Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)

2017

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., 2017, In: Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journal › Article › peer-review

94 Scopus citations

Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

Verma, P. & Truhlar, D. G., 2017, In: Physical Chemistry Chemical Physics. 19, 20, p. 12898-12912 15 p.

Research output: Contribution to journal › Article › peer-review

42 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 journal › Article › peer-review

18 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 journal › Article › peer-review

Open Access

61 Scopus citations

Hydrogen Sulfide Capture: From Absorption in Polar Liquids to Oxide, Zeolite, and Metal-Organic Framework Adsorbents and Membranes

Shah, M. S., Tsapatsis, M. & Siepmann, J. I., Jul 26 2017, In: Chemical Reviews. 117, 14, p. 9755-9803 49 p.

Research output: Contribution to journal › Review article › peer-review

424 Scopus citations

Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

Tiriolo, R., Rangnekar, N., Zhang, H., Shete, M., Bai, P., Nelson, J., Karapetrova, E., Macosko, C. W., Siepmann, J. I., Lamanna, E., Lavano, A. & Tsapatsis, M., Jul 5 2017, In: Advanced Functional Materials. 27, 25, 1700864.

Research output: Contribution to journal › Article › peer-review

Open Access

10 Scopus citations

Ultra-selective high-flux membranes from directly synthesized zeolite nanosheets

Jeon, M. Y., Kim, D., Kumar, P., Lee, P. S., Rangnekar, N., Bai, P., Shete, M., Elyassi, B., Lee, H. S., Narasimharao, K., Basahel, S. N., Al-Thabaiti, S., Xu, W., Cho, H. J., Fetisov, E. O., Thyagarajan, R., Dejaco, R. F., Fan, W., Mkhoyan, K. A., Siepmann, J. I., & 1 othersTsapatsis, M., Mar 30 2017, In: Nature. 543, 7647, p. 690-694 5 p.

Research output: Contribution to journal › Article › peer-review

421 Scopus citations

2016

Accelerated Computational Analysis of Metal-Organic Frameworks for Oxidation Catalysis

Vogiatzis, K. D., Haldoupis, E., Xiao, D. J., Long, J. R., Siepmann, J. I. & Gagliardi, L., Aug 25 2016, In: Journal of Physical Chemistry C. 120, 33, p. 18707-18712 6 p.

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Adsorbate-Induced Changes in Magnetic Interactions in Fe₂(dobdc) with Adsorbed Hydrocarbon Molecules

Verma, P., Maurice, R. & Truhlar, D. G., May 12 2016, In: Journal of Physical Chemistry C. 120, 18, p. 9933-9948 16 p.

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

A mathematical model for zeolite membrane module performance and its use for techno-economic evaluation of improved energy efficiency hybrid membrane-distillation processes for butane isomer separations

Mittal, N., Bai, P., Kelloway, A., Siepmann, J. I., Daoutidis, P. & Tsapatsis, M., Dec 15 2016, In: Journal of Membrane Science. 520, p. 434-449 16 p.

Research output: Contribution to journal › Article › peer-review

Open Access

30 Scopus citations

CO₂ Adsorption in M-IRMOF-10 (M = Mg, Ca, Fe, Cu, Zn, Ge, Sr, Cd, Sn, Ba)

Borycz, J., Tiana, D., Haldoupis, E., Sung, J. C., Farha, O. K., Siepmann, J. I. & Gagliardi, L., Jun 16 2016, In: Journal of Physical Chemistry C. 120, 23, p. 12819-12830 12 p.

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Does DFT+U mimic hybrid density functionals?

Verma, P. & Truhlar, D. G., Aug 1 2016, In: Theoretical Chemistry Accounts. 135, 8, 182.

Research output: Contribution to journal › Article › peer-review

44 Scopus citations

Identifying Optimal Zeolitic Sorbents for Sweetening of Highly Sour Natural Gas

Shah, M. S., Tsapatsis, M. & Siepmann, J. I., May 10 2016, In: Angewandte Chemie - International Edition. 55, 20, p. 5938-5942 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

43 Scopus citations

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Selective, Tunable O₂ Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks

Xiao, D. J., Gonzalez, M. I., Darago, L. E., Vogiatzis, K. D., Haldoupis, E., Gagliardi, L. & Long, J. R., Jun 8 2016, In: Journal of the American Chemical Society. 138, 22, p. 7161-7170 10 p.

Research output: Contribution to journal › Article › peer-review

Open Access

91 Scopus citations

Structural and Electronic Effects on the Properties of Fe₂(dobdc) upon Oxidation with N₂O

Borycz, J., Paier, J., Verma, P., Darago, L. E., Xiao, D. J., Truhlar, D. G., Long, J. R. & Gagliardi, L., May 16 2016, In: Inorganic chemistry. 55, 10, p. 4924-4934 11 p.

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

2015

Ab initio derived force fields for predicting CO₂ adsorption and accessibility of metal sites in the metal-organic frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)

Haldoupis, E., Borycz, J., Shi, H., Vogiatzis, K. D., Bai, P., Queen, W. L., Gagliardi, L. & Siepmann, J. I., Jul 16 2015, In: Journal of Physical Chemistry C. 119, 28, p. 16058-16071 14 p.

Research output: Contribution to journal › Article › peer-review

82 Scopus citations

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

Vlaisavljevich, B., Odoh, S. O., Schnell, S. K., Dzubak, A. L., Lee, K., Planas, N., Neaton, J. B., Gagliardi, L. & Smit, B., Jun 15 2015, In: Chemical Science. 6, 9, p. 5177-5185 9 p.

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

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

McDonald, T. M., Mason, J. A., Kong, X., Bloch, E. D., Gygi, D., Dani, A., Crocellà, V., Giordanino, F., Odoh, S. O., Drisdell, W. S., Vlaisavljevich, B., Dzubak, A. L., Poloni, R., Schnell, S. K., Planas, N., Lee, K., Pascal, T., Wan, L. F., Prendergast, D., Neaton, J. B., & 6 othersSmit, B., Kortright, J. B., Gagliardi, L., Bordiga, S., Reimer, J. A. & Long, J. R., Mar 19 2015, In: Nature. 519, 7543, p. 303-308 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

965 Scopus citations

Destruction of chemical warfare agents using metal-organic frameworks

Mondloch, J. E., Katz, M. J., Isley, W. C., Ghosh, P., Liao, P., Bury, W., Wagner, G. W., Hall, M. G., Decoste, J. B., Peterson, G. W., Snurr, R. Q., Cramer, C. J., Hupp, J. T. & Farha, O. K., May 1 2015, In: Nature Materials. 14, 5, p. 512-516 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

757 Scopus citations

Development of the Transferable Potentials for Phase Equilibria Model for Hydrogen Sulfide

Shah, M. S., Tsapatsis, M. & Siepmann, J. I., Jun 11 2015, In: Journal of Physical Chemistry B. 119, 23, p. 7041-7052 12 p.

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling

Bai, P., Jeon, M. Y., Ren, L., Knight, C., Deem, M. W., Tsapatsis, M. & Siepmann, J. I., Jan 21 2015, In: Nature communications. 6, 5912.

Research output: Contribution to journal › Article › peer-review

Open Access

96 Scopus citations

Do practical standard coupled cluster calculations agree better than Kohn-Sham calculations with currently available functionals when compared to the best available experimental data for dissociation energies of bonds to 3d transition metals?

Xu, X., Zhang, W., Tang, M. & Truhlar, D. G., May 12 2015, In: Journal of Chemical Theory and Computation. 11, 5, p. 2036-2052 17 p.

Research output: Contribution to journal › Article › peer-review

103 Scopus citations

Identifying the Interactions That Allow Separation of O₂ from N₂ on the Open Iron Sites of Fe₂(dobdc)

Verma, P., Maurice, R. & Truhlar, D. G., Dec 24 2015, In: Journal of Physical Chemistry C. 119, 51, p. 28499-28511 13 p.

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Mechanism of oxidation of ethane to ethanol at Iron(IV)-oxo sites in magnesium-diluted Fe₂(dobdc)

Verma, P., Vogiatzis, K. D., Planas, N., Borycz, J., Xiao, D. J., Long, J. R., Gagliardi, L. & Truhlar, D. G., May 6 2015, In: Journal of the American Chemical Society. 137, 17, p. 5770-5781 12 p.

Research output: Contribution to journal › Article › peer-review

146 Scopus citations

Monte Carlo simulations probing the adsorptive separation of hydrogen sulfide/methane mixtures using all-silica zeolites

Shah, M. S., Tsapatsis, M. & Siepmann, J. I., Nov 10 2015, In: Langmuir. 31, 44, p. 12268-12278 11 p.

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jun 24 2015, In: Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journal › Review article › peer-review

225 Scopus citations

2014

A computational study of the adsorption of n-perfluorohexane in zeolite BCR-704

Bai, P., Ghosh, P., Sung, J. C., Kohen, D., Siepmann, J. I. & Snurr, R. Q., Mar 25 2014, In: Fluid Phase Equilibria. 366, p. 146-151 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

14 Scopus citations

Are Zr₆-based MOFs water stable? Linker hydrolysis vs. capillary-force-driven channel collapse

Mondloch, J. E., Katz, M. J., Planas, N., Semrouni, D., Gagliardi, L., Hupp, J. T. & Farha, O. K., Jul 15 2014, In: Chemical Communications. 50, 64, p. 8944-8946 3 p.

Research output: Contribution to journal › Article › peer-review

270 Scopus citations

CO₂ adsorption in Fe₂(dobdc): A classical force field parameterized from quantum mechanical calculations

Borycz, J., Lin, L. C., Bloch, E. D., Kim, J., Dzubak, A. L., Maurice, R., Semrouni, D., Lee, K., Smit, B. & Gagliardi, L., Jun 12 2014, In: Journal of Physical Chemistry C. 118, 23, p. 12230-12240 11 p.

Research output: Contribution to journal › Article › peer-review

43 Scopus citations

Deconstructing hydrogen-bond networks in confined nanoporous materials: Implications for alcohol-water separation

Wang, C. H., Bai, P., Siepmann, J. I. & Clark, A. E., Aug 28 2014, In: Journal of Physical Chemistry C. 118, 34, p. 19723-19732 10 p.

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Defining the proton topology of the Zr₆-based metal-organic framework NU-1000

Planas, N., Mondloch, J. E., Tussupbayev, S., Borycz, J., Gagliardi, L., Hupp, J. T., Farha, O. K. & Cramer, C. J., Nov 6 2014, In: Journal of Physical Chemistry Letters. 5, 21, p. 3716-3723 8 p.

Research output: Contribution to journal › Article › peer-review

225 Scopus citations

Design of a metal-organic framework with enhanced back bonding for separation of N₂ and CH₄

Lee, K., Isley, W. C., Dzubak, A. L., Verma, P., Stoneburner, S. J., Lin, L. C., Howe, J. D., Bloch, E. D., Reed, D. A., Hudson, M. R., Brown, C. M., Long, J. R., Neaton, J. B., Smit, B., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 15 2014, In: Journal of the American Chemical Society. 136, 2, p. 698-704 7 p.

Research output: Contribution to journal › Article › peer-review

Open Access

153 Scopus citations

Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks

Lin, L. C., Lee, K., Gagliardi, L., Neaton, J. B. & Smit, B., Apr 8 2014, In: Journal of Chemical Theory and Computation. 10, 4, p. 1477-1488 12 p.

Research output: Contribution to journal › Article › peer-review

120 Scopus citations

Ligand-mediated ring →cube transformation in a catalytic subnanocluster: Co₄O₄(MeCN)_n with n = 1-6

Luo, S., Dibble, C. J., Duncan, M. A. & Truhlar, D. G., Aug 7 2014, In: Journal of Physical Chemistry Letters. 5, 15, p. 2528-2532 5 p.

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Oxidation of ethane to ethanol by N₂ O in a metal-organic framework with coordinatively unsaturated iron(II) sites

Xiao, D. J., Bloch, E. D., Mason, J. A., Queen, W. L., Hudson, M. R., Planas, N., Borycz, J., Dzubak, A. L., Verma, P., Lee, K., Bonino, F., Crocellà, V., Yano, J., Bordiga, S., Truhlar, D. G., Gagliardi, L., Brown, C. M. & Long, J. R., Jul 2014, In: Nature Chemistry. 6, 7, p. 590-595 6 p.

Research output: Contribution to journal › Article › peer-review

Open Access

372 Scopus citations

Preferential location of germanium in the UTL and IPC-2a zeolites

Odoh, S. O., Deem, M. W. & Gagliardi, L., Nov 20 2014, In: Journal of Physical Chemistry C. 118, 46, p. 26939-26946 8 p.

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Reversible CO binding enables tunable CO/H₂ and CO/N₂ separations in metal-organic frameworks with exposed divalent metal cations

Bloch, E. D., Hudson, M. R., Mason, J. A., Chavan, S., Crocellà, V., Howe, J. D., Lee, K., Dzubak, A. L., Queen, W. L., Zadrozny, J. M., Geier, S. J., Lin, L. C., Gagliardi, L., Smit, B., Neaton, J. B., Bordiga, S., Brown, C. M. & Long, J. R., Jul 30 2014, In: Journal of the American Chemical Society. 136, 30, p. 10752-10761 10 p.

Research output: Contribution to journal › Article › peer-review

194 Scopus citations

Screened electrostatic interactions in molecular mechanics

Wang, B. & Truhlar, D. G., Oct 14 2014, In: Journal of Chemical Theory and Computation. 10, 10, p. 4480-4487 8 p.

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Understanding the unusual adsorption behavior in hierarchical zeolite nanosheets

Bai, P., Olson, D. H., Tsapatsis, M. & Siepmann, J. I., Aug 4 2014, In: ChemPhysChem. 15, 11, p. 2225-2229 5 p.

Research output: Contribution to journal › Article › peer-review

Open Access

24 Scopus citations

2013

Adsorption of glucose into zeolite beta from aqueous solution

Bai, P., Siepmann, J. I. & Deem, M. W., Sep 2013, In: AIChE Journal. 59, 9, p. 3523-3529 7 p.

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Adsorption on Fe-MOF-74 for C1-C3 hydrocarbon separation

Verma, P., Xu, X. & Truhlar, D. G., Jun 20 2013, In: Journal of Physical Chemistry C. 117, 24, p. 12648-12660 13 p.

Research output: Contribution to journal › Article › peer-review

107 Scopus citations

Dinitrogen activation at iron and cobalt metallalumatranes

Alex Rudd, P., Planas, N., Bill, E., Gagliardi, L. & Lu, C. C., 2013, In: European Journal of Inorganic Chemistry. 22-23, p. 3898-3906 9 p.

Research output: Contribution to journal › Article › peer-review

41 Scopus citations

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

Martin, R. L., Lin, L-C., Jariwala, K., Smit, B. & Haranczyk, M., 2013, In: Journal of Physical Chemistry C. 117, 23, p. 12159-12167 9 p.

Research output: Contribution to journal › Article › peer-review

64 Scopus citations

Single-ion magnetic anisotropy and isotropic magnetic couplings in the metal-organic framework Fe₂(dobdc)

Maurice, R., Verma, P., Zadrozny, J. M., Luo, S., Borycz, J., Long, J. R., Truhlar, D. G. & Gagliardi, L., Aug 19 2013, In: Inorganic chemistry. 52, 16, p. 9379-9389 11 p.

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Tests of exchange-correlation functional approximations against reliable experimental data for average bond energies of 3d transition metal compounds

Zhang, W., Truhlar, D. G. & Tang, M., Sep 10 2013, In: Journal of Chemical Theory and Computation. 9, 9, p. 3965-3977 13 p.

Research output: Contribution to journal › Article › peer-review

95 Scopus citations

The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

Planas, N., Dzubak, A. L., Poloni, R., Lin, L. C., McManus, A., McDonald, T. M., Neaton, J. B., Long, J. R., Smit, B. & Gagliardi, L., May 22 2013, In: Journal of the American Chemical Society. 135, 20, p. 7402-7405 4 p.

Research output: Contribution to journal › Article › peer-review

195 Scopus citations

Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)

Research output

Search results