Chemistry (Twin Cities)

Search results

• Supporting Data for "Effects of Electrolytes on Thermodynamics and Structure of Oligo(ethylene oxide)/Salt Solutions and Liquid–Liquid Equilibria of a Squalane/Tetraethylene Glycol Dimethyl Ether Blend"

  Shen, Z., Chen, Q. P., Lodge, T. & Siepmann, I., Data Repository for the University of Minnesota, 2021

  DOI: 10.13020/gpac-zb41, https://doi.org/10.13020/gpac-zb41

  Dataset

• Supporting data for "Catalysis-in-a-Box: Robotic Screening of Catalytic Materials in the Times of COVID-19 and Beyond"

  Kumar, G., Bossert, H., McDonald, D., Chatzidimitriou, A., Ardagh, A., Pang, Y., Lee, C., Tsapatsis, M., Abdelrahman, O. A. & Dauenhauer, P. J., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/6jvw-kq77, http://hdl.handle.net/11299/213839

  Dataset

• Supporting data for "Efficient Polymerization of Methyl-ε-Caprolactone Mixtures to Access Sustainable Aliphatic Polyesters"

  Batiste, D. C., Meyersohn, M. S., Hillmyer, M. A. & Watts, A., Data Repository for the University of Minnesota, 2019

  DOI: 10.13020/wac6-s078, https://doi.org/10.13020/wac6-s078

  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

• 1D SAXS Indexing Macro for Igor Pro

  Lindsay, A. P., Mueller, A. J., Mahanthappa, M., Lodge, T. & Bates, F. S., Data Repository for the University of Minnesota, Sep 8 2021

  https://hdl.handle.net/11299/223278

  Dataset

• Data for "Order and Disorder in ABCA′ Tetrablock Terpolymers"

  Dorfman, K., Radlauer, M. R., Arora, A., Matta, M. E., Bates, F. S. & Hillmyer, M. A., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/f0pj-0j55, http://hdl.handle.net/11299/217103

  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

• Supporting Data for “Renewable, Degradable, and Chemically Recyclable Cross-Linked Elastomers”

  Brutman, J. P., De Hoe, G. X., Hillmyer, M. A., Le, T. & Schneiderman, D. K., Data Repository for the University of Minnesota, 2017

  DOI: 10.13020/D6V599, https://doi.org/10.13020/D6V599

  Dataset

• Entropically-driven macrolide polymerizations for the synthesis of aliphatic polyester copolymers using titanium isopropoxide

  Hillmyer, M. A., Amador, A. G., Watts, A. & Neitzel, A. E., Data Repository for the University of Minnesota, Mar 11 2019

  DOI: 10.13020/6qe9-kv23, https://doi.org/10.13020/6qe9-kv23

  Dataset

• Supporting data for Primary data for Poly(4-ketovalerolactone) from Levulinic acid, Synthesis and Hydrolytic Degradation

  Xu, S., Wang, Y. & Hoye, T. R., Data Repository for the University of Minnesota, Jun 10 2020

  DOI: 10.13020/jw1d-a958, https://hdl.handle.net/11299/213931

  Dataset

• Computation-Ready Experimental Metal-Organic Framework (CoRE MOF) 2019 Dataset

  Chung, Y. G., Haldoupis, E., Bucior, B. J., Haranczyk, M., Lee, S., Vogiatzis, K. D., Ling, S., Milisavljevic, M., Zhang, H., Camp, J. S., Slater, B., Siepmann, J. I., Sholl, D. S. & Snurr, R. Q., ZENODO, Mar 2 2023

  DOI: 10.5281/zenodo.7691378, https://zenodo.org/record/7691378

  Dataset

• Poly(isoprenecarboxylates) from Glucose via Anhydromevalonolactone

  Ball-Jones, N., Fahnhorst, G. W. & Hoye, T. R., Data Repository for the University of Minnesota, 2018

  DOI: 10.13020/D6FH5H, https://doi.org/10.13020/D6FH5H

  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

• Thermal Processing of Diblock Copolymer Melts Mimics Metallurgy

  Arora, A., Bates, F. S., Dorfman, K. D., Hillmyer, M. A., Kim, K., Lewis III, R. M. & Schulze, M. W., Data Repository for the University of Minnesota, 2017

  DOI: 10.13020/D6QK5P, https://doi.org/10.13020/D6QK5P

  Dataset

• Alkane dataset for reactive chemistry neural network potentials at DFT and CASPT2 level

  Hu, Q. & Goodpaster, J., ZENODO, May 29 2023

  DOI: 10.5281/zenodo.7983019, https://zenodo.org/record/7983019

  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

• 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

• Supporting Information for Ligand effects on Decarbonylation of Palladium-acyl Complexes

  Wiessner, T., Fosu, S. A., Parveen, R., Vlaisavljevich, B., Tolman, W. B. & Rath, N. P., Data Repository for the University of Minnesota, 2020

  DOI: 10.13020/xpa3-w249, https://hdl.handle.net/11299/216694

  Dataset

• Supporting data for Consequences of Grafting Density on the Linear Viscoelastic Behavior of Graft Polymers

  Bates, F. S., Chang, A. B., Grubbs, R. H., Haugan, I. N., Hillmyer, M. A., Lin, T.-P. & Maher, M. J., Data Repository for the University of Minnesota, 2018

  DOI: 10.13020/D6T97M, https://doi.org/10.13020/D6T97M

  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

• 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

• 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

• 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

• 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

• 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