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浏览/检索结果: 共6条，第1-6条 帮助 已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach 期刊论文 ADVANCED FUNCTIONAL MATERIALS, 2022, 卷号: 32, 期号: 23, 页码: 1-9 作者:  Cai, WB (Cai, Wenbing) [1];  Abudurusuli, A (Abudurusuli, Ailijiang) [1] , [2];  Xie, CW (Xie, Congwei) [1];  Tikhonov, E (Tikhonov, Evgenii) [1];  Li, JJ (Li, Junjie) [1] , [2] 收藏  |  浏览/下载：24/0  |  提交时间：2022/06/21 crystal structure prediction  high-throughput computation and screening  machine learning  nonlinear optical material  second harmonic generation response   On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach 期刊论文 International Journal of Chemical Engineering, 2022, 卷号: 2022 作者:  Wang, Jianjun;  Molla Jafari, Mohammad Mahdi 收藏  |  浏览/下载：19/0  |  提交时间：2022/04/21 Chemical bonds  Computation theory  Density functional theory  Electronic structure  Inorganic compounds  Spin dynamics  Transition metal compounds  Transition metals  Density functional theory simulations  Electronic.structure  Gaussian process regression  High-throughput  Inorganics  Kernel function  Robust modeling  Spin state  Structure property  Transition-metal complex   Computation and data driven discovery of topological phononic materials 期刊论文 NATURE COMMUNICATIONS, 2021, 卷号: 12, 期号: 1, 页码: 12 作者:  Li, Jiangxu;  Liu, Jiaxi;  Baronett, Stanley A.;  Liu, Mingfeng;  Wang, Lei 收藏  |  浏览/下载：15/0  |  提交时间：2021/10/15 Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 32, 页码: 18501-18509 作者:  Hu, T;  Hu, MM;  Gao, B;  Li, W;  Wang, XH 收藏  |  浏览/下载：21/0  |  提交时间：2018/12/25 Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 32, 页码: 18501-18509 作者:  Hu, Tao;  Hu, Minmin;  Gao, Bo;  Li, Wu;  Wang, Xiaohui 收藏  |  浏览/下载：0/0  |  提交时间：2021/02/02 Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 卷号: 122, 期号: 32, 页码: 18501-18509 作者:  Hu, Tao;  Hu, Minmin;  Gao, Bo;  Li, Wu;  Wang, Xiaohui 收藏  |  浏览/下载：0/0  |  提交时间：2021/02/02