Zobrazeno 1 - 10
of 352 019
pro vyhledávání: '"the transition state"'
Autor:
Hou, Yaning1 (AUTHOR), Chen, Jingyun1 (AUTHOR), Liu, Weizhe1 (AUTHOR) ynhou@henu.edu.cn, Zhu, Gaohua1 (AUTHOR), Yang, Qianying1 (AUTHOR), Wang, Xin1 (AUTHOR) wx@henu.edu.cn
Publikováno v:
Molecules. Dec2024, Vol. 29 Issue 23, p5518. 13p.
Autor:
Inada, Shiori1 (AUTHOR) inada@eps.s.u-tokyo.ac.jp, Hama, Tetsuya2 (AUTHOR), Tachibana, Shogo1,3 (AUTHOR)
Publikováno v:
Journal of Chemical Physics. 4/21/2024, Vol. 160 Issue 15, p1-9. 9p.
Ruthenium(II) polypyridine compounds often have a relatively long lived triplet metalligand charge transfer (3MLCT) state, making these complexes useful as chromophores for photoactivated electron transfer in photomolecular devices (PMDs). As differe
Externí odkaz:
http://arxiv.org/abs/2411.04834
Autor:
Kunert-Bajraszewska, M., Krauze, A., Kimball, A. E., Stawarz, L., Kharb, P., Stern, D., Mooley, K., Nyland, K., Koziel-Wierzbowska, D.
We present multi-frequency and high-resolution studies of a sample of 24 radio transients sources discovered by comparing the NRAO VLA Sky Survey (NVSS) and Very Large Array Sky Survey (VLASS) surveys. All of them are characterized by a significant i
Externí odkaz:
http://arxiv.org/abs/2412.07702
Autor:
Yamaguchi, Yoshiyuki Y.
The three-body Lennard-Jones system on the plane has a transition state, which is the straight conformation located at a saddle point of the potential energy landscape. We show that the transition state can be dynamically stabilized by excited vibrat
Externí odkaz:
http://arxiv.org/abs/2409.00932
Autor:
Rydzewski, Jakub
Understanding the behavior of complex molecular systems is a fundamental problem in physical chemistry. To describe the long-time dynamics of such systems, which is responsible for their most informative characteristics, we can identify a few slow co
Externí odkaz:
http://arxiv.org/abs/2409.06428
Reactive angular distributions of the benchmark F + H2(vi = 0) -> F H(vf = 3) + H reaction show unusual propensity towards small scattering angles, a subject of a long debate in the literature. We use Regge trajectories to quantify the resonance cont
Externí odkaz:
http://arxiv.org/abs/2408.16134
Akademický článek
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Autor:
Zhang, Qing1 (AUTHOR), Zhu, Wanying1 (AUTHOR), He, Shisi1 (AUTHOR), Lei, Jiaqi1 (AUTHOR), Xu, Liangsheng1 (AUTHOR), Hu, Shiying1 (AUTHOR), Zhang, Zheng1 (AUTHOR), Cai, Dongbo1 (AUTHOR) caidongbo@hubu.edu.cn, Chen, Shouwen1 (AUTHOR) mel212@126.com
Publikováno v:
Microbial Cell Factories. 11/4/2024, Vol. 23 Issue 1, p1-15. 15p.
CatTSunami: Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks
Direct access to transition state energies at low computational cost unlocks the possibility of accelerating catalyst discovery. We show that the top performing graph neural network potential trained on the OC20 dataset, a related but different task,
Externí odkaz:
http://arxiv.org/abs/2405.02078