Zobrazeno 1 - 10
of 1 614
pro vyhledávání: '"Donald G, Truhlar"'
Publikováno v:
Research, Vol 7 (2024)
Quantification of kinetics parameters is indispensable for atmospheric modeling. Although theoretical methods can offer a reliable tool for obtaining quantitative kinetics for atmospheric reactions, reliable predictions are often limited by computati
Externí odkaz:
https://doaj.org/article/aed7a7bdf24441c6afbd63cbcaa9ac0d
Publikováno v:
Interdisciplinary Materials, Vol 1, Iss 4, Pp 517-525 (2022)
Abstract Mechanically interlocking structures that can enhance adhesion at the interface and regulate the stress distribution have been widely observed in biological systems. Inspired by the biological structures in the wings of beetles, we synthesiz
Externí odkaz:
https://doaj.org/article/cab223f2a3974c7c8aea97885242d9fd
Autor:
Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi
Publikováno v:
JACS Au, Vol 2, Iss 9, Pp 2029-2037 (2022)
Externí odkaz:
https://doaj.org/article/034949adfba5433faca4837ced253107
Autor:
Andrew S. Rosen, Victor Fung, Patrick Huck, Cody T. O’Donnell, Matthew K. Horton, Donald G. Truhlar, Kristin A. Persson, Justin M. Notestein, Randall Q. Snurr
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-10 (2022)
Abstract With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs) for electronic, optoelectronic, and energy storage applications, we present a dataset of predicted electronic structure properties for thousands of M
Externí odkaz:
https://doaj.org/article/e0c539f7b8f34ab1bf3579bc903a0157
Publikováno v:
Research, Vol 6 (2023)
The kinetics of Criegee intermediates are important for atmospheric modeling. However, the quantitative kinetics of Criegee intermediates are still very limited, especially for those with hydroxy groups. Here, we calculate rate constants for the unim
Externí odkaz:
https://doaj.org/article/0441f11da7dd4a558d2b34b99b735cb6
Autor:
Yifeng Zhu, Jian Zheng, Jingyun Ye, Yanran Cui, Katherine Koh, Libor Kovarik, Donald M. Camaioni, John L. Fulton, Donald G. Truhlar, Matthew Neurock, Christopher J. Cramer, Oliver Y. Gutiérrez, Johannes A. Lercher
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Molecular interactions with both oxides and metals are essential for heterogenous catalysis, leading to remarkable impacts on activity. Here the authors show that a direct link between Cu and ZrO2 in a metal organic framework is required to hydrogena
Externí odkaz:
https://doaj.org/article/b9cc9b6c73f347d99c9579e5b1e6e42f
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
Criegee intermediates have received much attention in atmospheric chemistry because of their importance in ozonolysis mechanisms. Here, using quantum mechanical kinetics, the authors reveal an unexpectedly fast mechanistic pathway for unimolecular re
Externí odkaz:
https://doaj.org/article/2884648f595e4ddd8db9b61c5cd7842e
Autor:
Xin He, Bo Yan, Xin Zhang, Zigeng Liu, Dominic Bresser, Jun Wang, Rui Wang, Xia Cao, Yixi Su, Hao Jia, Clare P. Grey, Henrich Frielinghaus, Donald G. Truhlar, Martin Winter, Jie Li, Elie Paillard
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-8 (2018)
The flammability and toxicity of the currently used electrolytes are the concerns that must be addressed. Here the authors show a non-fluorinated and non-toxic ionomeric aqueous gel electrolyte called water-in-ionomer that allows an enlargement of el
Externí odkaz:
https://doaj.org/article/117dec3597c745f398f2f3061fbd321e
Publikováno v:
Journal of Chemical Theory and Computation. 19:2419-2429
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7f2995aa2e60b053b9c7d9688ad0399d
https://doi.org/10.1021/acs.jctc.2c01173
https://doi.org/10.1021/acs.jctc.2c01173
Autor:
Jiaxin Ning, Donald G. Truhlar
Publikováno v:
The Journal of Physical Chemistry A. 127:2295-2305
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d9ce348b9d7a0aa480be6cfb5ab4b18
https://doi.org/10.1021/acs.jpca.2c08461
https://doi.org/10.1021/acs.jpca.2c08461