Hainam Do

Reverse energy partitioning - An efficient algorithm for computing the density of states, partition functions, and free energy of solids

Do, H. & Wheatley, R. J., 28 Aug 2016, In: Journal of Chemical Physics. 145, 8, 084116.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Side-Chain Engineering in ITIC Skeleton Enabling As-Cast Organic Solar Cells with Reduced Energy Loss and Improved Vertical Phase Distribution

Zhu, J., Lv, L., Dai, T., Pan, R., Wang, F., Yang, J., Do, H., Zhou, E., Chen, Z. K. & Chen, F., 3 Jun 2024, In: ACS Materials Letters. 6, 6, p. 2100-2110 11 p.

Research output: Journal Publication › Article › peer-review

2 Citations (Scopus)

SO₂F₂ mediated click chemistry enables modular disulfide formation in diverse reaction media

Li, H., Peng, M., Li, J., Wang, L., Do, H., Ni, K., Wang, M., Yuan, Z., Zhao, T., Zhang, X., Zhang, X., Hu, Z., Ren, F. & An, J., Dec 2024, In: Nature Communications. 15, 1, 8325.

Research output: Journal Publication › Article › peer-review

Open Access

1 Citation (Scopus)

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., Gan, Z., Hait, D., Horn, P. R., Jacobson, L. D., Kaliman, I., Kussmann, J., Lange, A. W., Lao, K. U., Levine, D. S. & Liu, J. & 200 others, McKenzie, S. C., Morrison, A. F., Nanda, K. D., Plasser, F., Rehn, D. R., Vidal, M. L., You, Z. Q., Zhu, Y., Alam, B., Albrecht, B. J., Aldossary, A., Alguire, E., Andersen, J. H., Athavale, V., Barton, D., Begam, K., Behn, A., Bellonzi, N., Bernard, Y. A., Berquist, E. J., Burton, H. G. A., Carreras, A., Carter-Fenk, K., Chakraborty, R., Chien, A. D., Closser, K. D., Cofer-Shabica, V., Dasgupta, S., De Wergifosse, M., Deng, J., Diedenhofen, M., Do, H., Ehlert, S., Fang, P. T., Fatehi, S., Feng, Q., Friedhoff, T., Gayvert, J., Ge, Q., Gidofalvi, G., Goldey, M., Gomes, J., González-Espinoza, C. E., Gulania, S., Gunina, A. O., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A., Herbst, M. F., Hernández Vera, M., Hodecker, M., Holden, Z. C., Houck, S., Huang, X., Hui, K., Huynh, B. C., Ivanov, M., Jász, Á., Ji, H., Jiang, H., Kaduk, B., Kähler, S., Khistyaev, K., Kim, J., Kis, G., Klunzinger, P., Koczor-Benda, Z., Koh, J. H., Kosenkov, D., Koulias, L., Kowalczyk, T., Krauter, C. M., Kue, K., Kunitsa, A., Kus, T., Ladjánszki, I., Landau, A., Lawler, K. V., Lefrancois, D., Lehtola, S., Li, R. R., Li, Y. P., Liang, J., Liebenthal, M., Lin, H. H., Lin, Y. S., Liu, F., Liu, K. Y., Loipersberger, M., Luenser, A., Manjanath, A., Manohar, P., Mansoor, E., Manzer, S. F., Mao, S. P., Marenich, A. V., Markovich, T., Mason, S., Maurer, S. A., McLaughlin, P. F., Menger, M. F. S. J., Mewes, J. M., Mewes, S. A., Morgante, P., Mullinax, J. W., Oosterbaan, K. J., Paran, G., Paul, A. C., Paul, S. K., Pavošević, F., Pei, Z., Prager, S., Proynov, E. I., Rák, Á., Ramos-Cordoba, E., Rana, B., Rask, A. E., Rettig, A., Richard, R. M., Rob, F., Rossomme, E., Scheele, T., Scheurer, M., Schneider, M., Sergueev, N., Sharada, S. M., Skomorowski, W., Small, D. W., Stein, C. J., Su, Y. C., Sundstrom, E. J., Tao, Z., Thirman, J., Tornai, G. J., Tsuchimochi, T., Tubman, N. M., Veccham, S. P., Vydrov, O., Wenzel, J., Witte, J., Yamada, A., Yao, K., Yeganeh, S., Yost, S. R., Zech, A., Zhang, I. Y., Zhang, X., Zhang, Y., Zuev, D., Aspuru-Guzik, A., Bell, A. T., Besley, N. A., Bravaya, K. B., Brooks, B. R., Casanova, D., Chai, J. D., Coriani, S., Cramer, C. J., Cserey, G., Deprince, A. E., Distasio, R. A., Dreuw, A., Dunietz, B. D., Furlani, T. R., Goddard, W. A., Hammes-Schiffer, S., Head-Gordon, T., Hehre, W. J., Hsu, C. P., Jagau, T. C., Jung, Y., Klamt, A., Kong, J., Lambrecht, D. S., Liang, W., Mayhall, N. J., McCurdy, C. W., Neaton, J. B., Ochsenfeld, C., Parkhill, J. A., Peverati, R., Rassolov, V. A., Shao, Y., Slipchenko, L. V., Stauch, T., Steele, R. P., Subotnik, J. E., Thom, A. J. W., Tkatchenko, A., Truhlar, D. G., Van Voorhis, T., Wesolowski, T. A., Whaley, K. B., Woodcock, H. L., Zimmerman, P. M., Faraji, S., Gill, P. M. W., Head-Gordon, M., Herbert, J. M. & Krylov, A. I., 28 Aug 2021, In: Journal of Chemical Physics. 155, 8, 084801.

Research output: Journal Publication › Article › peer-review

Open Access

743 Citations (Scopus)

Stress induced carbon fiber orientation for enhanced thermal conductivity of epoxy composites

Li, M., Ali, Z., Wei, X., Li, L., Song, G., Hou, X., Do, H., Greer, J. C., Pan, Z., Lin, C. T., Jiang, N. & Yu, J., 1 Mar 2021, In: Composites Part B: Engineering. 208, 108599.

Research output: Journal Publication › Article › peer-review

120 Citations (Scopus)

Structural optimization of molecular clusters with density functional theory combined with basin hopping

Do, H. & Besley, N. A., 7 Oct 2012, In: Journal of Chemical Physics. 137, 13, 134106.

Research output: Journal Publication › Article › peer-review

Open Access

49 Citations (Scopus)

Structure and bonding in ionized water clusters

Do, H. & Besley, N. A., 27 Jun 2013, In: Journal of Physical Chemistry A. 117, 25, p. 5385-5391 7 p.

Research output: Journal Publication › Article › peer-review

Open Access

42 Citations (Scopus)

Structure-Property Relationships in Amorphous Thieno[3,2- b]thiophene-Diketopyrrolopyrrole-Thiophene-Containing Polymers

Jiang, L., Hirst, J. D. & Do, H., 7 Jul 2022, In: Journal of Physical Chemistry C. 126, 26, p. 10842-10854 13 p.

Research output: Journal Publication › Article › peer-review

Open Access

7 Citations (Scopus)

Synergistic effect of carbon fiber and graphite on reducing thermal resistance of thermal interface materials

Li, M., Li, L., Hou, X., Qin, Y., Song, G., Wei, X., Kong, X., Zhang, Z., Do, H., Greer, J. C., Han, F., Cai, T., Dai, W., Lin, C. T., Jiang, N. & Yu, J., 18 Aug 2021, In: Composites Science and Technology. 212, 108883.

Research output: Journal Publication › Article › peer-review

47 Citations (Scopus)

Synergistic engineering of heteronuclear Ni-Ag dual-atom catalysts for high-efficiency CO2 electroreduction with nearly 100% CO selectivity

Guo, Z., Zhu, H., Yang, G., Wu, A., Chen, Q., Yan, Z., Loon Fow, K., Do, H., Hirst, J. D., Wu, T. & Xu, M., 15 Nov 2023, In: Chemical Engineering Journal. 476, 146556.

Research output: Journal Publication › Article › peer-review

Open Access

16 Citations (Scopus)

Synthesis and Spectroscopy of Benzylamine-Substituted BODIPYs for Bioimaging

Ripoll, C., Cheng, C., Garcia-Fernandez, E., Li, J., Orte, A., Do, H., Jiao, L., Robinson, D., Crovetto, L., González-Vera, J. A., Talavera, E. M., Alvarez-Pez, J. M., Boens, N. & Ruedas-Rama, M. J., 7 Jun 2018, In: European Journal of Organic Chemistry. 2018, 20, p. 2561-2571 11 p.

Research output: Journal Publication › Article › peer-review

Open Access

15 Citations (Scopus)

Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond

Do, H. & Besley, N. A., 23 Aug 2012, In: Journal of Physical Chemistry A. 116, 33, p. 8507-8514 8 p.

Research output: Journal Publication › Article › peer-review

7 Citations (Scopus)

Toward Commercial-Scale Perovskite Solar Cells: The Role of ALD-SnO₂ Buffer Layers in Performance and Stability

Lan, A., Lu, H., Huang, B., Chen, F., Chen, Z., Wang, J., Li, L. & Do, H., Nov 2024, In: ACS Applied Materials and Interfaces. 16, 47, p. 64825-64833 9 p.

Research output: Journal Publication › Article › peer-review

1 Citation (Scopus)

Ultra-high early strength fly ash-based geopolymer paste cured by microwave radiation

Guan, X., Luo, W., Liu, S., Hernandez, A. G., Do, H. & Li, B., Apr 2023, In: Developments in the Built Environment. 14, 100139.

Research output: Journal Publication › Article › peer-review

Open Access

18 Citations (Scopus)

Understanding cellulose pyrolysis via ab initio deep learning potential field

Xiao, Y., Yan, Y., Do, H., Rankin, R., Zhao, H., Qian, P., Song, K., Wu, T. & Pang, C. H., May 2024, In: Bioresource Technology. 399, 130590.

Research output: Journal Publication › Article › peer-review

Open Access

2 Citations (Scopus)

Understanding the impact of promoters on enhancing and inhibiting the sulphur resistance and regeneration of supported Pd catalysts for complete methane oxidation

Yusuf, A., Ren, Y., Liu, Y., Shi, L., Xiao, Z., Pan, R., Wang, Z., Do, H., Li, J. & He, J., 15 Mar 2025, In: Chemical Engineering Journal. 508, 161187.

Research output: Journal Publication › Article › peer-review

Open Access

Dr Hainam Do

Research output

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