Chemistry (Twin Cities)

Search results

• 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

• 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

• Two-dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

  Shi, K., Li, Z., Anstine, D., Tang, D., Colina, C., Sholl, D., Siepmann, I. & Snurr, R., ZENODO, Oct 19 2022

  DOI: 10.5281/zenodo.5481697, https://zenodo.org/record/5481697

  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

• 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

• 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

• SHARC-MN v3.0

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

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

  Dataset

• Supporting data for Polymeric medical sutures: An exploration of polymers and green chemistry

  Distefano, M. D., Javner, C. H., Knutson, C. M., Schneiderman, D. K., Wissinger, J. E. & Yu, M., Data Repository for the University of Minnesota, 2018

  http://hdl.handle.net/11299/192814

  Dataset

• Supplementary Data for "Influence of First And Second Coordination Environment on Structural Fe(II) Sites in MIL-101 for C-H Bond Activation in Methane"

  Vitillo, J. G., Lu, C. C., Cramer, C. J., Bhan, A. & Gagliardi, L., ZENODO, 2020

  DOI: 10.5281/zenodo.4256607, https://zenodo.org/record/4256607

  Dataset

• Supporting Data for “Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone”

  Cramer, C., Mandal, M., Mitchell, L. A., Neisen, B. D., Stasiw, D. E. & Tolman, W., Data Repository for the University of Minnesota, 2017

  DOI: 10.13020/D6F60H, https://doi.org/10.13020/D6F60H

  Dataset

• Calculations and simulations of dust factor (K) and sinking velocity of particle-free Trichodesmium colonies (v0)

  Wang, S., Zhang, F., Koedooder, C., Qafoku, O., Basu, S., Krisch, S., Visser, A.-N., Eichner, M., Kessler, N., Boiteau, R. M., Gledhill, M. & Shaked, Y., ZENODO, Dec 7 2023

  DOI: 10.5281/zenodo.10290901, https://zenodo.org10290901

  Dataset