Zobrazeno 1 - 10
of 35
pro vyhledávání: '"Hong-Zhou Ye"'
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
Redox-active organic compounds that reversibly bind and release CO2 are promising candidates for carbon capture but are limited by the use of flammable, toxic aprotic electrolytes. Here the authors use salt-concentrated aqueous electrolytes in contin
Externí odkaz:
https://doaj.org/article/d23cb6c890514fa684c4275810e501c1
Autor:
Michael S. Chen, Joonho Lee, Hong-Zhou Ye, Timothy C. Berkelbach, David R. Reichman, Thomas E. Markland
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59f878db5d25dac548637af233b82893
https://doi.org/10.1021/acs.jctc.2c01203
https://doi.org/10.1021/acs.jctc.2c01203
Autor:
Teruhiko Saito, Megan R. Hill, Shao-Xiong Lennon Luo, Hong-Zhou Ye, Troy Van Voorhis, Jeremiah A. Johnson
Publikováno v:
Journal of the American Chemical Society. 144(50)
Novel approaches to the functionalization of commodity polymers could provide avenues for the synthesis of materials for next-generation electronic devices. Herein, we present a catalytic method for the conversion of common unsaturated polymers such
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb3ad6d8bf55ae8a75410317c74bd969
https://pubmed.ncbi.nlm.nih.gov/36475637
https://pubmed.ncbi.nlm.nih.gov/36475637
Publikováno v:
Journal of chemical theory and computation. 18(9)
We present an algorithm and implementation of integral-direct, density-fitted Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2) for periodic systems. The new code eliminates the formerly prohibitive storage requirements a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::68c603879dc59de6e049d2767b67fde1
https://pubmed.ncbi.nlm.nih.gov/35969856
https://pubmed.ncbi.nlm.nih.gov/35969856
Autor:
Jun, Jiang, Hong-Zhou, Ye, Klaas, Nauta, Troy, Van Voorhis, Timothy W, Schmidt, Robert W, Field
Publikováno v:
The journal of physical chemistry. A. 126(20)
Despite the long history of spectroscopic studies of the C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3a04aa5c5d7207648c506dd4bb35a1f9
https://pubmed.ncbi.nlm.nih.gov/35544770
https://pubmed.ncbi.nlm.nih.gov/35544770
Metallic solids are an enormously important class of materials, but they are a challenging target for accurate wave function-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9a732c9675f39d2f01e47204f9c75b90
http://arxiv.org/abs/2204.01563
http://arxiv.org/abs/2204.01563
Publikováno v:
Journal of Chemical Theory and Computation. 16:5035-5046
Recent developments in quantum embedding theories have provided attractive approaches to correlated calculations for large systems. In this work, we extend our previous work [J. Chem. Theory Comput...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22093af6854e715683a8745c9eca43e1
https://doi.org/10.1021/acs.jctc.0c00438
https://doi.org/10.1021/acs.jctc.0c00438
Autor:
Shuting Feng, Nolan M. Gallagher, Troy Van Voorhis, Jeremiah A. Johnson, Yun Guang Zhu, Hong-Zhou Ye, Yang Shao-Horn, Jeffrey Lopez
Publikováno v:
Angewandte Chemie International Edition. 59:3952-3955
We present the discovery of a novel radical cation formed through one-electron oxidation of an N-heterocyclic carbene-carbodiimide (NHC-CDI) zwitterionic adduct. This compound possesses a distonic electronic structure (spatially separate spin and cha
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::86fa63c897fda7826c58c9300054d4bf
https://doi.org/10.1002/anie.201915534
https://doi.org/10.1002/anie.201915534
Autor:
Nathan J. Oldenhuis, Stephen L. Craig, Shu Wang, Jeremiah A. Johnson, K. Peter Qin, Adam P. Willard, Troy Van Voorhis, Eric A. Alt, Hong-Zhou Ye
Publikováno v:
Angewandte Chemie. 132:2806-2814
Photoresponsive materials that change in response to light have been studied for a range of applications. These materials are often metastable during irradiation, returning to their pre-irradiated state after removal of the light source. Herein, we r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::16ad57e8a78db314b17eaf0b91858375
https://doi.org/10.1002/ange.201913297
https://doi.org/10.1002/ange.201913297
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of near-degenera
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2720791b602267babd83daf28dc4c46a