Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

D’Amore, L., Hahn, D. F., Dotson, D. L., Horton, J. T., Anwar, J., Craig, I., Fox, T., Gobbi, A., Lakkaraju, S. K., Lucas, X., Meier, K., Mobley, D. L., Narayanan, A., Schindler, C. E. M., Swope, W. C., in ’t Veld, P. J., Wagner, J., Xue, B. & Tresadern, G., 12/12/2022, In: Journal of Chemical Information and Modeling. 62, 23, p. 6094-6104 11 p.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale

Horton, J. T., Boothroyd, S., Wagner, J., Mitchell, J. A., Gokey, T., Dotson, D. L., Behara, P. K., Ramaswamy, V. K., Mackey, M., Chodera, J. D., Anwar, J., Mobley, D. L. & Cole, D. J., 28/11/2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5622-5633 12 p.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

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/Magazine › Journal article › peer-review