ChemRxiv

An efficient Cu-catalyzed protocol for the carbotrifluoromethylation of alkynes has been developed using Ruppert-Prakash reagent as the CF3 source. The reaction proceeds under mild conditions to deliver a broad range of β-trifluoromethylated alkenes with excellent regio- and stereoselectivities. The selectivity was achieved via a merge of Cu-catalyzed carboboration with subsequent trifluoromethyl…

Van der Waals Surface Area (VSA) descriptors are physicochemical descriptors frequently used in machine learning (ML)-driven molecular property prediction and quantitative structure–activity relationships (QSAR), yet their binned, aggregated nature makes them difficult to interpret at the atom level. No existing tools decompose VSA descriptor values into atomic contributions for visual interpreta…

VERA (Virtual Execution and Reaction Architecture) is an open-source, extensible, desktopnative visual workflow platform engineered for computational chemistry, molecular modeling, and bioinformatics research. VERA addresses the persistent and well-documented challenge of integrating heterogeneous scientific tools, including molecular docking engines (AutoDock Vina CPU/GPU), molecular dynamics si…

The concept of self-driving chemical laboratories builds on top of two technologies: robust artificial intelligence models that translate synthesis designs into executable instructions, potentially incorporating instrument feedback, and robotic workstations capable of executing those procedures seamlessly and without human intervention. Here we present RoboRXN, a cloud-native framework that unifi…

We report a highly effective and universal strategy for linking small achiral functional molecules with amyloid fibrils, enabling efficient transfer of chirality from the chiral amyloid network to supramolecularly co-assembled entities. This seeding-and-co-assembly approach, based on incorporating functional molecules (e.g., dyes) during ongoing seed-directed amyloid formation, facilitates their …

Systematic evaluation of redox-active molecules is central to the discovery of next-generation energy-storage chemistries, yet conventional electrochemical workflows remain limited by low throughput and poor cross-condition standardization. Here we present HT-EChem, a high- throughput electrochemical platform that integrates cyclic voltammetry (CV) with a 96 well plate format to enable rapid, rep…

Within the constructive theoretical framework, this work establishes the Ether-Vortex Atomic and Molecular Model (EVAM), a fully analytical energy scheme covering the entire periodic table with atomic numbers from to . Three foundational constructive physical pictures, namely photon spiral propagation, etheric structural medium, and electron quantum phase vortex, are introduced with methodologica…

Complexes of transition metals with N-heterocyclic carbine (NHC) ligands are often introduced and optimized as well-defined molecular precatalysts. However, the collected mechanistic evidence shows that M/NHC systems do not operate in a single universal manner. Depending on the metal, substrate, base, temperature, and ligand environment, the same precatalyst may function in a classical molecular …

We introduce a single dimensionless landscape function Jchem(ρ) = cosh(ρ lnφ)−1, with φ = (1+ √ 5)/2, on the noble-gas-centred coordinate ρ = d/Lp ∈ [0, 1), and show that it organizes the four central atomic observables, first ionization energy IE1, electron affinity EA, Mulliken electronegativity χM, and Pearson chemical hardness η, on a single coordinate axis of the periodic table. Two closed-f…

The solid electrolyte design currently relies on heuristic approaches, lacking a unified framework to correlate atomistic lattice features with the accessible bulk ion transport properties.Nor could the rich literature be interpreted consistently to provide a definitive perspective on new solidelectrolyte engineering by design, with refined composition and lattice information.To address these nee…

Density-corrected density functional theory (DC-DFT) considers whether self-consistent densities yield optimal energetics in Kohn-Sham calculations. With considerable success in molecular calculations, we here apply DC-DFT to solid-state calculations with Hartree-Fock (HF) densities. We resolve a known anomaly: that dispersion corrections can worsen results as one climbs Jacob’s ladder. This is i…