Modern computational approaches for quantifying inter- and intramolecular interactions

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The combination of palladium salts and bipyridyl ligands can lead to the formation of a large variety of coordination complexes, with different shapes and sizes, displaying a very versatile host-guest chemistry. Increasing their structural complexity remai ...

Catalysts play a major role in chemical synthesis, and catalysis is considered to be a green and economic process. Catalysis is dominated by covalent interactions between the catalyst and substrate. The design of non-covalent catalysts came into limelight ...

The emergence of mycelium-bonded biocomposites has been stimulated in the quest for sustainable development. These biocomposites exhibit enhanced mechanical properties through hot pressing, with mycelium playing a crucial role as both the adhesive and rein ...

Mechanochemistry harnesses mechanical force to facilitate chemical reactions. Traditionally, the field of polymer mechanochemistry has used methods to activate chemical bonds, which use forces that are larger than those that are required to break a covalen ...

The 70 kDa heat shock protein (Hsp70) chaperones control protein homeostasis in all ATP-containing cellular compartments. J-domain proteins (JDPs) coevolved with Hsp70s to trigger ATP hydrolysis and catalytically upload various substrate polypeptides in ne ...

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

In the pursuit of a carbon-neutral chemical industry, minimizing fossil feedstock consumption while integrating renewable carbon sources is imperative. Surfactants, inherently amphiphilic, pose challenges in separation and recovery processes. Given their e ...

This work presents a recommendation system for metal-organic frameworks (MOFs) inspired by online content platforms. By leveraging the unsupervised Doc2Vec model trained on document-structured intrinsic MOF characteristics, the model embeds MOFs into a hig ...

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

Electron cloud continues to be one of the main limiting factors of the Large Hadron Collider (LHC), the biggest accelerator at CERN. These clouds form in the beam chamber when positively charged particles are passing through and cause unwanted effects in b ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

In the present report, homochiral hydrogen-bonded assemblies of heavily N-doped (C9H6N6) heterocyclic triimidazole (TT) molecules on an Ag(111) substrate were investigated using scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) ...

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

Barocaloric (BC) materials provide cheaper and more energy efficient alternatives to traditional refrigerants. Some liquid alkanes were recently shown to exhibit a colossal BC effect, matching the entropy changes in commercial vapour-liquid refrigerants. D ...

Supported Co-based catalysts exhibit promising catalytic activities in the oxygen evolution reaction (OER) during alkaline water electrolysis. Surface functionalization of the support modulates the dispersion of the catalysts and their interaction with the ...

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

Supramolecular interactions play an important role in defining the structure and the resulting mechanical properties of materials. For instance, interchain hydrogen-bonding in PAs gives them superior strength and stiffness in engineering materials, while t ...

Modern computational approaches for quantifying inter- and intramolecular interactions

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Palladium-based supramolecular assemblies: from complex structures to water-soluble anion-receptors

Chalcogen bonding catalysis

Investigation of mycelium film as the adhesive for poplar veneer bonding: insight into interfacial bonding mechanisms

Soft Mechanochemistry of Disulfide-Crosslinked Polymer Networks

Autorepression of yeast Hsp70 cochaperones by intramolecular interactions involving their J-domains

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Design and Synthesis of Bio-based Amphiphiles from Lignocellulosic Biomass

Deep learning-based recommendation system for metal-organic frameworks (MOFs)

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Characterization of Transverse Instabilities Driven by Electron Cloud

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

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Self-Assembly of N-Rich Triimidazoles on Ag(111): Mixing the Pleasures and Pains of Epitaxy and Strain

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes

Understanding the role of surface oxygen-containing functional groups on carbon-supported cobalt catalysts for the oxygen evolution reaction

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Supramolecular Modifications of Semicrystalline Polymers