中国科学院机构知识库网格系统: 检索

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	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：30/0 \| 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：82/0 \| 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：14/0 \| 提交时间：2024/01/07 Molecular dynamics Atomic cluster expansion Fe-Co Alloy Density functional theory Phase transition Force field
	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：31/0 \| 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：18/0 \| 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：26/0 \| 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：22/0 \| 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
	Selection and mechanical evaluation of gamma/gamma boundary in gamma-TiAl alloy 期刊论文 OAI收割 INTERMETALLICS, 2020, 卷号: 126, 页码: 11 作者: Zhang, Jinhu; Teng, Chunyu; Meng, Zhichao; Xu, Haisheng; Yang, Liang \| 收藏 \| 浏览/下载：23/0 \| 提交时间：2021/02/02 Titanium alloy Elastic strain energy Interfacial energy difference gamma/gamma boundary Phase field model Molecular dynamics method