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Results for Quantum chemistry

Publications & Outputs

  1. Thermoelectric Enhancement in Single Organic Radical Molecules

    Hurtado-Gallego, J., Sangtarash, S., Davidson, R., Rincón-García, L., Daaoub, A., Rubio-Bollinger, G., Lambert, C. J., Oganesyan, V. S., Bryce, M. R., Agraït, N. & Sadeghi, H., 9/02/2022, In: Nano Letters. 22, 3, p. 948-953 6 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  2. Quantum chemistry common driver and databases (qcdb) and quantum chemistry engine (qce ngine): Automation and interoperability among computational chemistry programs

    Smith, D. G. A., Lolinco, A. T., Glick, Z. L., Lee, J., Alenaizan, A., Barnes, T. A., Borca, C. H., Di Remigio, R., Dotson, D. L., Ehlert, S., Heide, A. G., Herbst, M. F., Hermann, J., Hicks, C. B., Horton, J. T., Hurtado, A. G., Kraus, P., Kruse, H., Lee, S. J. R., Misiewicz, J. P., & 28 othersNaden, L. N., Ramezanghorbani, F., Scheurer, M., Schriber, J. B., Simmonett, A. C., Steinmetzer, J., Wagner, J. R., Ward, L., Welborn, M., Altarawy, D., Anwar, J., Chodera, J. D., Dreuw, A., Kulik, H. J., Liu, F., Martínez, T. J., Matthews, D. A., Schaefer H.F., III., Šponer, J., Turney, J. M., Wang, L-P., De Silva, N., King, R. A., Stanton, J. F., Gordon, M. S., Windus, T. L., Sherrill, C. D. & Burns, L. A., 28/11/2021, In: Journal of Chemical Physics. 155, 20, 22 p., 204801.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  3. Genomics of carbon atomic chains

    Daaoub, A., Lambert, C. J. & Sadeghi, H., 15/10/2021, In: Carbon. 183, p. 977-983 7 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  4. Structural, spectroscopic, and computational evaluations of cation-cation and halogen bonding interactions in heterometallic uranyl hybrid materials

    Carter, K. P., Kalaj, M., McNeil, S., Kerridge, A., Schofield, M. H., Ridenour, J. A. & Cahill, C. L., 7/03/2021, In: Inorganic Chemistry Frontiers. 8, 5, p. 1128-1141 14 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  5. Solubility of CO2 in aqueous 2‑amino‑1, 3‑propanediol (Serinol) at elevated pressures

    Abdul Samat, N. F. N., Yusoff, R. B., Aroua, M. K., Ramalingam, A. & Kassim, M. A., 1/03/2019, In: Journal of Molecular Liquids. 277, p. 207-216 10 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  6. Anti-resonance features of destructive quantum interference in single-molecule thiophene junctions achieved by electrochemical gating

    Bai, J., Daaoub, A., Sangtarash, S., Li, X., Tang, Y., Zou, Q., Sadeghi, H., Liu, S., Huang, X., Tan, Z., Liu, J., Yang, Y., Shi, J., Mészáros, G., Chen, W., Lambert, C. & Hong, W., 11/02/2019, In: Nature Materials. 18, p. 364-369 6 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review

  7. Cross-plane conductance through a graphene/molecular monolayer/Au sandwich

    Li, B., Famili, M., Pensa, E., Grace, I., Long, N. J., Lambert, C., Albrecht, T. & Cohen, L. F., 14/11/2018, In: Nanoscale. 10, 42, p. 19791-19798 8 p.

    Research output: Contribution to Journal/MagazineJournal articlepeer-review