Data Mining the C-C Cross-Coupling Genome

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Given two jointly distributed random variables (X,Y), a functional representation of X is a random variable Z independent of Y, and a deterministic function g(⋅,⋅) such that X=g(Y,Z). The problem of finding a minimum entropy functional representation is kn ...

A warping-inclusive kinematic coupling method to be used in finite-element analysis of members featuring wide-flange cross sections is proposed in this paper. This coupling method is used in mixed-dimension macromodels that combine continuum and beam-colum ...

The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding prope ...

Transition metal-catalyzed C-H activation is a powerful tool for the synthesis of organic building blocks, materials, and natural products. Over the last decade, directing-group-assisted metal-catalyzed C-H functionalization has attracted increasing intere ...

Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

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Oxidase-type oxidation is an attractive strategy in organic synthesis due to the use of O-2 as the terminal oxidant. Organic photocatalysis can effect metal-free oxidase chemistry. Nevertheless, current methods are limited in reaction scope, possibly due t ...

We report an enantioselective palladium-catalyzed trans-hydroalkoxylation of propargylic amines with a trifluoroacetaldehydederived tether to build chiral oxazolidines. Diastereoselective hydrogenation using a heterogeneous palladium catalyst then gave acc ...

In modular robotics, there is classically a compromise between coupling complexity and functionality. The mechanical and electrical designs are linked, such that adding electrical features often requires redesigning the mechanical components. However, incr ...

We present a quaterthiophene and sexithiophene that can reversibly change their effective pi-conjugation length through photoexcitation. The reported compounds make use of light-responsive molecular actuators consisting of an azobenzene attached to a bithi ...

Large amounts of data are generated in chemistry labs-nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chem ...

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The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

Data Mining the C-C Cross-Coupling Genome

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Information Spectrum Converse for Minimum Entropy Couplings and Functional Representations

Warping-Inclusive Kinematic Coupling in Mixed-Dimension Macro Models for Steel Wide Flange Beam Columns

Resonant inelastic X-ray scattering tools to count 5 f electrons of actinides and probe bond covalency

Rh-catalyzed C-H Bond Heteroarylation with Hypervalent Iodine Reagents and Pd-Catalyzed Tethered Functionalizations of Carbon-Carbon Multiple Bonds

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Development of metal-organic frameworks based on N-heterocyclic ligands

Oxidase-Type C-H/C-H Coupling Using an Isoquinoline-Derived Organic Photocatalyst

Palladium-Catalyzed trans-Hydroalkoxylation: Counterintuitive Use of an Aryl Iodide Additive to Promote C-H Bond Formation

3PAC: A Plug-and-Play System for Distributed Power Sharing and Communication in Modular Robots

Light-Responsive Oligothiophenes Incorporating Photochromic Torsional Switches

Replica method for computational problems with randomness: principles and illustrations

Making the collective knowledge of chemistry open and machine actionable

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Modeling non-covalent interactions in condensed phase