The role of charge in microdroplet redox chemistry Redox reactions exhibit different thermodynamics and kinetics in water microdroplets compared to the bulk. Here, the authors use reactive molecular dynamics to show the importance of charged reactive species in explaining reactivity under confinement ..read more

A human-machine interface for automatic exploration of chemical reaction networks Automated reaction exploration is the key to systematic elucidation of chemical mechanisms. Here, the authors introduce a generally applicable algorithm to steer an automated exploration towards region of interest in chemical reaction space ..read more

In-silico-assisted derivatization of triarylboranes for the catalytic reductive functionalization of aniline-derived amino acids and peptides with H Machine learning has not been strategically applied to design main-group catalysts. Here, the authors built an in-silico library of triarylboranes, which was used to identify reactive catalysts for functionalizing amino acids and peptides with H ..read more

Machine learning insights into predicting biogas separation in metal-organic frameworks Breakthroughs in the efficient use of biogas fuel depend on the successful separation of carbon dioxide/methane streams and identification of appropriate separation materials. Here, machine learning models are trained to predict biogas separation properties of metal-organic frameworks ..read more

A high-symmetry tetrahedral cage made using smaller tripodal cages at its four vertices shows a high surface area for CO ..read more

Prospective de novo drug design with deep interactome learning The use of data-driven generative models for drug design is challenging due to the scarcity of data. Here, the authors introduce a “zero-shot" generative deep model to enable the generation of molecules by both structure- and ligand-based drug design and apply it to design PPAR ..read more

Polarizability, a property that is closely related to softness in the classic theory of Hard and Soft Acids and Bases (HSAB), has been largely overlooked in connecting with enantio-selection in the past. Here, the authors show local polarizability-based electronic effects can rationalize a wide range of stereochemical outcomes in widely-known asymmetric catalytic reactions ..read more

Comparative quantum-classical dynamics of natural and synthetic molecular rotors show how vibrational synchronization modulates the photoisomerization quantum efficiency The control of reaction quantum efficiencies is a fundamental photochemical problem. Here the authors use comparative quantum-classical dynamics to reveal that the synchronization of specific vibrations with the reaction coordinate is a key promoting factor ..read more

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory Accurate modeling of X-ray absorption (XA) is necessary to interpret experimental spectra. Here, the authors use coupled cluster models and path-integral ab initio molecular dynamics to provide insights into the XA spectrum of liquid water ..read more

Computationally guided synthesis of a hierarchical [4[2+3]+6] porous organic ‘cage of cages’ A computationally guided approach was used to predict the hierarchical assembly of four trigonal-shaped organic cage compounds into a more symmetric, higher-order, tetrahedral-shaped ‘cage of cages’ that crystallizes into a porous superstructure ..read more