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The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…

The most usual tracer of molecular gas is line emission from CO. However, the reliability of that tracer has long been questioned in environments different from the Milky Way. We study the relationship between H2 and CO abundances using a…

Irradiation of isolated water molecules by few-cycle pulses of intense infrared laser light can give rise to ultrafast rearrangement resulting in formation of the H2+ ion. Such unimolecular reactions occur on the potential energy surface of…

Quantum mechanical tunneling inversion transition in ammonia NH3 is actively used as a sensitive tool to study possible variations of the electron-to-proton mass ratio, mu = m_e/m_p. The molecule H3O+ has the inversion barrier significantly…

The H+LiF(X 1Sigma+,v=0-2,j=0)-->HF(X 1Sigma+,v',j')+Li(2S) bimolecular process is investigated by means of quantum scattering calculations on the chemically accurate X 2A' LiHF potential energy surface of Aguado et al. [J. Chem. Phys. 119,…

The reaction dynamics of H$_2$COO to form linear HCOOH and dioxirane as first steps for OH-elimination is quantitatively investigated. Using a machine learned potential energy surface at the CASPT2/aug-cc-pVTZ level of theory vibrational…

We investigate how the existence of hydrogen molecules on grain surfaces may affect H$_2$ formation efficiency in diffuse and translucent clouds. Hydrogen molecules are able to reduce the desorption energy of H atoms on grain surfaces in…

Many theoretical and laboratory studies predict H2 to be formed in highly excited ro-vibrational states. The consequent relaxation of excited levels via a cascade of infrared transitions might be observable in emission from suitable…

An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…

Photoreduction of CO$_2$ is an important alternative approach aimed to reduce the CO$_2$ atmospheric content which is responsible of the global warming. The development of an efficient photocatalyst can strongly improve the efficiency and…

In this work, we present an off-lattice Monte Carlo model of accretion and migration of hydrogen atoms on a rough surface of carbon dust grain. The migration of physisorbed atoms by means of thermal diffusion and quantum tunnelling through…

a-Quartz surfaces functionalized with hydroxyl and methyl groups provide a versatile platform for controlling interfacial properties critical to applications such as catalysis, protective coatings, and energy conversion. The arrangement of…

This paper presents the third in a series of single-dish studies of molecular abundances in the envelopes around a large sample of 18 low-mass pre- and protostellar objects. It focuses on typical grain mantle products and organic molecules,…

Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…

With the presence of evermore complex S-bearing molecules being detected lately, studies on their chemical formation routes need to keep up the pace to rationalize observations, suggest new candidates for detection, and provide input for…

We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through…

[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…

We acquired ALMA ground state absorption profiles of HCO+ and other molecules toward 33 extragalactic continuum sources seen toward the Galactic anticenter, deriving N(H2) = N(HCO+)/3x10^{-9}. We observed J=1-0 CO emission with the IRAM 30m…

H2 is the simplest and the most abundant molecule in the ISM, and its formation precedes the formation of other molecules. Understanding the dynamical influence of the environment and the interplay between the thermal processes related to…

We report the detection of absorption lines by the reactive ions OH+, H2O+ and H3O+ along the line of sight to the submillimeter continuum source G10.6$-$0.4 (W31C). We used the Herschel HIFI instrument in dual beam switch mode to observe…