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Hydrogen addition and abstraction reactions play an important role as surface reactions in the buildup of complex organic molecules in the dense interstellar medium. Addition reactions allow unsaturated bonds to be fully hydrogenated, while…
Various biological system models have been proposed in systems biology, which are based on the complex biological reactions kinetic of various components. These models are not practical because we lack of kinetic information. In this paper,…
The azide-alkyne Huisgen cycloaddition has a key role in click chemistry and configures as powerful tool in pharmaceutical and medicinal chemistry. Although this reaction has already been largely studied, there is an ongoing debate about…
We present the statistical method to study the interaction between a chosen protein and another molecule (e.g., both being components of lubricin found in synovial fluid) in a water environment. The research is performed on the example of…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
Cyclopentadiene (CPD) is an important intermediate in the combustion of fuel and the formation of aromatics. In the present study, the kinetics and thermodynamic properties for hydrogen abstraction and addition with CPD, and the related…
Active diffusiophoresis - swimming through interaction with a self-generated, neutral, solute gradient - is a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory.…
Hydrogen, being the most abundant element, is the driver of many if not most reactions occurring on interstellar dust grains. In hydrogen atom addition reactions, the rate is usually determined by the surface kinetics of the hydrogen atom…
A new method is introduced allowing to solve exactly the reactions A+A->inert and A+A->A on the 1D lattice with synchronous diffusional dynamics (simultaneous hopping of all particles). Exact connections are found relating densities and…
The present work focuses on the characterization of the reaction between cyanoacetylene and cyano radical by electronic structure calculations of the stationary points along the minimum energy path. One channel, leading to C4N2…
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational sampling. For instance, polar and protic solvents can…
Understanding of the molecular interaction between asphaltenes and other molecules, which may act as its solvents, provides insights into the nature of its stability in petroleum fluids and its phase transitions. Molecular dynamics…
The key kinetic barrier to dolomite formation is related to the surface Mg2+-H2O complex, which hinders binding of surface Mg2+ ions to the CO3 2- ions in solution. It has been proposed that this reaction can be catalyzed by dissolved…
The framework of leading-order anisotropic hydrodynamics is supplemented with realistic equation of state and self-consistent freeze-out prescription. The model is applied to central proton-nucleus collisions. The results are compared to…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
The solid-state reaction C + H$_2$O $\rightarrow$ H$_2$CO was studied experimentally following the codeposition of C atoms and H$_2$O molecules at low temperatures. In spite of the reaction barrier and absence of energetic triggering, the…
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic potential energy surface requires a quantum mechanical…
Chemically reacting systems exhibiting a repeatable delay period before a visible and sudden change are referred to as clock reactions; they have a long history in education and provide an idealisation of various biochemical and industrial…