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Research

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/Magazine › Journal article › peer-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 others, Naden, 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., I., 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/Magazine › Journal article › peer-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/Magazine › Journal article › peer-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/Magazine › Journal article › peer-review

  5. Development of Density Functional Methods for Electronic Excited States and the Influence of Molecular Structure on Electronic Excited States

    Fletcher, P., 2021, Lancaster University. 176 p.

    Research output: Thesis › Doctoral Thesis

  6. 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/Magazine › Journal article › peer-review

  7. 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/Magazine › Journal article › peer-review

  8. 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/Magazine › Journal article › peer-review