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浏览/检索结果: 共166条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择作者升序作者降序发表日期升序发表日期降序题名升序题名降序提交时间升序提交时间降序 Spectroscopic constants and anharmonic force field of thiocarbonyl thioketen and its isomers: A theoretical study 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMICAL PHYSICS, 2025, 卷号: 38, 期号: 4, 页码: 457-470 作者:  Pang, Weixiu;  Sun, Yunbin;  Zhao, Jianjun;  Song, Xiaomin;  Wang, Meishan   |  收藏  |  浏览/下载：1/0  |  提交时间：2025/11/04 Anharmonic force field  Spectroscopic constants  Molecular structures  Thiocarbonyl thioketen   The emergence of machine learning force fields in drug design 期刊论文  OAI收割 MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36 作者:  Chen, Mingan;  Jiang, Xinyu;  Zhang, Lehan;  Chen, Xiaoxu;  Wen, Yiming   |  收藏  |  浏览/下载：53/0  |  提交时间：2024/02/19 computational chemistry  drug design  force field  machine learning  molecular modeling   Strain sensitivity and microscopic deformation mechanism of graphene foam containing active nanoparticles under magnetic fields 期刊论文  OAI收割 MECHANICS OF MATERIALS, 2023, 卷号: 184, 页码: 104752 作者:  Khan, MuhammadBilal;  Wang C(王超);  Wang, Shuai;  Chen, Shaohua   |  收藏  |  浏览/下载：107/0  |  提交时间：2023/09/26 Magnetic aerogel  External field  Strain sensitivity  Micro deformation mechanism  Coarse-grained molecular dynamics   Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion 期刊论文  OAI收割 CHEMICAL PHYSICS LETTERS, 2023, 卷号: 826, 页码: 6 作者:  Li, Yongle;  Xu, Feng;  Hou, Long;  Sun, Luchao;  Su, Haijun   |  收藏  |  浏览/下载：58/0  |  提交时间：2024/01/07 Molecular dynamics  Atomic cluster expansion  Fe-Co Alloy  Density functional theory  Phase transition  Force field   Molecular insights into ions permeation and destruction behavior in methane hydrate driven by electrostatic fields 期刊论文  OAI收割 FUEL, 2023, 卷号: 346, 页码: 12 作者:  Chen, Jie;  Zhang, Zhengcai;  Hao, Yongchao;  Jimenez, Daniel Porfirio Luis;  Xu, Jiafang   |  收藏  |  浏览/下载：15/0  |  提交时间：2025/11/14 Ion migration  Methane hydrate  Electrostatic field  Molecular dynamics simulation   Electropumping of water in nanochannels using non-uniform electric fields 期刊论文  OAI收割 CHEMICAL ENGINEERING SCIENCE, 2023, 卷号: 267, 页码: 12 作者:  Xu, Yinxiang;  Xu, Junbo;  Liu, Huizhou;  Yang, Chao   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/05/19 Electropumping  Net flow  Nanochannel  Molecular dynamics simulation  Non -uniform electric field   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：57/0  |  提交时间：2023/02/24 Ionic liquids  Molecular dynamics simulations  Force field  Hydrogen bond  Machine learning   Molecular dynamics simulation of phosphoric acid-based geopolymer 期刊论文  OAI收割 JOURNAL OF SOLID STATE CHEMISTRY, 2022, 卷号: 312, 期号: -, 页码: - 作者:  Huang, Kangqiao;  Zhou, Wei;  Hu, Haixiang;  Liu, Xinghong;  Chang, Xiaolin   |  收藏  |  浏览/下载：46/0  |  提交时间：2023/08/02 Phosphoric acid-based geopolymer (PABG)  Molecular dynamics (MD) simulation  The modified Dreiding force field  The new macromolecular model  Structural and mechanical properties   Phase behaviors of ionic liquids attributed to the dual ionic and organic nature 期刊论文  OAI收割 COMMUNICATIONS IN THEORETICAL PHYSICS, 2022, 卷号: 74, 期号: 9, 页码: 97601 作者:  Tang, Chenyu;  Wang, Yanting   |  收藏  |  浏览/下载：53/0  |  提交时间：2023/01/16 MOLECULAR-DYNAMICS SIMULATION  COARSE-GRAINED MODELS  AB-INITIO DATA  FORCE-FIELD  NANOSTRUCTURAL ORGANIZATION  SPATIAL HETEROGENEITY  BENZENE MIXTURES  TAIL AGGREGATION  CAR-PARRINELLO  CONFINED WATER   Understanding the effects of salinity on bitumen-calcite interactions 期刊论文  OAI收割 FUEL PROCESSING TECHNOLOGY, 2021, 卷号: 213 作者:  Wang, Junyan;  Bai, Yun;  Sui, Hong;  Li, Xingang;  He, Lin   |  收藏  |  浏览/下载：36/0  |  提交时间：2021/12/01 MOLECULAR-DYNAMICS SIMULATIONS  GENERAL FORCE-FIELD  IMPROVED OIL-RECOVERY  CHEMICAL-TRACER TESTS  SURFACE-STRUCTURE  CARBONATE/BRINE INTERFACE  ASPHALTENE ADSORPTION  WATER  WETTABILITY  IMPACT