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检索条件"机构=Computational Modeling and Design Laboratory"
21 条 记 录,以下是1-10 订阅
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Thermodynamics and dielectric response of BaTiO_(3)by data-driven modeling
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npj computational Materials 2022年 第1期8卷 1998-2014页
作者: Lorenzo Gigli Max Veit Michele Kotiuga Giovanni Pizzi Nicola Marzari Michele Ceriotti Laboratory of Computational Science and Modeling(COSMO) Institute of MaterialsÉcole Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL) École Polytechnique Fédérale de LausanneCH-1015LausanneSwitzerland
modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort,requiring an accurate description of the electronic processes and t... 详细信息
来源: 评论
Probing the effects of broken symmetries in machine learning
arXiv
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arXiv 2024年
作者: Langer, Marcel F. Pozdnyakov, Sergey N. Ceriotti, Michele Laboratory of Computational Science and Modeling National Centre for Computational Design Discovery of Novel Materials MARVEL Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland
Symmetry is one of the most central concepts in physics, and it is no surprise that it has also been widely adopted as an inductive bias for machine-learning models applied to the physical sciences. This is especially... 详细信息
来源: 评论
Conformational Folding Activates Photoinduced Electron Transfer
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CCS Chemistry 2024年 第11期6卷 2804-2813页
作者: Shiqing Huang Syed Ali Abbas Abedi Zhifeng Li Rongrong Huang Xiaoyu Yan Mohammad Izadyar Qinglong Qiao Yu Fang Zhaochao Xu Xiaogang Liu Fluorescence Research Group Singapore University of Technology and DesignSingapore 487372 School of Chemistry and Life Resources Renmin University of ChinaBeijing 100872 CAS Key Laboratory of Separation Science for Analytical Chemistry Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 Research Center for Modeling and Computational Sciences Faculty of ScienceFerdowsi University of MashhadMashhad *** Key Laboratory of Applied Surface and Colloid Chemistry(Ministry of Education) School of Chemistry and Chemical EngineeringShaanxi Normal UniversityXi’anShaanxi 710119
Photoinduced electron transfer(PET)is a critical process in many functional materials,underpinning various technological applications(i.e.,fluorescent probes and photocatalysts).Despite its signifi-cance,the detailed ... 详细信息
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Efficient SVV stabilized triangular spectral element methods for incompressible flows of high Reynolds numbers
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Advances in Aerodynamics 2022年 第1期4卷 58-77页
作者: Lizhen Chen Tao Tang Chuanju Xu Beijing Computational Science Research Center Beijing100193People’s Republic of China Division of Science and Technology BNU-HKBU United International CollegeZhuhaiGuangdongPeople’s Republic of China Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and TechnologyShenzhenPeople’s Republic of China School of Mathematical Sciences and Fujian Provincial Key Laboratory of Mathematical Modeling and High-Performance Scientific ComputingXiamen UniversityXiamen361005People’s Republic of China
In this paper,we propose a spectral vanishing viscosity method for the triangular spectral element computation of high Reynolds number incompressible *** can be regarded as an extension of a similar stabilization tech... 详细信息
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Leveraging generative AI for urban digital twins: a scoping review on the autonomous generation of urban data, scenarios, designs, and 3D city models for smart city advancement
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Urban Informatics 2024年 第1期3卷 1-44页
作者: Xu, Haowen Omitaomu, Femi Sabri, Soheil Zlatanova, Sisi Li, Xiao Song, Yongze Computational Urban Sciences Group Oak Ridge National Laboratory Oak Ridge USA Urban Digital Twin Lab School of Modeling Simulation and Training University of Central Florida Orlando USA The School of Built Environment UNSW Sydney Australia Transport Studies Unit University of Oxford Oxford UK School of Design and the Built Environment Curtin University Bentley Australia
The digital transformation of modern cities by integrating advanced information, communication, and computing technologies has marked the epoch of data-driven smart city applications for efficient and sustainable urba...
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First-principles-based prediction of yield strength in the RhIrPdPtNiCu high-entropy alloy
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npj computational Materials 2019年 第1期5卷 1017-1023页
作者: Binglun Yin William A.Curtin Laboratory for Multiscale Mechanics Modeling(LAMMM)and National Centre for Computational Design and Discovery of Novel Materials(NCCR MARVEL) École Polytechnique Fédérale de Lausanne1015 LausanneSwitzerland
High-entropy alloys are random alloys with five or more components,often near equi-composition,that often exhibit excellent mechanical *** the design of new materials across the wide composition space requires an abil... 详细信息
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Novel ligand-based docking;molecular dynamic simulations;and absorption, distribution, metabolism, and excretion approach to analyzing potential acetylcholinesterase inhibitors for Alzheimer's disease
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Journal of Pharmaceutical Analysis 2018年 第6期8卷 413-420页
作者: Subramaniyan Vijayakumar Palani Manogar Srinivasan Prabhu Ram Avadhar Sanjeevkumar Singh Computational Phytochemistry Laboratory PG and Research Department of Botany and Microbiology AVVM Sri Pushpam College (Autonomous) Poondi Computer Aided Drug Design and Molecular Modeling Laboratory Department of Bioinformatics Alagappa University
Acetylcholinesterase(AChE) plays an important role in Alzheimer's disease(AD). The excessive activity of AChE causes various neuronal problems, particularly dementia and neuronal cell deaths. Generally, antiAChE d... 详细信息
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Aerodynamic design exploration through point-by-point pareto set identification with local surrogate models
Aerodynamic design exploration through point-by-point pareto...
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AIAA/ASCE/AHS/ASC Structures, Structural Dynamics, and Materials Conference, 2018
作者: Amrit, Anand Leifsson, Leifur Koziel, Slawomir Computational Design Laboratory Iowa State University Department of Aerospace Engineering AmesIA50011 United States Engineering Optimization & Modeling Center Reykjavik University School of Science and Engineering Menntavegur 1 Reykjavik101 Iceland
Aerodynamic design is inherently a multi-objective problem. Obtaining the best possible trade-offs between various aerodynamic objectives can be computationally expensive when only high-fidelity computational fluid dy... 详细信息
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Efficient inverse design of transonic airfoils using variable-resolution models and manifold mapping
Efficient inverse design of transonic airfoils using variabl...
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AIAA Aerospace Sciences Meeting, 2018
作者: Du, Xiaosong Leifsson, Leifur Koziel, Slawomir Department of Aerospace Engineering Computational Design Laboratory Iowa State University AmesIA50011 United States School of Science and Engineering Engineering Optimization & Modeling Center Reykjavik University Menntavegur 1 Reykjavik101 Iceland
This paper presents an efficient approach for simulation-based inverse design of airfoil shapes using variable-fidelity computational fluid dynamics models and manifold mapping (MM). Inverse design involves determinin... 详细信息
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A transferable machine-learning model of the electron density
arXiv
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arXiv 2018年
作者: Grisa, Andrea Wilkins, David M. Meyer, Benjamin A.R. Fabrizio, Alberto Corminboeuf, Clemence Ceriotti, Michele Laboratory of Computational Science and Modeling IMX Ecole Polytechnique Federale de Lausanne Lausanne1015 Switzerland Laboratory for Computational Molecular Design Institute of Chemical Sciences and Engineering Ecole Polytechnique Federale de Lausanne LausanneCH-1015 Switzerland
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom... 详细信息
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