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检索条件"机构=Computational Science and Engineering Program"
867 条 记 录,以下是271-280 订阅
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Liquid-liquid transition in water from first principles
arXiv
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arXiv 2022年
作者: Gartner, Thomas E. Piaggi, Pablo M. Car, Roberto Panagiotopoulos, Athanassios Z. Debenedetti, Pablo G. Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Princeton Institute for the Science and Technology of Materials Princeton University PrincetonNJ08544 United States Department of Chemical and Biological Engineering Princeton University PrincetonNJ08544 United States
A longstanding question in water research is the possibility that supercooled liquid water can undergo a liquid-liquid phase transition (LLT) into high- and low-density liquids. We used several complementary molecular... 详细信息
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Tuning cooperative behavior in games with nonlinear opinion dynamics
arXiv
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arXiv 2021年
作者: Park, Shinkyu Bizyaeva, Anastasia Kawakatsu, Mari Franci, Alessio Leonard, Naomi Ehrich Computer Electrical and Mathematical Science and Engineering Division Thuwal23955-6900 Saudi Arabia Department of Mechanical and Aerospace Engineering Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States Mathematics Department National Autonomous University of Mexico Mexico City04510 Mexico
We examine the tuning of cooperative behavior in repeated multi-agent games using an analytically tractable, continuous-time, nonlinear model of opinion dynamics. Each modeled agent updates its real-valued opinion abo... 详细信息
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361 Drugs with Cutaneous Adverse Drug Reactions and their Potential to Modulate Aryl Hydrocarbon Receptor Activity
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Journal of Investigative Dermatology 2024年 第12期144卷 S290-S290页
作者: A. Kuklinski A.A. Momin S.T. Arold T. Haarmann-Stremmann B. Homey S. Meller Department of Dermatology University Hospital Düsseldorf Düsseldorf Germany Bioscience Program Biological and Environmental Science and Engineering Division King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia Computational Biology Research Center King Abdullah University of Science and Technology (KAUST) Thuwal Saudi Arabia IUF-Leibniz Research Institute for Environmental Medicine Düsseldorf Germany
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Core packing of well-defined x-ray and NMR structures is the same
arXiv
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arXiv 2022年
作者: Grigas, Alex T. Liu, Zhuoyi Regan, Lynne O’Hern, Corey S. Graduate Program in Computational Biology and Bioinformatics Yale University New HavenCT06520 United States Integrated Graduate Program in Physical and Engineering Biology Yale University New HavenCT06520 United States Department of Mechanical Engineering and Materials Science Yale University New HavenCT06520 United States Institute of Quantitative Biology Biochemistry and Biotechnology Centre for Synthetic and Systems Biology School of Biological Sciences University of Edinburgh United Kingdom Department of Physics Yale University New HavenCT06520 United States Department of Applied Physics Yale University New HavenCT06520 United States
Numerous studies have investigated the differences and similarities between protein structures determined by solution NMR spectroscopy and those determined by x-ray crystallography. A fundamental question is whether a... 详细信息
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Heterogeneous photocatalytic degradation of diuron on zinc oxide: Influence of surface-dependent adsorption on kinetics,degradation pathway,and toxicity of intermediates
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Journal of Environmental sciences 2019年 第10期31卷 97-111页
作者: Sutaporn Meephon Thanyada Rungrotmongkol Somchintana Puttamat Supareak Praserthdam Varong Pavarajarn Center of Excellence in Particle Technology Department of Chemical Engineering Faculty of Engineering Chulalongkorn University Bangkok 10330 Thailand Biocatalyst and Environmental Biotechnology Research Unit Department of Biochemistry Faculty of Science Chulalongkorn UniversityBangkok 10330 Thailand Bioinformatics and Computational Biology Program Graduated School Chulalongkorn University Bangkok 10330 Thailand Department of Chemistry Faculty of Science Thammasat University Pathumthani 12120 Thailand Center of Excellence on Catalysis and Catalytic Reaction Engineering Department of Chemical Engineering Faculty of EngineeringChulalongkorn University Bangkok 10330 Thailand Research Program in Hazardous Substance Management in Agricultural Industry Center of Excellence on Hazardous Substance Management(HSM) Bangkok 10330 Thailand
Heterogeneous photocatalytic reaction has been generally applied for degradation of toxic *** of a compound using the same kind of catalyst that was synthesized differently are commonly found in ***,the reported degra... 详细信息
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Nonuniform 3D finite difference elastic wave simulation on staggered grids
arXiv
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arXiv 2020年
作者: Gao, Longfei Ghattas, Omar Keyes, David Oden Institute for Computational Engineering and Sciences The University of Texas at Austin AustinTX78712 United States Oden Institute for Computational Engineering and Sciences Jackson School of Geosciences Department of Mechanical Engineering The University of Texas at Austin AustinTX78712 United States Applied Mathematics and Computational Science Program Extreme Computing Research Center King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia
We present an approach to simulate the 3D isotropic elastic wave propagation using nonuniform finite difference discretization on staggered grids. Specifically, we consider simulation domains composed of layers of uni... 详细信息
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Quantifying random variability in decision-making in pediatric cardiac surgery
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JTCVS Open 2025年
作者: Dlugos, Kayla V. Mazwi, Mjaye Signorile, Marisa Steve Fan, Chun-Po Trbovich, Patricia Honjo, Osami Institute of Medical Science University of Toronto ON Canada Division of Cardiovascular Surgery The Labatt Family Heart Centre The Hospital for Sick Children Toronto ON Canada Department of Surgery University of Toronto ON Canada Division of Cardiac Critical Care Seattle Children's Hospital Seattle Wash United States Ted Rogers Computational Program Ted Rogers Centre for Heart Research Peter Munk Cardiac Centre UHN Toronto ON Canada Institute of Health Policy Management and Evaluation University of Toronto Toronto ON Canada North York General Hospital Toronto ON Canada Institute of Biomedical Engineering University of Toronto Toronto ON Canada
Objective: Random variability in day-to-day decision-making referred to as “noise” is associated with variation that negatively affects both the reproducibility and quality of decision-making. Although well describe... 详细信息
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A machine learning-based high-precision density functional method for drug-like molecules
Artificial Intelligence Chemistry
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Artificial Intelligence Chemistry 2024年 第1期2卷
作者: Jin Xiao YiXiao Chen LinFeng Zhang Han Wang Tong Zhu Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development Shanghai Frontiers Science Center of Molecule Intelligent Syntheses School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 P.R. China Program in Applied and Computational Mathematics Princeton University Princeton NJ 08544 USA AI for Science Institute Beijing 100080 P.R. China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Beijing 100088 P.R. China NYU-ECNU Center for Computational Chemistry at NYU Shanghai Shanghai 200062 P.R. China Shenzhen Institute of Advanced Technology Chinese Academy of Sciences Shenzhen 518005 P.R. China
In computer-aided drug discovery, accurately determining the structure and properties of drug-like molecules is of utmost importance. This necessitates the use of precise and efficient electronic structure methods. He... 详细信息
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computational Design of Anisotropic Stealthy Hyperuniform Composites with Engineered Directional Scattering Properties
arXiv
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arXiv 2023年
作者: Shi, Wenlong Keeney, David Chen, Duyu Jiao, Yang Torquato, Salvatore Materials Science and Engineering Arizona State University TempeAZ85287 United States Materials Research Laboratory University of California Santa BarbaraCA93106 United States Department of Physics Arizona State University TempeAZ85287 United States Department of Chemistry Princeton University PrincetonNJ08544 United States Department of Physics Princeton University PrincetonNJ08544 United States Princeton Institute of Materials Princeton University PrincetonNJ08544 United States Program in Applied and Computational Mathematics Princeton University PrincetonNJ08544 United States
Disordered hyperuniform materials are an emerging class of exotic amorphous states of matter that endow them with singular physical properties, including large isotropic photonic band gaps, superior resistance to frac... 详细信息
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Diamine Surface Passivation and Post-Annealing Enhance Performance of Silicon-Perovskite Tandem Solar Cells
arXiv
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arXiv 2024年
作者: Taddei, Margherita Contreras, Hannah Doan, Hai-Nam McCarthy, Declan P. Seo, Seongrok Westbrook, Robert J.E. Graham, Daniel J. Datta, Kunal Carroy, Perrine Muñoz, Delfina Correa-Baena, Juan-Pablo Barlow, Stephen Marder, Seth R. Smith, Joel A. Snaith, Henry J. Ginger, David S. Department of Chemistry University of Washington SeattleWA98195 United States Department of Physics University of Oxford OxfordOX1 3PU United Kingdom Institute of Materials Science Technical University of Munich München85748 Germany Department of Chemistry University of Colorado-Boulder BoulderCO80309 United States Department of Bioengineering University of Washington SeattleWA98195 United States School of Materials Science and Engineering Georgia Institute of Technology North Ave NW AtlantaGA30332 United States Université Grenoble Alpes CEA Liten Campus Ines Le Bourget du Lac73375 France Renewable and Sustainable Energy Institute University of Colorado-Boulder BoulderCO80309 United States Department of Chemical and Biological Engineering and Materials Science Program University of Colorado-Boulder BoulderCO80309 United States Physical Sciences Division Physical and Computational Sciences Directorate Pacific Northwest National Laboratory RichlandWA99352 United States
We show that the use of 1,3-diaminopropane (DAP) as a chemical modifier at the perovskite/electron-transport layer (ETL) interface enhances the power conversion efficiency (PCE) of 1.7 eV bandgap FACs mixed-halide per... 详细信息
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