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The physical and chemical conditions in photodissociation regions (PDRs) are largely determined by the influence of far ultraviolet radiation. Far-UV photons can efficiently dissociate molecular hydrogen, a process that must be balanced at…
A dynamical system involving a driven pendulum filled with liquid, is analyzed in the present paper series. The study of such a system is conducted in order to understand energy dissipation resulting from the shallow water sloshing and…
The particle contact model is important for powder simulations. Although several contact models have been proposed, their validity has not yet been well established. Therefore, we perform molecular dynamics (MD) simulations to clarify the…
In a previous study (Comp. Phys. Com.(2005) Vol.169, 139-143), we clarified the dependence of the phase structure on the hydrophilicity of an amphiphilic molecule by varying the interaction potential between the hydrophilic molecule and…
Recent Herschel and ALMA observations of Photodissociation Regions (PDRs) have revealed the presence of a high thermal pressure (P ~ 10^7-10^8 K cm-3) thin compressed layer at the PDR surface where warm molecular tracer emission (e.g. CH+,…
Formation of interstellar complex organic molecules is currently thought to be dominated by the barrierless coupling between radicals on the interstellar icy grain surfaces. Previous standard DFT results on the reactivity between CH$_3$ and…
The reactions of the low-lying metastable states of atomic phosphorus, P($^2$D) and P($^2$P), with H$_{2}$O and H$_{2}$ were studied by the pulsed laser photolysis at 248 nm of PCl$_{3}$ , combined with laser induced fluorescence detection…
The formation of interstellar water has been commonly accepted to occur on the surfaces of icy dust grains in dark molecular clouds at low temperatures (10-20 K), involving hydrogenation reactions of oxygen allotropes. As a result of the…
Context. Radical chemical reactions on cosmic dust grains play a crucial role in forming various chemical species. Among different radicals, the hydroxyl (OH) is one of the most important ones, with a rather specific chemistry. Aims. The…
We report the results of Molecular Dynamics (MD) simulations and formal modeling of the free energy surfaces and reaction rates of primary charge separation in the reaction center of \textit{Rhodobacter sphaeroides}. Two simulation…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
Tidal interactions play an important role in many astrophysical systems, but uncertainties regarding the tides of rapidly rotating, centrifugally distorted stars and gaseous planets remain. We have developed a precise method for computing…
Molecular hydrogen is the most abundant molecular species in the Universe. While no doubts exist that it is mainly formed on the interstellar dust grain surfaces, many details of this process remain poorly known. In this work, we focus on…
Experiments are conducted to investigate the role of the avoided crossing seam in the photodissociation of H$_3^+$. Three-dimensional imaging of dissociation products is used to determine the kinetic energy release and branching ratio among…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
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…
Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of…
We use molecular dynamics simulations to probe the rotational dynamics of the SPC/E model of water for a range of temperatures down to 200 K, 13 K above to the mode coupling temperature. We find that rotational dynamics is spatially…
We present results of theoretical study and numerical calculation of the dynamics of molecular liquids based on combination of the memory equation formalism and the reference interaction site model - RISM. Memory equations for the site-site…