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When More Is Less: Nonmonotonic Trends in Adsorption on Clusters in Alloy Surfaces

Abigale Monasterial、Calla Hinderks、Songkun Viriyavaree 等 4 位作者2020-07-17ChemRxiv

Single-atom alloys can be effective catalysts and have been compared to supported single-atom catalysts. To rationally design single-atom alloys and other surfaces with localized ensembles, it is crucial to understand variations in reactivity when varying the dopant and the ensemble size. Here, we examined hydrogen ad…

Advanced Chemical Physics StudiesCatalytic Processes in Materials ScienceElectrocatalysts for Energy Conversion

DRACON: Disconnected Graph Neural Network for Atom Mapping in Chemical Reactions

Filipp Nikitin、Olexandr Isayev、Vadim Strijov2020-07-17ChemRxiv

Machine learning solved many challenging problems in computer-assisted synthesis prediction (CASP). We formulate a reaction prediction problem in terms of node-classification in a disconnected graph of source molecules and generalize a graph convolution neural network for disconnected graphs. Here we demonstrate that…

Computational Drug Discovery MethodsMachine Learning in Materials ScienceVarious Chemistry Research Topics

Surface Scattering

Yoshio Yamaguchi2020-07-17OpenAlex

In this chapter, some decomposition images are displayed to show how the surface-scattering power is useful for disaster monitoring, such as volcano eruption, tsunami disaster, accumulated snow in mountain, and land slide detection. It may be applicable for rice crop monitoring. Deforestation or detection of a clear-c…

Surface Modification and SuperhydrophobicitySurface Roughness and Optical Measurements

CO 42/150/008 - Abstract from Noats Freer

作者信息未提供2020-07-17Warfare in North America, c. 1756-1815

Title: CO 42/150/008 - Abstract from Noats Freer

Environmental Policies and EmissionsEngineering and Material Science ResearchDiverse Scientific and Economic Studies

CO 42/157/118 - Abstract to Lt Genl Sir Geo Prevost

作者信息未提供2020-07-17Warfare in North America, c. 1756-1815

Title: CO 42/157/118 - Abstract to Lt Genl Sir Geo Prevost

Engineering and Material Science ResearchLegal case studies and regulationsDiverse Scientific and Economic Studies

Report on 2005.11830v1

Nina Javerzat、Sebastián Grijalva、Alberto Rosso 等 4 位作者2020-07-17OpenAlex

We consider discrete random fractal surfaces with negative Hurst exponent H < 0. A random colouring of the lattice is provided by activating the sites at which the surface height is greater than a given level h.The set of activated sites is usually denoted as the excursion set.The connected components of this set, the…

Stochastic processes and statistical mechanicsTheoretical and Computational PhysicsQuasicrystal Structures and Properties

The Structure of PAMAM DAB-dendr(NH2)4 – the First Crystal Structure of a PAMAM-Dendrimer

Jesper Bendix、Jørn B. Christensen2020-07-17ChemRxiv

The first crystal structure of an amino terminated PAMAM-dendrimer (DABdendr(NH2)4) is reported. The structure features a compact dendrimer conformation without voids, held together by intermolecular hydrogen bonds between dendrimers

Dendrimers and Hyperbranched PolymersFerrocene Chemistry and ApplicationsMetal complexes synthesis and properties

TMAO: Protecting Proteins from Feeling the Heat

Mayank M. Boob、Shahar Sukenik、Martin Gruebele 等 4 位作者2020-07-17ChemRxiv

Osmolytes are ubiquitous in the cell and play an important role in controlling protein stability under stress. The natural osmolyte trimethylamine N-oxide (TMAO) is used by marine animals to counteract the effect of pressure denaturation at large depths. The molecular mechanism of TMAO stabilization against pressure a…

Proteins in Food SystemsProtein Structure and DynamicsEnzyme Structure and Function

TMAO: Protecting Proteins from Feeling the Heat

Mayank M. Boob、Shahar Sukenik、Martin Gruebele 等 4 位作者2020-07-17ChemRxiv

Osmolytes are ubiquitous in the cell and play an important role in controlling protein stability under stress. The natural osmolyte trimethylamine N-oxide (TMAO) is used by marine animals to counteract the effect of pressure denaturation at large depths. The molecular mechanism of TMAO stabilization against pressure a…

Enzyme Structure and FunctionProtein Structure and DynamicsProteins in Food Systems

Effect of Curvature and Placement of Donor and Acceptor Units in Cycloparaphenylenes: A Computational Study

Terri C. Lovell、Kaylin Fosnacht、Curtis E. Colwell 等 4 位作者2020-07-17ChemRxiv

Cycloparaphenylenes have promise as novel fluorescent materials. However, shifting their fluorescence beyond 510 nm is difficult. Herein, we computationally explore the effect on CPP photophysical properties of incorporating electron accepting and electron donating units at the CAM-B3LYP/6-311G** level. We demonstrate…

Organic Electronics and PhotovoltaicsConducting polymers and applicationsSynthesis and Properties of Aromatic Compounds

Rapidly Reversible Organic Crystalline Switch for Conversion of Heat into Mechanical Energy

Madushani Dharmarwardana、Srimanta Pakhira、Raymond P. Welch 等 10 位作者2020-07-17ChemRxiv

Solid state thermosalience—a sudden exertion of an expansive or contractive physical force following a temperature change in a solid state compound—is rare, few are reversible systems, and most of these are limited to a dozen or so cycles before the crystal degrades or they reverse slowly over the course of many minut…

Polymer composites and self-healingAdvanced Sensor and Energy Harvesting MaterialsAdvanced Materials and Mechanics

Material Constant

Yoshio Yamaguchi2020-07-17OpenAlex

Backscattering coefficient depends on both the material constant and the shape of object. The object has its own material constants (dielectric constant ε , permeability μ , and electric conductivity σ ). Since there are various objects for radar measurement, it is worth checking the values of typical land objects. Th…

Engineering and Materials Science StudiesPhysics and Engineering Research ArticlesMaterial Selection and Properties

Report on 2003.08227v1

Gal Shavit、Yuval Oreg2020-07-17OpenAlex

Recent transport experiments in spatially modulated quasi-1D structures created on top of LaAlO3/SrTiO3 interfaces have revealed some unconventional features, including extraordinary phenomena conspicuously absent without the modulation.In this work, we focus on two of these remarkable features and provide theoretical…

Electronic and Structural Properties of OxidesTopological Materials and PhenomenaChemical and Physical Properties of Materials