相关论文: Isomerization and Decomposition Reactions of Aceta…

Photoionized and electronically excited ethylene \ce{C2H4+} can undergo \ce{H}-loss, \ce{H2}-loss, and ethylene-ethylidene isomerization, where the latter entails a hydrogen migration. Recent pioneering experiments with few-femtosecond…

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…

The decomposition and chemical dynamics for vibrationally excited syn-CH$_3$CHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a neural network-based reactive potential energy surface,…

Experimental evidence has pointed toward the existence of ultrafast proton migration and isomerization as a key process for acetylene and its ions, however the actual mechanism for ultrafast isomerization of the acetylene [HCCH]2+ to…

The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…

Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecular product channels for the decomposition dynamics of the…

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for…

We report the detailed dynamics of the site selectivity observed in the dissociative electron attachment (DEA) process in ethanol based on the momentum images obtained using the velocity slice imaging technique. The H- dissociation channel…

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $d_0$. To account for variations in distance, we combine AHA with this…

The flow harmonics $v_{2,3}$ for charged hadrons, are studied for a broad range of centrality selections and beam collision energies in Au+Au ($\sqrt{s_{NN}}= 7.7 - 200$ GeV) and Pb+Pb ($\sqrt{s_{NN}}= 2.76$ TeV) collisions. They validate…

The effect of ethanol-water media on the synthesis of Ag/TiO2 nanocomposite was investigated with 0.05, 0.1 and 0.5 (wt.%) of Ag content. Ethanol was used as hole-scavenger enhancing the photodecomposition of Ag+ ions under illumination of…

Using the velocity map imaging technique, we studied and characterized the process of Dissociative Electron Attachment (DEA) in polyatomic molecules like Water, Hydrogen Sulphide, Ammonia, Methane, Formic Acid and Propyl Amine. We present…

The planar to Dewar valence isomerisation of 4a,8a-azaboranaphthalene (BN$_\text{Naph}$), a $\pi$ extended BN-doped analogue of azaborine, is investigated to evaluate how BN incorporation reshapes the minimum energy pathway on the ground…

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…

Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions,…

We present a detailed study of the main dehydrogenation processes of two dibenzopyrene cation (C24H14+) isomers, namely dibenzo(a,e)pyrene (AE+) and dibenzo(a,l)pyrene (AL+). First, action spectroscopy under VUV photons was performed using…

The vibrational dynamics of formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES$_{\rm MP2}$) and transfer-learned (PES$_{\rm TL}$) to the CCSD(T) levels of theory. The…

Among the numerous molecular systems found in the interstellar medium (ISM), vinyl cyanide is the first identified olephinic nitrile. While it has been observed in various sources, its detection in Sgr B2 is notable as the 2$_{11}$-2$_{12}$…

A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…

All vibrational energies of the (trans-, cis-, delocalized-) formic acid molecule are converged up to 4500 cm$^{-1}$ beyond the zero-point vibrational energy with the GENIUSH-Smolyak variational approach and using an ab initio potential…