Donald G Truhlar

Search results

• Electronic structure data for ³A' and A" N₂O

  Truhlar, D. G., Lin, W., Varga, Z., Song, G. & Paukku, Y., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/c66z-2z26, http://hdl.handle.net/11299/216938

  Dataset

• PIPFit 2022

  Yang, K. R., Varga, Z., Parker, K., Shu, Y. & Truhlar, D. G., Data Repository for the University of Minnesota, Feb 14 2022

  https://hdl.handle.net/11299/226289

  Dataset

• Adiabatic and Diabatic Energy Dataset for the Ground and First Excited Singlet States of CH3NH2

  Parker, K. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/4f95-ex37, http://hdl.handle.net/11299/213731

  Dataset

• Minnesota Solvation Database (MNSOL) version 2012

  Venkatesan, G. A., Marenich, A. V., Kelly, C. P., Thompson, J. D., Hawkins, G. D., Chambers, C. C., Giesen, D. J., Winget, P., Cramer, C. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/3eks-j059, http://hdl.handle.net/11299/213300

  Dataset

• 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.-Y., Fast, P. L., Hu, W.-P., Liu, Y.-P., 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

• 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

• Geometries for Minnesota Database 2019

  Verma, P. & Truhlar, D. G., Data Repository for the University of Minnesota, 2019

  DOI: 10.13020/217y-8g32, http://hdl.handle.net/11299/208752

  Dataset

• Electronic structure data of singlet N4

  Varga, Z., Paukku, Y. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/776n-tf21, http://hdl.handle.net/11299/212658

  Dataset

• SHARC-MN v3.1

  Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Oct 7 2024

  DOI: 10.5281/zenodo.13899676, https://zenodo.org/records/13899676

  Dataset

• Data Set for the Development and Testing of the MC23 Nonclassical-Energy Functional

  Bao, J. J., Zhang, D., Zhang, S., Gagliardi, L. & Truhlar, D. G., ZENODO, Sep 20 2024

  DOI: 10.5281/zenodo.10724676, https://zenodo.org/records/10724676

  Dataset

• 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, 2023

  DOI: 10.5281/zenodo.7807407, https://zenodo.org/record/7807407

  Dataset

• SHARC-MN v2.0

  Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, 2023

  DOI: 10.5281/zenodo.7818894, https://zenodo.org/record/7818894

  Dataset

• 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, 2022

  DOI: 10.5281/zenodo.7020288, https://zenodo.org/record/7020288

  Dataset

• SHARC-MN v3.0.1

  Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Aug 6 2024

  DOI: 10.5281/zenodo.13234845, https://zenodo.org/records/13234845

  Dataset

• 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.-Y., Fast, P. L., Hu, W.-P., Liu, Y.-P., 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, 2023

  DOI: 10.5281/zenodo.8213313, https://zenodo.org/record/8213313

  Dataset

• Pilgrim 2020.1

  Ramos, A., Ferro-Costas, D. & Truhlar, D. G., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/hhzs-3z47, http://hdl.handle.net/11299/212115

  Dataset

• MOPAC 5.022mn

  Stewart, J. J. P., Fiedlet, L. J., Zheng, J., Rossi, I., Hu, W.-P., Lynch, G. C., Liu, Y.-P., Zhang, P., Chuang, Y.-Y., Pu, J., Li, J., Fast, P. L., Cramer, C. J., Gao, J. & Truhlar, D. G., ZENODO, 2023

  DOI: 10.5281/zenodo.8153079, https://zenodo.org/record/8153079

  Dataset

• TUMME 2023: An Open-Source Master Equation Program for Chemical Kinetics

  Zhang, R. M., Xu, X. & Truhlar, D. G., ZENODO, 2023

  DOI: 10.5281/zenodo.7943284, https://zenodo.org/record/7943284

  Dataset

• 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, 2023

  DOI: 10.5281/zenodo.7828641, https://zenodo.org/record/7828641

  Dataset

• 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, 2022

  DOI: 10.5281/zenodo.6596227, https://zenodo.org/record/6596227

  Dataset

• SHARC-MN v3.0

  Shu, Y., Zhang, L. & Truhlar, D. G., ZENODO, Dec 10 2023

  DOI: 10.5281/zenodo.10344984, https://zenodo.org10344984

  Dataset