Publications

2023	2022	2021	2020	2019	2018	2017	2016	2014	2013	2012	2011	2010	2009

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2023

Correlated missing linker defects increase thermal conductivity in metal–organic framework UiO-66

61. M. Islamov, P. Boone, H. Babaei, A. J. H. McGaughey and C. E. Wilmer, Correlated missing linker defects increase thermal conductivity in metal–organic framework UiO-66, Chemical Science, 10.1039.D2SC06120A, (2023).

Implementation of a Core–Shell Design Approach for Constructing MOFs for CO₂ Capture

60. Y. He, P. Boone, A. R. Lieber, Z. Tong, P. Das, K. M. Hornbostel, C. E. Wilmer and N. L. Rosi, Implementation of a Core–Shell Design Approach for Constructing MOFs for CO₂ Capture, ACS Applied Materials & Interfaces, 15, 23337–23342, (2023).

High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity

59. M. Islamov, H. Babaei, R. Anderson, K.B. Sezginel, J.R. Long, A.J.H. McGaughey, D.A. Gomez-Gualdron, and C.E. Wilmer, High-throughput screening of hypothetical metal-organic frameworks for thermal conductivity, npj Computational Materials, 9, (2023).

2022

VOC mixture sensing with a MOF film sensor array: Detection and discrimination of xylene isomers and their ternary blends

58. P. Qin, B.A. Day, S. Okur, C. Li, A. Chandresh, C.E. Wilmer, and L. Heinke, VOC mixture sensing with a MOF film sensor array: Detection and discrimination of xylene isomers and their ternary blends, ACS Sensors, 7, 1666-1675, (2022).

In silico identification and synthesis of a multi-drug loaded MOF for treating tuberculosis

57. A.P. Acharya, K.B. Sezginel, H.P. Gideon, A.C. Greene, H.D. Lawson, S. Inamdar, Y. Tang, A.J. Fraser, K.V. Patel, C. Liu, N.L. Rosi, S.Y. Chan, J.L. Flynn, C.E. Wilmer, and S.R. Little, In silico identification and synthesis of a multi-drug loaded MOF for treating tuberculosis, Journal of Controlled Release, 352, 242-255, (2022).

MOFUN: a Python package for molecular find and replace

56. P. Boone, and C.E. Wilmer, MOFUN: a Python package for molecular find and replace, Digital Discovery, 1, 679-688, (2022).

Designing optimal core–shell MOFs for direct air capture

55. P. Boone, Y. He, A.R. Lieber, J.A. Steckel, N.L. Rosi, K.M. Hornbostel, and C.E. Wilmer, Designing optimal core–shell MOFs for direct air capture, Nanoscale, 14, 16085-16096, (2022).

Hybridization from guest–host interactions reduces the thermal conductivity of metal–organic frameworks

54. M. E. DeCoster, H. Babaei, S. S. Jung, Z. M. Hassan, J. T. Gaskins, A. Giri, E. M. Tiernan, J. A. Tomko, H. Baumgart, P. M. Norris, A. J. H. McGaughey, C. E. Wilmer, E. Redel, G. Giri, and P. E. Hopkins, Hybridization from guest–host interactions reduces the thermal conductivity of metal–organic frameworks, J. Am. Chem. Soc., 144, 3603-3613, (2022).

2021

Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm

53. P. Boone and C. E. Wilmer, Toward comprehensive exploration of the physisorption space in porous pseudomaterials using an iterative mutation search algorithm, J. Chem. Phys. 155, 234114 (2021).

Computational design of MOF-based electronic noses for dilute gas species detection: Application to kidney disease detection

52. B. A. Day and C. E. Wilmer, Computational design of MOF-based electronic noses for dilute gas species detection: Application to kidney disease detection, ACS Sens., 6, 4425–4434 (2021).

Size discrimination of carbohydrates via conductive carbon nanotube@metal organic framework composites

51. D. L. White, B. A. Day, Z. Zheng, Z. M. Schulte, N. R. Borland, N. L. Rosi, C. E. Wilmer, and A. Star., Size discrimination of carbohydrates via conductive carbon nanotube@metal organic framework composites, J. Am. Chem. Soc., 143, 8022–8033 (2021).

A framework for modeling fraud in E-waste management

50. D. Salmon, C. W. Babbitt, G. A. Babbitt, and C. E. Wilmer, A framework for modeling fraud in E-waste management, Resources, Conservation and Recycling, 171, 105613, (2021).

Modeling of diffusion of acetone in UiO-66

49. J. J. Wardzala, J. P. Ruffley, I. Goodenough, A. M. Schmidt, P. B. Shukla, X. Wei, A. Bagusetty, M. D. Souza, P. Das, D. J. Thompson, C. J. Karwacki, C. E. Wilmer, E. Borguet, N. L. Rosi, and J. K. Johnson, Modeling of diffusion of acetone in UiO-66, Journal of Physical Chemistry C, 124, 28469-28478, (2021).

In-situ NMR investigation of molecular adsorption and kinetics in MOF UiO-66

48. Y. An, A. Kleinhammes, P. Doyle, E. Chen, Y. Song, A. J. Morris, B. Gibbons, M. Cai, J. K. Johnson, P. B. Shukla, M. N. Vo, X. Wei, C. E. Wilmer, J. P. Ruffley, L. Huang, T. M. Tovar, J. J. Mahle, C. J. Karwacki, and Y. Wu, In-situ NMR investigation of molecular adsorption and kinetics in MOF UiO-66, Journal of Physical Chemistry Letters, 12, 892-899, (2021).

2020

Influence of missing linker defects on the thermal conductivity of metal–organic framework HKUST-1

47. M. Islamov, H. Babaei, and C. E. Wilmer, Influence of missing linker defects on the thermal conductivity of metal–organic framework HKUST-1. ACS Applied Materials & Interfaces, 12, 56172–56177, (2020).

Enhanced thermal conductivity in a diamine-appended metal–organic framework as a result of cooperative CO₂ adsorption

46. H. Babaei, J. Lee, M. N. Dods, C. E. Wilmer, and J. R. Long, Enhanced thermal conductivity in a diamine-appended metal–organic framework as a result of cooperative CO₂ adsorption. ACS Appl. Mater. Interfaces, Just Accepted, (2020).

Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates

45. H. Babaei, M. E. DeCoster, M. Jeong, Z. M. Hassan, T. Islamoglu, H. Baumgart, A. J. H. McGaughey, E. Redel, O. K. Farha, P. E. Hopkins, J. A. Malen, and C. E. Wilmer, Observation of reduced thermal conductivity in a metal-organic framework due to the presence of adsorbates. Nature Communications, 11, 4010, (2020).

Effect of flexibility on thermal transport in breathing porous crystals

44. K. B. Sezginel, S. Lee, H. Babaei, and C. E. Wilmer, Effect of flexibility on thermal transport in breathing porous crystals. Journal of Physical Chemistry C, 124, 18604–18608, (2020).

Modeling diffusion of nanocars on a Cu (110) surface

43. K. B. Sezginel and C. E. Wilmer, Modeling diffusion of nanocars on a Cu (110) surface. Mol. Syst. Des. Eng., Advance Article, (2020).

Genetic algorithm design of MOF-based gas sensor array for CO₂-in-air sensing

42. B. A. Day and C. E. Wilmer, Genetic algorithm design of MOF-based gas sensor array for CO₂-in-air sensing. Sensors, 20, 924, (2020).

2019

Silver nanofilament formation dynamics in a polymer‐ionic liquid thin film by direct write

41. Z. Chao, K. B. Sezginel, K. Xu, G. M. Crouch, A. E. Gray, C. E. Wilmer, P. W. Bohn, D. B. Go, and S. K. Fullerton-Shirey, Silver nanofilament formation dynamics in a polymer‐ionic liquid thin film by direct write, Advanced Functional Materials, 30, 1907950 (2019).

Designing a SAW sensor array with MOF sensing layers for carbon dioxide and methane

40. J. Devkota, P. R. Ohodnicki, J. A. Gustafson, C. E. Wilmer, and D. W. Greve, Designing a SAW sensor array with MOF sensing layers for carbon dioxide and methane, IEEE Xplore, 19030146 (2019).

Heat flux for many-body interactions: Corrections to LAMMPS

39. P. Boone, H. Babaei, and C. E. Wilmer, Heat flux for many-body interactions: corrections to LAMMPS, Journal of Chemical Theory and Computation, 15, 5579-5587, (2019).

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

38. A. Sturluson, M. T. Huynh, A. R. Kaija, C. Laird, S. Yoon, F. Hou, Z. Feng, C. E. Wilmer, Y. J. Colón, Y. G. Chung, D. W. Siderius, and C. M. Simon, The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation, Molecular Simulation, 45, 1082-1121, (2019).

Intelligent selection of metal–organic framework arrays for methane sensing via genetic algorithms

37. J. A. Gustafson and C. E. Wilmer, Intelligent selection of metal-organic framework arrays for methane sensing via genetic algorithms, ACS sensors, 4, 1586-1593 (2019).

2018

High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes

36. S. Budhathoki, O. O. Ajayi, J. A. Steckel, and C. E. Wilmer, High-throughput computational prediction of the cost of carbon capture using mixed matrix membranes, Energy and Environmental Science, 12, 1255-1264 (2018).

High-pressure methane adsorption in porous Lennard-Jones crystals

35. A. R. Kaija and C. E. Wilmer, High-pressure methane adsorption in porous Lennard-Jones crystals, Journal of Physical Chemistry Letters, 9, 4275-4281 (2018).

Optimizing information content in MOF sensor arrays for analyzing methane-air mixtures

34. J. A. Gustafson and C. E. Wilmer, Optimizing information content in MOF sensor arrays for analyzing methane-air mixtures, Sensors and Actuators B: Chemical, 267, 483-493 (2018).

Thermal transport in interpenetrated metal-organic frameworks

33. K. B. Sezginel, P. A. Asinger, H. Babaei, and C. E. Wilmer, Thermal transport in interpenetrated metal-organic frameworks, Chemistry of Materials, 30, 2281-2286 (2018).

2017

Transient mass and thermal transport during methane adsorption into the metal–organic framework HKUST-1

32. H. Babaei, A. J. H. McGaughey, and C. E. Wilmer, Transient mass and thermal transport during methane adsorption into the metal-organic framework HKUST-1, ACS applied materials & interfaces, 10, 2400-2406 (2017).

Discovery of hypothetical hetero-interpenetrated MOFs with arbitrarily dissimilar topologies and unit cell shapes

31. K. B. Sezginel, T. Feng, and C. E. Wilmer, Discovery of hypothetical hetero-interpenetrated MOFs with arbitrarily dissimilar topologies and unit cell shapes, CrystEngComm, 19, 4497-4504 (2017).

Efficiently mapping structure–property relationships of gas adsorption in porous materials: application to Xe adsorption

30. A. R. Kaija and C. E. Wilmer. Efficiently mapping structure–property relationships of gas adsorption in porous materials: application to Xe adsorption, Faraday Discussions, 201, 221-232 (2017).

Computational design of metal–organic framework arrays for gas sensing: Influence of array size and composition on sensor performance

29. J. A. Gustafson and C. E. Wilmer, Computational design of metal–organic framework arrays for gas sensing: Influence of array size and composition on sensor performance, The Journal of Physical Chemistry C, 121, 6033-6038 (2017).

2016

Effect of pore size and shape on the thermal conductivity of metal-organic frameworks

28. H. Babaei, A. J. H. McGaughey, and C. E. Wilmer, Effect of pore size and shape on the thermal conductivity of metal-organic frameworks, Chemical Science, 8, 583-589 (2017).

Layer-by-layer assembled films of perylene diimide- and squaraine-containing metal–organic framework-like materials: Solar energy capture and directional energy transfer

27. H. J. Park, M. C. So, D. Gosztola, G. P. Wiederrecht, J. D. Emery, A. B. F. Martinson, S. Er, C. E. Wilmer, N. A. Vermeulen, A. Aspuru-Guzik, J. F. Stoddart, O. K. Farha, and J. T. Hupp, Layer-by-layer assembled films of perylene diimide- and squaraine-containing metal–organic framework-like materials: Solar energy capture and directional energy transfer, ACS Applied Materials & Interfaces, 8, 24983-24988 (2016).

Mechanisms of heat transfer in porous crystals containing adsorbed gases: Applications to metal-organic frameworks

26. H. Babaei and C. E. Wilmer. Mechanisms of heat transfer in porous crystals containing adsorbed gases: Applications to metal-organic frameworks, Physical Review Letters, 116, 025902 (2016).

2014

Enhanced gas sorption properties and unique behavior toward liquid water in a pillared-paddlewheel metal–organic framework transmetalated with Ni(II)

25. O. Karagiaridi, W. Bury, D. Fairen-Jimenez, C. E. Wilmer, A. A. Sarjeant, J. T. Hupp, and O. K. Farha, Enhanced gas sorption properties and unique behavior toward liquid water in a pillared-paddlewheel metal–organic framework transmetalated with Ni(II), Inorganic Chemistry, 53, 10432–10436 (2014).

Exploring the limits of methane storage and delivery in nanoporous materials

24. D. A. Gomez-Gualdron, C. E. Wilmer, O. K. Farha, J. T. Hupp, and R. Q. Snurr, Exploring the limits of methane storage and delivery in nanoporous materials, Journal of Physical Chemistry C, 118, 6941-6951 (2014).

High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature

23. Y. J. Colon, D. Fairen-Jimenez, C. E. Wilmer, and R. Q. Snurr, High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature, Journal of Physical Chemistry C, 118, 5383-5389 (2014).

Metallacarborane-based metal-organic framework (MOF) with a complex topology

22. R. D. Kennedy, D. J. Clingerman, W. Morris, C. E. Wilmer, A. A. Sarjeant, C. L. Stern, M. O’Keeffe, R. Q. Snurr, J. T. Hupp, O. K. Farha, and C. A. Mirkin, Metallacarborane-based metal-organic framework (MOF) with a complex topology, Crystal Growth & Design, 14, 1324-1330 (2014).

The effect of pyridine modification of Ni/DOBDC on CO₂ capture under humid conditions

21. Y. -S. Bae, J. Liu, C. E. Wilmer, H. Sun, A. N. Dickey, M. B. Kim, A. I. Benin, R. R. Willis, D. Barpaga, D. Levan, and R. Q. Snurr, The effect of pyridine modification of Ni/DOBDC on CO₂ capture under humid conditions, Chemical Communications, 50, 3296-3298 (2014).

2013

Carborane-based metal-organic framework with high methane and hydrogen storage capacities

20. R. D Kennedy, V. Krungleviciute, D. J. Clingerman, J. E. Mondloch, Y. Peng, C. E. Wilmer, A. A. Sarjeant, R. Q. Snurr, J. T. Hupp, T. Yildirim, O. K. Farha, and C. A. Mirkin, Carborane-based metal-organic framework with high methane and hydrogen storage capacities, Chemistry of Materials, 25, 3539-3543 (2013).

Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks

19. M. Fernandez, T. K. Woo, C. E. Wilmer, and R. Q. Snurr, Large-scale quantitative structure-property relationship (QSPR) analysis of methane storage in metal-organic frameworks, Journal of Physical Chemistry C, 117, 7681-7689 (2013).

Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111

18. Y. Peng, G. Srinivas, C. E. Wilmer, I. Eryazici, R. Q. Snurr, J. T. Hupp, T. Yildirim, and O. K. Farha, Simultaneously high gravimetric and volumetric methane uptake characteristics of the metal-organic framework NU-111, Chemical Communications, 49, 2992-2994 (2013).

Light harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks

17. H. -J. Son, S. Jin, S. Patwardhan, S. J. Wezenberg, N. C. Jeong, M. So, C. E. Wilmer, A. A. Sarjeant, G. C. Schatz, R. Q. Snurr, O. K. Farha, G. P. Wiederrecht, and J. T. Hupp, Light harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks, Journal of the American Chemical Society, 135, 862-869 (2013).

Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases

16. C. E. Wilmer, O. K. Farha, T. Yildirim, I. Eryazici, V. Krungleviciute, A. A. Sarjeant, R. Q. Snurr, and J. T. Hupp, Gram-scale, high-yield synthesis of a robust metal-organic framework for storing methane and other gases, Energy & Environmental Science, 6, 1158-1163 (2013).

2012

Structure-property relationships of porous materials for carbon dioxide separation and capture

15. C. E. Wilmer, O. K. Farha, Y. -S. Bae, J. T. Hupp, and R. Q. Snurr, Structure-property relationships of porous materials for carbon dioxide separation and capture, Energy & Environmental Science, 5, 9849-9856 (2012).

Metal-organic framework materials with ultrahigh surface areas: Is the sky the limit?

14. O. K. Farha, I. Eryazici, N. C. Jeong, B. G. Hauser, C. E. Wilmer, A. A. Sarjeant, R. Q. Snurr, S. T. Nguyen, A. Ö. Yazaydin, and J. T. Hupp, Metal-organic framework materials with ultrahigh surface areas: Is the sky the limit? Journal of the American Chemical Society, 134, 15016-15021 (2012).

An extended charge equilibration method

13. C. E. Wilmer, K. C. Kim, and R. Q. Snurr, An extended charge equilibration method, Journal of Physical Chemistry Letters, 3, 2506-2511 (2012).

Designing higher surface area metal-organic frameworks: Are triple bonds better than phenyls?

12. O. K. Farha, C. E. Wilmer, I. Eryazici, B. G. Hauser, P. A. Parilla, K. O’Neill, A. A. Sarjeant, S. T. Nguyen, R. Q. Snurr, and J. T. Hupp, Designing higher surface area metal-organic frameworks: Are triple bonds better than phenyls? Journal of the American Chemical Society, 134, 9860-9863 (2012).

Thermodynamic analysis of Xe/Kr selectivity in over 137,000 hypothetical metal-organic frameworks

11. B. Sikora, C. E. Wilmer, M. L. Greenfield, and R. Q. Snurr, Thermodynamic analysis of Xe/Kr selectivity in over 137,000 hypothetical metal-organic frameworks, Chemical Science, 3, 2217-2223 (2012).

Polyporous metal-coordination frameworks

10. J. J. Gassensmith, R. A. Smaldone, R. S. Forgan, C. E. Wilmer, D. B. Cordes, Y. Y. Botros, A. M. Z. Slawin, R. Q. Snurr, and J. F. Stoddart, Polyporous metal-coordination frameworks, Organic Letters, 14, 1460-1463 (2012).

Nanoporous carbohydrate metal-organic frameworks

9. R. S. Forgan, R. A. Smaldone, J. J. Gassensmith, H. Furukawa, D. B. Cordes, Q. Li, C. E. Wilmer, Y. Y. Botros, R. Q. Snurr, A. M. Z. Slawin, and J. F. Stoddart, Nanoporous carbohydrate metal-organic frameworks, Journal of the American Chemical Society, 134, 406-417 (2012).

Large-scale screening of hypothetical metal-organic frameworks

8. C. E. Wilmer, M. Leaf, C. Y. Lee, O. K. Farha, B. G. Hauser, J. T. Hupp, and R. Q. Snurr. Large-scale screening of hypothetical metal-organic frameworks. Nature Chemistry, 4, 83-89 (2012).

Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks

7. R. B. Getman, Y.-S. Bae, C. E. Wilmer, and R. Q. Snurr. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks. Chemical Reviews, 112, 703-723 (2012).

2011

Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration

6. C. E. Wilmer and R. Q. Snurr, Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration. Chemical Engineering Journal, 171, 775-781 (2011).

2010

Precision assembly of oppositely- and like-charged nanoobjects mediated by charge-induced dipole interactions

5. D. A. Walker, C. E. Wilmer, B. Kowalczyk, K. J. M. Bishop, and B. A. Grzybowski, Precision assembly of oppositely and like-charged nanoobjects mediated by charge-induced dipole interactions. Nano Letters, 10, 2275-2280 (2010).

2009

Nanoscale forces and their uses in self-assembly

4. K. J. M. Bishop, C. E. Wilmer, S. Soh, and B. A. Grzybowski, Nanoscale forces and their uses in self‐assembly. Small, 5, 1600-1630 (2009).

Mechanical and electrical properties of nanostructured 'plastic metals'

3. B. A. Grzybowski, C. E. Wilmer, and M. Fialkowski, Mechanical and electrical properties of nanostructured ‘plastic metals’. Journal of Non-Crystalline Solids, 355, 1313-1317 (2009).

The 'wired' universe of organic chemistry

2. B. A. Grzybowski, K. J. M. Bishop, B. Kowalczyk, and C. E. Wilmer, The ‘wired’ universe of organic chemistry. Nature Chemistry, 1, 31-36 (2009).

Self-assembly: from crystals to cells

1. B. A. Grzybowski, C. E. Wilmer, J. Kim, K. P. Browne, and K. J. M. Bishop, Self-assembly: from crystals to cells. Soft Matter, 5, 1110-1128 (2009).