Datasets
- 11 results
Search results
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Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Meana-Pañeda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y., Fast, P. L., Hu, W., Liu, Y., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernandez Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., Albu, T. V., Zhang, R. M., Xu, X., Ratkiewicz, A., Steckler, R., Garrett, B. C., Isaacson, A. D. & Truhlar, D. G., ZENODO, Aug 4 2023
DOI: 10.5281/zenodo.8213313, https://zenodo.org/record/8213313
Dataset
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ANT 2023: A Program for Adiabatic and Nonadiabatic Trajectories
Shu, Y., Zhang, L., Zheng, J., Li, Z. H., Jasper, A. W., Bonhommeau, D. A., Valero, R., Meana-Pañeda, R., Mielke, S. L., Varga, Z. & Truhlar, D. G., ZENODO, Apr 7 2023
DOI: 10.5281/zenodo.7807407, https://zenodo.org/record/7807407
Dataset
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geometries and output files for CMS-PDFT gradient paper
Bao, J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., ZENODO, May 30 2022
DOI: 10.5281/zenodo.6596227, https://zenodo.org/record/6596227
Dataset
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geometries and output files for CMS-PDFT gradient paper
Bao, J., Hermes, M. R., Scott, T. R., Sand, A. M., Lindh, R., Gagliardi, L. & Truhlar, D. G., ZENODO, May 30 2022
DOI: 10.5281/zenodo.7020288, https://zenodo.org/record/7020288
Dataset
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SHARC-MN v2.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Apr 11 2023
DOI: 10.5281/zenodo.7818894, https://zenodo.org/record/7818894
Dataset
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ANT 2023.B: A Program for Adiabatic and Nonadiabatic Trajectories
Shu, Y., Zhang, L., Zheng, J., Li, Z. H., Jasper, A. W., Bonhommeau, D. A., Valero, R., Meana-Pañeda, R., Mielke, S. L., Varga, Z. & Truhlar, D. G., ZENODO, Oct 16 2023
DOI: 10.5281/zenodo.10011563, https://zenodo.org10011563
Dataset
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SHARC-MN v3.0
Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Dec 10 2023
DOI: 10.5281/zenodo.10344984, https://zenodo.org10344984
Dataset
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SHARC3.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics
Mai, S., Avagliano, D., Heindl, M., Marquetand, P., Menger, M. F. S. J., Oppel, M., Plasser, F., Polonius, S., Ruckenbauer, M., Shu, Y., Truhlar, D. G., Zhang, L., Zobel, P. & González, L., ZENODO, Apr 14 2023
DOI: 10.5281/zenodo.7828641, https://zenodo.org/record/7828641
Dataset
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Polyrate 2023: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics.
Meana-Pañeda, R., Zheng, J., Bao, J. L., Zhang, S., Lynch, B. J., Corchado, J. C., Chuang, Y., Fast, P. L., Hu, W., Liu, Y., Lynch, G. C., Nguyen, K. A., Jackels, C. F., Fernandez Ramos, A., Ellingson, B. A., Melissas, V. S., Villà, J., Rossi, I., Coitiño, E. L., Pu, J., Albu, T. V., Zhang, R. M., Xu, X., Ratkiewicz, A., Steckler, R., Garrett, B. C., Isaacson, A. D. & Truhlar, D. G., ZENODO, Sep 1 2023
DOI: 10.5281/zenodo.8309384, https://zenodo.org/record/8309384
Dataset
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MOPAC 5.022mn
Stewart, J. J. P., Fiedlet, L. J., Zheng, J., Rossi, I., Hu, W., Lynch, G. C., Liu, Y., Zhang, P., Chuang, Y., Pu, J., Li, J., Fast, P. L., Cramer, C. J., Gao, J. & Truhlar, D. G., ZENODO, Jul 16 2023
DOI: 10.5281/zenodo.8153079, https://zenodo.org/record/8153079
Dataset
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TUMME 2023: An Open-Source Master Equation Program for Chemical Kinetics
Zhang, R. M., Xu, X. & Truhlar, D. G., ZENODO, May 17 2023
DOI: 10.5281/zenodo.7943284, https://zenodo.org/record/7943284
Dataset