Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Fuchun Ge"'
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Publikováno v:
Advanced Science, Vol 10, Iss 8, Pp n/a-n/a (2023)
Abstract Molecules with strong two‐photon absorption (TPA) are important in many advanced applications such as upconverted laser and photodynamic therapy, but their design is hampered by the high cost of experimental screening and accurate quantum
Externí odkaz:
https://doaj.org/article/1b7d4cb83504495ba9507aee341c0a6f
Publikováno v:
iScience, Vol 24, Iss 5, Pp 102397- (2021)
Summary: Fucosylation and its fucosidic linkage-specific motifs are believed to be essential to understand their distinct roles in cellular behavior, but their quantitative information has not yet been fully disclosed due to the requirements of ultra
Externí odkaz:
https://doaj.org/article/756c12acb9e04717a0731e393b1216b4
Autor:
Mohammad Atif Faiz Afzal, Mario Barbatti, Stefano Battaglia, Liqun Cao, Tucker Carrington, Rose K. Cersonsky, Bili Chen, Guanhua Chen, Bruno Cuevas-Zuviría, Leyuan Cui, Hongsheng Dai, Sandip De, Pavlo O. Dral, Ignacio Fdez. Galván, Owen Fresse-Colson, Gang Fu, Fuchun Ge, Johannes Hachmann, Mojtaba Haghighatlari, Yi-Fan Hou, Eugen Hruska, Manabu Ihara, Bin Jiang, Hong Jiang, Jun Jiang, Grier M. Jones, Alexei A. Kananenka, Julien Lam, Zhenggang Lan, Gaétan Laurens, Wei Liang, Roland Lindh, Fang Liu, Hong Liu, Zhi-Pan Liu, Sergei Manzhos, Philipp Marquetand, Jiawei Peng, Max Pinheiro Jr, Aatish Pradhan, Jan Řezáč, P.D.Varuna S. Pathirage, Cheng Shang, Aditya Sonpal, Peifeng Su, Huai-Yang Sun, Gauthier Tallec, Arif Ullah, Gaurav Vishwakarma, Konstantinos D. Vogiatzis, Jingchun Wang, Shuai Wang, Julia Westermayr, Jiang Wu, Xun Wu, Bao-Xin Xue, Jinzhe Zeng, Lina Zhang, Yaolong Zhang, Yi Zhao, Xiao Zheng, Xinxin Zhong, Tong Zhu, Yifei Zhu, Tetiana Zubatiuk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed5888a7f4b03ffdc888de345270d64
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
The KREG and pKREG models were proven to enable accurate learning of multidimensional single-molecule surfaces of quantum chemical properties such as ground-state potential energies, excitation energies, and oscillator strengths. These models are bas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdcf41ca1bc36956baf69f75debe2fff
https://doi.org/10.26434/chemrxiv-2022-b5bnt
https://doi.org/10.26434/chemrxiv-2022-b5bnt
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Molecules with strong two-photon absorption (TPA) are important in many advanced applications such as upconverted laser and photodynamic therapy, but their design is hampered by the high cost of experimental screening and accurate quantum chemical (Q
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9a6a9ffc4a2d63e4b78ea26314f6dd1
https://doi.org/10.26434/chemrxiv-2022-l1r9s-v2
https://doi.org/10.26434/chemrxiv-2022-l1r9s-v2
Autor:
Yuming Su, Yiheng Dai, Yifan Zeng, Caiyun Wei, Yangtao Chen, Fuchun Ge, Peikun Zheng, Da Zhou, Pavlo O. Dral, Cheng Wang
Two-photon absorption has wide applications in bioimaging, photodynamic therapy, and three-dimensional printing. De-signing molecules with a large two-photon absorption cross section (TPACS) is thus highly desirable for advancing these technologies.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9dc4f909e6120a2915036bf92f343d06
https://doi.org/10.26434/chemrxiv-2022-l1r9s
https://doi.org/10.26434/chemrxiv-2022-l1r9s
We demonstrate that artificial intelligence (AI) can learn four-dimensional (4D) atomistic systems in the spacetime continuum. Given the initial conditions – nuclear positions and velocities at time zero – the proposed 4D-atomistic AI (4D-A2I) mo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b18bc941b888d75208604c8101ee7986
https://doi.org/10.26434/chemrxiv-2022-qf75v
https://doi.org/10.26434/chemrxiv-2022-qf75v
Publikováno v:
Chemical Science
Chemical Science, The Royal Society of Chemistry, In press, ⟨10.1039/d1sc03564a⟩
Chemical Science, In press, ⟨10.1039/d1sc03564a⟩
Chemical Science, The Royal Society of Chemistry, In press, ⟨10.1039/d1sc03564a⟩
Chemical Science, In press, ⟨10.1039/d1sc03564a⟩
Quantum-chemistry simulations based on potential energy surfaces of molecules provide invaluable insight into the physicochemical processes at the atomistic level and yield such important observables as reaction rates and spectra. Machine learning po
Publikováno v:
The Journal of Chemical Physics. 158:074103
Artificial intelligence-enhanced quantum mechanical method 1 (AIQM1) is a general-purpose method that was shown to achieve high accuracy for many applications with a speed close to its baseline semiempirical quantum mechanical (SQM) method ODM2*. Her