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浏览/检索结果: 共101条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Intrinsic Chemical Drivers of Organic Aerosol Volatility: From Experimental Insights to Model Predictions 期刊论文  OAI收割 JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES, 2024, 卷号: 129, 期号: 21, 页码: 13 作者:  Jiang, Bin;  Zhao, Shizhen;  Chen, Wei;  Tian, Lele;  Hu, Weiwei   |  收藏  |  浏览/下载：6/0  |  提交时间：2025/04/01 volatility  FT-ICR MS  double bond equivalents  molecular compositions  phase distributions   Interfacial role of Ionic liquids in CO2 electrocatalytic Reduction: A mechanistic investigation 期刊论文  OAI收割 CHEMICAL ENGINEERING JOURNAL, 2023, 卷号: 457, 页码: 10 作者:  Guo, Shuai;  Liu, Yawei   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/05/19 Ionic liquids  CO(2 )electrocatalytic reduction reaction  Density functional theory  Transition state  Hydrogen bond  Molecular dynamics simulations   Revisiting the structure, interaction, and dynamical property of ionic liquid from the deep learning force field 期刊论文  OAI收割 JOURNAL OF POWER SOURCES, 2023, 卷号: 555, 页码: 8 作者:  Ling, Yulong;  Li, Kun;  Wang, Mi;  Lu, Junfeng;  Wang, Chenlu   |  收藏  |  浏览/下载：29/0  |  提交时间：2023/02/24 Ionic liquids  Molecular dynamics simulations  Force field  Hydrogen bond  Machine learning   Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids 期刊论文  OAI收割 AICHE JOURNAL, 2022, 页码: 12 作者:  Zhao, Tongtong;  Zeng, Shaojuan;  Li, Yao;  Bai, Yinge;  Bai, Lu   |  收藏  |  浏览/下载：28/0  |  提交时间：2023/02/24 hydrogen bond  interface effect  ionic liquids  molecular dynamics simulation  NH3 capture   The differences and cooperativity between Ge (Sn)center dot center dot center dot O tetrel bonds and X (X = F, Cl, Br, and I)center dot center dot center dot O halogen bonds 期刊论文  OAI收割 CHEMICAL PHYSICS, 2020, 卷号: 534, 页码: 6 作者:  Li, Yuchun;  Wang, Xiaoting;  Wang, Hui;  Lu, Yunxiang;  Zhu, Zhengdan   |  收藏  |  浏览/下载：29/0  |  提交时间：2020/07/01 Noncovalent bond  First-principles  Molecular structure  Electronic properties  Cooperative effect   Anion Photoelectron Spectroscopy and Theoretical Study of HAuCN and [HAuCN](-): Spin-Orbit Coupling and Low-Lying Excited States 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 23, 页码: 4712-4719 作者:  Xiong, XG;  Liu, HT   |  收藏  |  浏览/下载：45/0  |  提交时间：2021/09/06 CORRELATED MOLECULAR CALCULATIONS  ORDER REGULAR APPROXIMATION  NATURAL RESONANCE THEORY  GAUSSIAN-BASIS SETS  GOLD CHEMISTRY  VALENCE INDEXES  ELECTRONIC-STRUCTURE  STATISTICAL AVERAGE  PERTURBATION-THEORY  BOND ORDER   Investigation on the excited state intramolecular proton transfer process for the novel 2-(3,5-dichloro-2-hydroxy-phenyl)-benzooxazole-5-carboxylicacid system 期刊论文  OAI收割 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 10, 页码: 9 作者:  Gao, Haiyan;  Yang, Xiaohui;  Zhang, Tianjie;  Yang, Dapeng   |  收藏  |  浏览/下载：91/0  |  提交时间：2019/12/02 charge density differences  charge redistribution  ESIPT  frontier molecular orbital  intramolecular hydrogen bond   A comparative study of S center dot center dot center dot pi chalcogen bonds between SF2 or SFH and C-C multiple bonds 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2019, 卷号: 1188, 页码: 62-68 作者:  Su, He;  Wu, Han;  Wang, Hui;  Wang, Hongyan;  Ni, Yuxiang   |  收藏  |  浏览/下载：22/0  |  提交时间：2020/07/01 Noncovalent chalcogen bond  First-principles  Molecular structure  Electronic properties  Energetic effects   Construction of stabilized (R)-selective amine transaminase from Aspergillus terreus by consensus mutagenesis 期刊论文  OAI收割 JOURNAL OF BIOTECHNOLOGY, 2019, 卷号: 293, 页码: 8-16 作者:  Xie, Dong-Fang;  Yang, Jun-Xing;  Lv, Chang-Jiang;  Mei, Jia-Qi;  Wang, Hong-Peng   |  收藏  |  浏览/下载：81/0  |  提交时间：2019/05/22 Amine transaminase  Consensus mutagenesis  Hydrogen bond  Molecular dynamics simulation  Thermostability   Theoretical Elucidation of beta-O-4 Bond Cleavage of Lignin Model Compound Promoted by Sulfonic Acid-Functionalized Ionic Liquid 期刊论文  OAI收割 FRONTIERS IN CHEMISTRY, 2019, 卷号: 7, 页码: 11 作者:  Zhang, Yaqin;  Huo, Feng;  Wang, Yanlei;  Xia, Yu;  Tan, Xin   |  收藏  |  浏览/下载：54/0  |  提交时间：2019/04/03 lignin  ionic liquid  DFT  molecular dynamics  beta-O-4 bond  reaction mechanism