.1021/jacs.0c09105.

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

J. Maul; D. Ongari; S. M. Moosavi; B. Smit; A. Erba 

The Journal of Physical Chemistry Letters. 2020. Vol. 11, num. 20, p. 8543-8548. DOI : 10.1021/acs.jpclett.0c02762.

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

K. M. Jablonka; D. Ongari; S. M. Moosavi; B. Smit 

Chemical Reviews. 2020. Vol. 120, num. 16, p. 8066-8129. DOI : 10.1021/acs.chemrev.0c00004.

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

M. Fumanal; A. Ortega‐Guerrero; K. M. Jablonka; B. Smit; I. Tavernelli 

Advanced Functional Materials. 2020.  p. 2003792. DOI : 10.1002/adfm.202003792.

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

M. Fumanal; G. Capano; S. Barthel; B. Smit; I. Tavernelli 

Journal of Materials Chemistry. 2020. Vol. A8, num. 8, p. 4473-4482. DOI : 10.1039/C9TA13506E.

Degradation of plastic materials into terephthalic acid (tpa), ethylene glycol and/or other monomers that form the plastic materials

S. L. Anderson; C. P. Ireland; B. Smit; K. Stylianou 

WO2020173961.

2020.

Light-active Metal-Organic Frameworks for Photocatalytic Hydrogen Evolution.

S. Kampouri / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Shape Engineering of Metal-Organic Frameworks via [email protected] Composite Fabrication

B. Valizadeh / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Accelerated Discovery of Metal-Organic Frameworks (MOFs) For Energy Related Applications

A. Chidambaram / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

S. Moosavi / B. Smit (Dir.)  

Lausanne, EPFL, 2020. 

Metal organic frameworks and methods for using thereof

K. Stylianou; B. Smit; F. Ebrahim; N. T. Nguyen; S. Shyshkanov et al. 

EP3599239.

2020.

Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

P. G. Boyd; A. Chidambaram; E. Garcia-Diez; C. P. Ireland; T. D. Daff et al. 

Nature. 2019-12-12. Vol. 576, num. 7786, p. 253-+. DOI : 10.1038/s41586-019-1798-7.

Discovery of a self-healing catalyst for the hydrolytic dehydrogenation of ammonia borane

F. P. Kinik; T. N. Nguyen; E. Oveisi; B. Valizadeh; F. M. Ebrahim et al. 

Journal Of Materials Chemistry A. 2019-11-07. Vol. 7, num. 41, p. 23830-23837. DOI : 10.1039/c9ta02123j.

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.

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

M. Witman; D. Gidon; D. B. Graves; B. Smit; A. Mesbah 

Plasma Sources Science and Technology. 2019-09-24. Vol. 28, num. 9, p. 095019. DOI : 10.1088/1361-6595/ab3c15.

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.

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

D. Ongari; Y. M. Liu; B. Smit 

ACS Applied Materials & Interfaces. 2019-08-27. Vol. 11, num. 38, p. 34777-34786. DOI : 10.1021/acsami.9b13357.

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.

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.

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.

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.

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.

From structure to application: studies on adenine-, pyrene- and lanthanide-based metal-organic frameworks

A. Gladysiak / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2019. 

Photocatalytic system comprising a titanium-based mof

K. Stylianou; B. Smit; S. Kampouri; C. P. Ireland; N. T. Nguyen 

WO2019038607; EP3424594.

2019.

Selective adsorption of carbon dioxide by a metal-organic framework

K. Stylianou; B. Smit; A. Chidambaram; P. Boyd; T. Woo 

WO2019202105.

2019.

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. 

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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. 2016-08-10. Vol. 6, p. 31323. DOI : 10.1038/srep31323.

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.

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.