Zobrazeno 1 - 10
of 1 892
pro vyhledávání: '"Henry A. Schaefer"'
Publikováno v:
ACS Organic & Inorganic Au, Vol 4, Iss 2, Pp 258-267 (2024)
Externí odkaz:
https://doaj.org/article/96952de929a4448ebf042402844b7e6c
Autor:
Jinfeng Luo, Haoyu Chen, Huidong Li, Yongxiang Zheng, Qunchao Fan, Robert Bruce King, Henry F. Schaefer
Publikováno v:
Molecules, Vol 29, Iss 22, p 5337 (2024)
Hericene is an unusual hexaolefin consisting of three 1,3-diene units located on a rigid bicyclo [2.2.2]octane framework that restricts the geometrical relationships of metal atoms bonded to these olefinic units. In order to explore possible effects
Externí odkaz:
https://doaj.org/article/e59c907e76b04bb9b16670657c620613
Publikováno v:
Molecules, Vol 29, Iss 17, p 4165 (2024)
Trinuclear and tetranuclear ruthenium carbonyls of the types Ru3(CO)n(NO)2, Ru3(N)(CO)n(NO), Ru3(N)2(CO)n, Ru3(N)(CO)n(NCO), Ru3(CO)n(NCO)(NO), Ru4(N)(CO)n(NO), Ru4(N)(CO)n(NCO), and Ru4(N)2(CO)n related to species observed experimentally in the chem
Externí odkaz:
https://doaj.org/article/9bc4c5bf787b4b44ab3854927fe1907e
Autor:
Boris Galabov, Sonia Ilieva, Diana Cheshmedzhieva, Valya Nikolova, Vassil A. Popov, Boriana Hadjieva, Henry F. Schaefer
Publikováno v:
ACS Omega, Vol 7, Iss 10, Pp 8199-8208 (2022)
Externí odkaz:
https://doaj.org/article/4cd09410d3b54f5dad6d6e8267db592e
Publikováno v:
Molecules, Vol 28, Iss 2, p 904 (2023)
Three different pathways for the atomic iodine plus water trimer reaction I + (H2O)3 → HI + (H2O)2OH were preliminarily examined by the DFT-MPW1K method. Related to previous predictions for the F/Cl/Br + (H2O)3 reactions, three pathways for the I +
Externí odkaz:
https://doaj.org/article/558b6dc0ac9b453a94f714911121693c
Autor:
Addison K. Bralick, Erica C. Mitchell, Anna C. Doner, Annabelle R. Webb, Matthew G. Christianson, Justin M. Turney, Brandon Rotavera, Henry F. Schaefer
Publikováno v:
The Journal of Physical Chemistry A. 127:3743-3756
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6acf586692c7dce1c2c9f4d2d2ac705a
https://doi.org/10.1021/acs.jpca.2c07743
https://doi.org/10.1021/acs.jpca.2c07743
Publikováno v:
Journal of Chemical Theory and Computation. 19:1476-1486
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our method we ca
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::682b978db5fcfce3ca9c8dc3ea5098b6
https://doi.org/10.1021/acs.jctc.2c00996
https://doi.org/10.1021/acs.jctc.2c00996
Publikováno v:
The Journal of Physical Chemistry A. 127:956-965
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::488e95ebc8d70f15fe61f4ff018cab44
https://doi.org/10.1021/acs.jpca.2c08403
https://doi.org/10.1021/acs.jpca.2c08403
Autor:
Mei Tang, Guoliang Li, Minggang Guo, Guilin Liu, Yuqian Huang, Shuqiong Zeng, Zhenwei Niu, Nina Ge, Yaoming Xie, Henry F. Schaefer
Publikováno v:
Physical Chemistry Chemical Physics. 25:6780-6789
Comparison of the potential energy surface including the ZPVE corrections of the highly exothermic hydrogen abstraction reaction H2Te + OH with the H2Se + OH, H2S + OH, and H2O + OH reactions at the CCSD(T)/5Z level.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::18f6fbb104c220f6dbbe914e4b30a658
https://doi.org/10.1039/d2cp05989d
https://doi.org/10.1039/d2cp05989d
Publikováno v:
Organic Chemistry Frontiers. 10:1301-1308
The DFT study suggests that the polarization of CC bonds is not the controlling factor of outer-sphere bifunctional CC bond hydrogenations. Instead, the “push–pull” type π-conjugative effect can contribute to these reactions.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b1f3a587dc7c48ca44b92fe1ac5b87e2
https://doi.org/10.1039/d2qo02020c
https://doi.org/10.1039/d2qo02020c