Nanoporous Materials Genome Center

  • 207 Pleasant Street SE

    55455 Minneapolis

    United States

Research Output

Filter
Article
2020

One-dimensional intergrowths in two-dimensional zeolite nanosheets and their effect on ultra-selective transport

Kumar, P., Kim, D. W., Rangnekar, N., Xu, H., Fetisov, E. O., Ghosh, S., Zhang, H., Xiao, Q., Shete, M., Siepmann, J. I., Dumitrica, T., Mccool, B., Tsapatsis, M. & Mkhoyan, K. A., Apr 1 2020, In : Nature Materials. 19, 4, p. 443-449

Research output: Contribution to journalArticle

2 Scopus citations
2019

A quantitative study of the structure–activity relationship in hierarchical zeolites using liquid-phase reactions

Xu, D., Abdelrahman, O., Ahn, S. H., Guefrachi, Y., Kuznetsov, A., Ren, L., Hwang, S., Khaleel, M., Al Hassan, S., Liu, D., Hong, S. B., Dauenhauer, P. & Tsapatsis, M., Mar 2019, In : AIChE Journal. 65, 3, p. 1067-1075 9 p.

Research output: Contribution to journalArticle

Open Access
7 Scopus citations

Dehydra-Decyclization of Tetrahydrofuran on H-ZSM5: Mechanisms, Pathways, and Transition State Entropy

Li, S., Abdelrahman, O. A., Kumar, G., Tsapatsis, M., Vlachos, D. G., Caratzoulas, S. & Dauenhauer, P. J., Jan 1 2019, In : ACS Catalysis. 9, 11, p. 10279-10293 15 p.

Research output: Contribution to journalArticle

1 Scopus citations

Is the Inversion of Phosphorus Trihalides (PF 3 , PCl 3 , PBr 3 , and PI 3 ) a Diradical Process?

Varga, Z., Verma, P. & Truhlar, D. G., Oct 1 2019, In : Journal of Physical Chemistry A. 123, 1, p. 301-312 12 p.

Research output: Contribution to journalArticle

2 Scopus citations

Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation

Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C. J., Siepmann, J. I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

Research output: Contribution to journalArticle

3 Scopus citations
2018

A 2,2′-bipyridine-containing covalent organic framework bearing rhenium(i) tricarbonyl moieties for CO2 reduction

Popov, D. A., Luna, J. M., Orchanian, N. M., Haiges, R., Downes, C. A. & Marinescu, S. C., Jan 1 2018, In : Dalton Transactions. 47, 48, p. 17450-17460 11 p.

Research output: Contribution to journalArticle

12 Scopus citations

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

Stoneburner, S. J. & Gagliardi, L., Oct 4 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22345-22351 7 p.

Research output: Contribution to journalArticle

3 Scopus citations

Anomaly in the Chain Length Dependence of n-Alkane Diffusion in ZIF-4 Metal-Organic Frameworks

Hwang, S., Gopalan, A., Hovestadt, M., Piepenbreier, F., Chmelik, C., Hartmann, M., Snurr, R. & Kärger, J., 2018, In : Molecules. 23, 3

Research output: Contribution to journalArticle

Open Access
3 Scopus citations

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., Jan 1 2018, In : Chemical Science. 9, 19, p. 4477-4482 6 p.

Research output: Contribution to journalArticle

Open Access
45 Scopus citations

C2 adsorption in zeolites:: In silico screening and sensitivity to molecular models

Shah, M. S., Fetisov, E. O., Tsapatsis, M. & Siepmann, I., Aug 2018, In : Molecular Systems Design and Engineering. 3, 4, p. 619-626 8 p.

Research output: Contribution to journalArticle

12 Scopus citations

Cerium Metal-Organic Framework for Photocatalysis

Wu, X., Gagliardi, L. & Truhlar, D. G., Jun 27 2018, In : Journal of the American Chemical Society. 140, 25, p. 7904-7912 9 p.

Research output: Contribution to journalArticle

52 Scopus citations

Charge Delocalization and Bulk Electronic Conductivity in the Mixed-Valence Metal–Organic Framework Fe(1,2,3-triazolate) 2 (BF 4 ) x

Park, J. G., Aubrey, M. L., Oktawiec, J., Chakarawet, K., Darago, L. E., Grandjean, F., Long, G. J. & Long, J. R., 2018, In : Journal of the American Chemical Society. 140, 27, p. 8526-8534 9 p.

Research output: Contribution to journalArticle

31 Scopus citations

Control of Electronic Structure and Conductivity in Two-Dimensional Metal–Semiquinoid Frameworks of Titanium, Vanadium, and Chromium

Ziebel, M. E., Darago, L. E. & Long, J. R., 2018, In : Journal of the American Chemical Society. 140, 8, p. 3040-3051 12 p.

Research output: Contribution to journalArticle

24 Scopus citations

Cooperative Catalysis by Surface Lewis Acid/Silanol for Selective Fructose Etherification on Sn-SPP Zeolite

Josephson, T. R., Dejaco, R. F., Pahari, S., Ren, L., Guo, Q., Tsapatsis, M., Siepmann, J. I., Vlachos, D. G. & Caratzoulas, S., Oct 5 2018, In : ACS Catalysis. 8, 10, p. 9056-9065 10 p.

Research output: Contribution to journalArticle

2 Scopus citations

Direct Synthesis and Pseudomorphic Transformation of Mixed Metal Oxide Nanostructures with Non-Close-Packed Hollow Sphere Arrays

Liu, Z., Zhao, W., Kumar, P., Li, X., Al Wahedi, Y., Mkhoyan, K. A., Tsapatsis, M. & Stein, A., Nov 26 2018, In : Angewandte Chemie - International Edition. 57, 48, p. 15707-15711 5 p.

Research output: Contribution to journalArticle

Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules

Tang, D., Wu, Y., Verploegh, R. J. & Sholl, D. S., 2018, In : ChemSusChem. 11, 9, p. 1567-1575 9 p.

Research output: Contribution to journalArticle

12 Scopus citations

Environmental Evaluation of the Improvements for Industrial Scaling of Zeolite Membrane Manufacturing by Life Cycle Assessment

Navajas, A., Mittal, N., Rangnekar, N., Zhang, H., Cornejo, A., Gandía, L. M. & Tsapatsis, M., Nov 5 2018, In : ACS Sustainable Chemistry and Engineering. 6, 11, p. 15773-15780 8 p.

Research output: Contribution to journalArticle

3 Scopus citations

Ferromagnetism and Half-Metallicity in a High-Band-Gap Hexagonal Boron Nitride System

Choudhuri, I. & Pathak, B., Jan 5 2018, In : ChemPhysChem. 19, 1, p. 153-161 9 p.

Research output: Contribution to journalArticle

7 Scopus citations

First principles Monte Carlo simulations of unary and binary adsorption: CO 2 , N 2 , and H 2 O in Mg-MOF-74

Fetisov, E. O., Shah, M. S., Long, J. R., Tsapatsis, M. & Siepmann, J. I., 2018, In : Chemical Communications. 54, 77, p. 10816-10819 4 p.

Research output: Contribution to journalArticle

9 Scopus citations

High Curie temperature and half-metallicity in an atomically thin main group-based boron phosphide system: long range ferromagnetism

Bhattacharyya, G., Choudhuri, I. & Pathak, B., Jan 1 2018, In : Physical Chemistry Chemical Physics. 20, 35, p. 22877-22889 13 p.

Research output: Contribution to journalArticle

9 Scopus citations

Hyper Open-Shell Excited Spin States of Transition-Metal Compounds: FeF2, FeF2⋯Ethane, and FeF2⋯Ethylene

Verma, P., Varga, Z. & Truhlar, D. G., Mar 8 2018, In : Journal of Physical Chemistry A. 122, 9, p. 2563-2579 17 p.

Research output: Contribution to journalArticle

5 Scopus citations

Modeling Amorphous Microporous Polymers for CO 2 Capture and Separations

Kupgan, G., Abbott, L. J., Hart, K. E. & Colina, C. M., 2018, In : Chemical Reviews. 118, 11, p. 5488-5538 51 p.

Research output: Contribution to journalArticle

50 Scopus citations

Photoexcited Naphthalene Diimide Radical Anion Linking the Nodes of a Metal–Organic Framework: A Heterogeneous Super-reductant

Goswami, S., Nelson, J. N., Islamoglu, T., Wu, Y-L., Farha, O. K. & Wasielewski, M. R., 2018, In : Chemistry of Materials. 30, 8, p. 2488-2492 5 p.

Research output: Contribution to journalArticle

9 Scopus citations

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Islamoglu, T., Ortuño, M. A., Proussaloglou, E., Howarth, A. J., Vermeulen, N. A., Atilgan, A., Asiri, A. M., Cramer, C. J. & Farha, O. K., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1949-1953 5 p.

Research output: Contribution to journalArticle

52 Scopus citations

Probing charge transfer characteristics in a donor–acceptor metal–organic framework by Raman spectroelectrochemistry and pressure-dependence studies

Usov, P. M., Leong, C. F., Chan, B., Hayashi, M., Kitagawa, H., Sutton, J. J., Gordon, K. C., Hod, I., Farha, O. K., Hupp, J. T., Addicoat, M., Kuc, A. B., Heine, T. & D’Alessandro, D. M., 2018, In : Physical Chemistry Chemical Physics. 20, 40, p. 25772-25779 8 p.

Research output: Contribution to journalArticle

9 Scopus citations
21 Scopus citations

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Engelage, E., Schulz, N., Heinen, F., Huber, S. M., Truhlar, D. G. & Cramer, C., Oct 26 2018, In : Chemistry - A European Journal. 24, 60, p. 15983-15987 5 p.

Research output: Contribution to journalArticle

17 Scopus citations

Revised M06 density functional for main-group and transition-metal chemistry

Wang, Y., Verma, P., Jin, X., Truhlar, D. G. & He, X., Oct 9 2018, In : Proceedings of the National Academy of Sciences of the United States of America. 115, 41, p. 10257-10262 6 p.

Research output: Contribution to journalArticle

Open Access
15 Scopus citations

Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies

Singh, M. K., Rajeshkumar, T., Kumar, R., Singh, S. K. & Rajaraman, G., Feb 19 2018, In : Inorganic Chemistry. 57, 4, p. 1846-1858 13 p.

Research output: Contribution to journalArticle

12 Scopus citations
18 Scopus citations

Toward a Charged Homo[2]catenane Employing Diazaperopyrenium Homophilic Recognition

Gong, X., Zhou, J., Hartlieb, K. J., Miller, C., Li, P., Farha, O. K., Hupp, J. T., Young, R. M., Wasielewski, M. R. & Stoddart, J. F., 2018, In : Journal of the American Chemical Society. 140, 21, p. 6540-6544 5 p.

Research output: Contribution to journalArticle

4 Scopus citations

Tunable Crystallinity and Charge Transfer in Two-Dimensional G-Quadruplex Organic Frameworks

Wu, Y-L., Bobbitt, N. S., Logsdon, J. L., Powers-Riggs, N. E., Nelson, J. N., Liu, X., Wang, T. C., Snurr, R. Q., Hupp, J. T., Farha, O. K., Hersam, M. C. & Wasielewski, M. R., 2018, In : Angewandte Chemie - International Edition. 57, 15, p. 3985-3989 5 p.

Research output: Contribution to journalArticle

Open Access
9 Scopus citations

Tuning Binding Tendencies of Small Molecules in Metal–Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization

You, W., Liu, Y., Howe, J. D., Tang, D. & Sholl, D. S., 2018, In : Journal of Physical Chemistry C. 122, 48, p. 27486-27494 9 p.

Research output: Contribution to journalArticle

5 Scopus citations

Understanding the Reactive Adsorption of H2S and CO2 in Sodium-Exchanged Zeolites

Fetisov, E. O., Shah, M. S., Knight, C., Tsapatsis, M. & Siepmann, J. I., Feb 19 2018, In : ChemPhysChem. 19, 4, p. 512-518 7 p.

Research output: Contribution to journalArticle

5 Scopus citations
2017

[OsF6]x−: Molecular Models for Spin-Orbit Entangled Phenomena

Pedersen, K. S., Woodruff, D. N., Singh, S. K., Tressaud, A., Durand, E., Atanasov, M., Perlepe, P., Ollefs, K., Wilhelm, F., Mathonière, C., Neese, F., Rogalev, A., Bendix, J. & Clérac, R., Jan 1 2017, In : Chemistry - A European Journal. 23, 47, p. 11244-11248 5 p.

Research output: Contribution to journalArticle

8 Scopus citations

A Pareto Algorithm for Efficient De Novo Design of Multi-functional Molecules

Daeyaert, F. & Deem, M. W., 2017, In : Molecular Informatics. 36, 1-2

Research output: Contribution to journalArticle

6 Scopus citations

Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

Witte, J., Mardirossian, N., Neaton, J. B. & Head-Gordon, M., 2017, In : Journal of Chemical Theory and Computation. 13, 5, p. 2043-2052 10 p.

Research output: Contribution to journalArticle

23 Scopus citations

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

42 Scopus citations

Band gap opening in stanene induced by patterned B-N doping

Garg, P., Choudhuri, I., Mahata, A. & Pathak, B., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 5, p. 3660-3669 10 p.

Research output: Contribution to journalArticle

22 Scopus citations
Open Access
8 Scopus citations
22 Scopus citations

Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

Stoneburner, S. J., Livermore, V., McGreal, M. E., Yu, D., Vogiatzis, K. D., Snurr, R. Q. & Gagliardi, L., May 18 2017, In : Journal of Physical Chemistry C. 121, 19, p. 10463-10469 7 p.

Research output: Contribution to journalArticle

12 Scopus citations

Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation

Chung, Y. G., Bai, P., Haranczyk, M., Leperi, K. T., Li, P., Zhang, H., Wang, T. C., Duerinck, T., You, F., Hupp, J. T., Farha, O. K., Siepmann, J. I. & Snurr, R. Q., Aug 8 2017, In : Chemistry of Materials. 29, 15, p. 6315-6328 14 p.

Research output: Contribution to journalArticle

Open Access
23 Scopus citations

Deconstructing the Confinement Effect upon the Organization and Dynamics of Water in Hydrophobic Nanoporous Materials: Lessons Learned from Zeolites

Zhou, T., Bai, P., Siepmann, J. I. & Clark, A. E., Oct 12 2017, In : Journal of Physical Chemistry C. 121, 40, p. 22015-22024 10 p.

Research output: Contribution to journalArticle

8 Scopus citations

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

Witte, J., Neaton, J. B. & Head-Gordon, M., 2017, In : The Journal of Chemical Physics. 146, 23

Research output: Contribution to journalArticle

11 Scopus citations

Effect on catecholase activity and interaction with biomolecules of metal complexes containing differently tuned 5-substituted ancillary tetrazolato ligands

Saha, M., Malviya, N., Das, M., Choudhuri, I., Mobin, S. M., Pathak, B. & Mukhopadhyay, S., Jan 1 2017, In : Polyhedron. 121, p. 155-171 17 p.

Research output: Contribution to journalArticle

5 Scopus citations

Electrocatalytic Metal-Organic Frameworks for Energy Applications

Downes, C. A. & Marinescu, S. C., 2017, In : ChemSusChem. 10, 22, p. 4374-4392 19 p.

Research output: Contribution to journalArticle

Open Access
62 Scopus citations