Related papers: Robust Binding Energy Distribution Sampling on Amo…
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 interstellar medium (ISM) is all but empty. To date, more than 300 molecules have already been discovered. Because of the extremely low temperature, the gas-phase chemistry is dominated by barrierless exothermic reactions of radicals…
We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure.…
BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…
The diffusion of atoms and molecules in ices covering dust grains in dense clouds in interstellar space is an important but poorly characterized step in the formation of complex molecules in space. Here we report the measurement of…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
To explain grain growth and destruction in warm media, ice mantle formation and sublimation in cold media, and gas line emission spectroscopy, astrochemical models must mimic the gas--solid abundance ratio. Ice-sublimation mechanisms…
NH3 and CH3OH are key molecules in astrochemical networks leading to the formation of more complex N- and O-bearing molecules, such as CH3CN and HCOOCH3. Despite a number of recent studies, little is known about their abundances in the…
Straight-chain (normal-propyl cyanide, n - C3H7CN) and branched-chain (iso-propyl cyanide, i - C3H7CN) alkyl cyanides are recently identified in the massive star-forming regions (Sgr B2(N) and Orion). These branched-chain molecules indicate…
NH$_{3}$(ammonia) plays a critical role in the chemistry of star and planet formation, yet uncertainties in its binding energy (BE) values complicate accurate estimates of its abundances. Recent research suggests a multi-binding energy…
Resolving physical and chemical structures in the vicinity of a protostar is of fundamental importance for elucidating their evolution to a planetary system. In this context, we have conducted 1.2 mm observations toward the low-mass…
The solvation of carbon monoxide (CO) in liquid water is important for understanding its toxicological effects and biochemical roles. In this paper, we use ab initio molecular dynamics (AIMD) and CCSD(T)-F12 calculations to assess the…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…
The diffusion of molecules on interstellar grain surfaces is one of the most important driving forces for the molecular complexity in the interstellar medium. Due to the lack of laboratory measurements, astrochemical modeling of grain…
Estimating the 3DoF rotation from a single RGB image is an important yet challenging problem. As a popular approach, probabilistic rotation modeling additionally carries prediction uncertainty information, compared to single-prediction…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Currently ~36 different absorption bands have been detected in the infrared spectra of cold, dense interstellar and circumstellar environments. These are attributed to the vibrational transitions of ~17 different molecules frozen on dust…
In the denser and colder regions of the interstellar medium (ISM), gas-phase sulfur is depleted by 2 or 3 orders of magnitude with respect to its cosmic abundance. Thus, which species are the main carriers of sulfur is an open question.…
The conduction band structure in methylammonium lead iodide (CH3NH3PbI3) was studied both by angle-resolved two-photon photoemission spectroscopy (AR-2PPE) with low-photon intensity and angle-resolved low-energy inverse photoelectron…
The origin and evolution of organic molecules represent a pivotal issue in the fields of astrobiology and astrochemistry, potentially shedding light on the origins of life. The James Webb Space Telescope (JWST), with its exceptional…