中国科学院机构知识库网格系统: 检索

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	Structural Engineering of FDT toward Promising Spiro-Typed Hole-Transporting Materials: Promoting the Hole Transport and Stabilizing the HOMO Levels 期刊论文 OAI收割 Journal of Physical Chemistry C, 2022, 卷号: 126, 期号: 28, 页码: 11529-11536 作者: Sun, Zhu-Zhu; Yang, Jie; Ding, Wei-Lu; Liu, Jing-Lun; Xu, Xing-Lei \| 收藏 \| 浏览/下载：0/0 \| 提交时间：2023/06/26 Band structure - Energy policy - Hole mobility - Molecular orbitals - Perovskite - Red Shift
	Many-core acceleration of the first-principles all-electron quantum perturbation calculations 期刊论文 OAI收割 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 267, 页码: 8 作者: Shang, Honghui; Duan, Xiaohui; Li, Fang; Zhang, Libo; Xu, Zhiqian \| 收藏 \| 浏览/下载：50/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Many-core architecture Linear scaling MPI Numeric atomic orbitals
	Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory 期刊论文 OAI收割 COMPUTER PHYSICS COMMUNICATIONS, 2021, 卷号: 258, 页码: 11 作者: Shang, Honghui; Liang, WanZhen; Zhang, Yunquan; Yang, Jinlong \| 收藏 \| 浏览/下载：39/0 \| 提交时间：2021/12/01 Density-functional perturbation theory Linear scaling MPI Numeric atomic orbitals Density-function theory
	The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package 期刊论文 OAI收割 COMPUTER PHYSICS COMMUNICATIONS, 2020, 卷号: 254, 页码: 9 作者: Shang, Honghui; Xu, Lei; Wu, Baodong; Qin, Xinming; Zhang, Yunquan \| 收藏 \| 浏览/下载：48/0 \| 提交时间：2020/12/10 Density-functional theory Hartree-Fock Hybrid functionals Numeric atomic orbitals Linear scaling MPI
	Synergistic Features of Superoxide Molecule Anchoring and Charge Transfer on Two-Dimensional Ti3C2Tx MXene for Efficient Peroxymonosulfate Activation 期刊论文 OAI收割 ACS APPLIED MATERIALS & INTERFACES, 2020, 卷号: 12, 期号: 8, 页码: 9209-9218 作者: \| 收藏 \| 浏览/下载：32/0 \| 提交时间：2021/09/15 Fenton-like reactions Ti3C2Tx monolayer dimensional reduction frontier orbitals active sites
	A series of blue-green-yellow-red emitting Cu(I) complexes: Molecular structure and photophysical performance 期刊论文 OAI收割 Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy, 2019, 卷号: 223, 页码: 8 作者: L.M.Zhang; Q.H.Zuo \| 收藏 \| 浏览/下载：17/0 \| 提交时间：2020/08/24 Phosphorescent Cu(I),Molecular structure,Conjugation plane,Frontier,molecular orbitals,ligand,photosensitizers,emission,Spectroscopy
	Solvation effect on the ESIPT mechanism of 2-(4 '-amino-2 '-hydroxyphenyl)-1H-imidazo- [4,5-c]pyridine 期刊论文 OAI收割 JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 261-269 作者: Wang, Yi; Tang, Zhe; Lu, Meiheng; Liu, Kangjing; Zhao, Yanliang \| 收藏 \| 浏览/下载：76/0 \| 提交时间：2019/06/20 ESIPT Molecular electrostatic potential surface Frontier molecular orbitals Potential-energy curves
	Solvation effect on the esipt mechanism of 2-(4 '-amino-2 '-hydroxyphenyl)-1h-imidazo- [4,5-c]pyridine 期刊论文 iSwitch采集 Journal of photochemistry and photobiology a-chemistry, 2018, 卷号: 367, 页码: 261-269 作者: Tang, Zhe; Lu, Meiheng; Liu, Kangjing; Zhao, Yanliang; Qi, Yutai 收藏 \| 浏览/下载：90/0 \| 提交时间：2019/05/08 Esipt Molecular electrostatic potential surface Frontier molecular orbitals Potential-energy curves
	A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol 期刊论文 OAI收割 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 10, 页码: 8 作者: Song, Xiaoyan; Yang, Dapeng; Zhang, Tianjie; Yang, Guang; Jia, Min \| 收藏 \| 浏览/下载：24/0 \| 提交时间：2019/06/20 ESIPT frontier molecular orbitals infrared spectra intramolecular hydrogen bond