相关论文: Copper atomic contacts exposed to water molecules
We measure electronic conductance through single conjugated molecules bonded to Au metal electrodes with direct Au-C covalent bonds using the scanning tunneling microscope based break-junction technique. We start with molecules terminated…
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…
Purpose: In treatment planning of charged-particle radiotherapy, patient heterogeneity is conventionally modeled as variable-density water converted from CT images to best reproduce the stopping power, which may lead to inaccuracies in the…
We consider collisional studies of linear polyatomic ions immersed in ultracold atomic gases and investigate the intermolecular interactions and chemical reactions of several molecular anions ($\mathrm{OH}^-$, $\mathrm{CN}^-$,…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
We assess the performances of the transition voltage spectroscopy (TVS) method to determine the energies of the molecular orbitals involved in the electronic transport though molecular junctions. A large number of various molecular…
Anion exchange membranes (AEMs) are promising candidates for replacing proton exchange membranes (PEMs) in electrochemical devices such as fuel cells, electrolyzers, batteries, and osmotic energy extraction systems. However, optimizing the…
We discuss a theoretical description of the inelastic electron tunneling spectra (IETS) of a magnetic nanosystem (an atom or a molecule) adsorbed on a solid surface measured in a scanning tunneling microscope (STM). We represent the…
We develop an analytic model of thermal state-to-state rotationally inelastic collisions of asymmetric-top molecules with closed-shell atoms in electric fields, and apply it to the Ar--H$_2$O collision system. The predicted cross sections…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
Co single atom junctions on copper surfaces are studied by scanning tunneling microscopy and ab-initio calculations. The Kondo temperature of single cobalt atoms on the Cu(111) surface has been measured at various tip-sample distances…
The rovibrational level populations, and subsequent emission in various astrophysical environments, is driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of…
Recently, the family of high-resolution scanning probe imaging techniques using decorated tips has been complimented by a method based on inelastic electron tunneling spectroscopy (IETS). The new technique resolves the inner structure of…
Knowledge of the behavior of hydrogen in metal hydrides is the key for understanding their electronic properties. So far, no experimental methods exist to access these properties beyond 100 GPa, where high-Tc superconductivity emerges.…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Devices made of few molecules constitute the miniaturization limit that both inorganic and organic-based electronics aspire to reach. However, integration of millions of molecular junctions with less than 100 molecules each has been a long…
The influences of water molecules surrounding biological molecules during irradiation with heavy particles (atoms,ions) are currently a major subject in radiation science on a molecular level. In order to elucidate the underlying complex…
The pair- and three-proton interaction potentials for metal-phase hydrogen are calculated. Irreducible three-proton interactions are shown to be essential in the development of the metal hydrogen structure. Possible manifestations of the…
Heavy-ion collisions are well described by a dynamical evolution with a long hydrodynamical phase. In this phase the properties of the strongly coupled quark-gluon plasma are reflected in the equation of state (EoS) and the transport…
Conical intersections are common in molecular physics and photochemistry, and are often invoked to explain observed reaction products. A conical intersection can occur when an excited electronic potential energy surface intersects with the…