相关论文: Diffusion and Spectroscopy of H$_2$ in Myoglobin

Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…

Dielectric spectra of human blood reveal a rich variety of dynamic processes. Achieving a better characterization and understanding of these processes not only is of academic interest but also of high relevance for medical applications as,…

Infrared pump-probe spectroscopy provides detailed information on the dynamics of hydrogen-bonded liquids. Due to dissipation of the absorbed pump pulse energy, also thermal equilibration dynamics contributes to the observed signal.…

We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…

By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…

We study theoretically and experimentally the electronic relaxation of NO2 molecules excited by absorption of one ~400 nm pump photon. Semi-classical simulations based on trajectory surface hopping calculations are performed. They predict…

We present a deep near-infrared spectrum of the Orion Bar Photodissociation Region (PDR) taken with the Immersion Grating INfrared Spectrometer (IGRINS) on the 2.7 m telescope at the McDonald Observatory. IGRINS has high spectral resolution…

We present a rigorous study of vibrational relaxation in p-H2 + p-H2 collisions at cold and ultracold temperatures and identify an efficient mechanism of ro-vibrational energy transfer. If the colliding molecules are in different rotational…

The kinetics of hydrogen diffusion in C15 cubic and C14 hexagonal TiCr$_2$H$_x$ (0 < $x$ <= 4) Laves-phase hydrogen storage alloys is investigated with density functional theory (DFT) and machine learning interatomic potentials (MLIPs).…

We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…

Molecular hydrogen adsorption in a nanoporous metal organic framework structure (MOF-74) was studied via van der Waals density-functional calculations. The primary and secondary binding sites for H$_2$ were confirmed. The low-lying…

We have mapped the warm molecular gas traced by the H_2 S(0) - H_2 S(5) pure rotational mid-infrared emission lines over a radial strip across the nucleus and disk of M51 (NGC 5194) using the Infrared Spectrograph (IRS) on the Spitzer Space…

The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…

We present LVG and non-local radiative transfer calculations involving the rotational and hyperfine structure of the spectrum of N$_2$H$^+$ with collisional rate coefficients recently derived by us. The goal of this study is to check the…

We use high signal-to-noise ratio, high-resolution VLT-UVES data of Q J0643-5041 amounting to a total of more than 23 hours exposure time and fit the neutral hydrogen, metals and H2 absorption features with multiple-component Voigt…

Accurately described excitonic properties of transition metal dichalcogenide heterobilayers (HBLs) are crucial to comprehend the optical response and the charge carrier dynamics of them. Excitons in multilayer systems posses inter or…

A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…

Molecular ions can be held in a chain of laser-cooled atomic ions by sympathetic cooling. This system is ideal for performing high-precision molecular spectroscopy with applications in astrochemistry and fundamental physics. Here we show…

Filamentary high-temperature superconductivity (HTSC) theory differs fundamentally from continuous HTSC theories because it emphasizes self-organized, discrete dopant networks and does not make the effective medium approximation (EMA).…

Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning approach for constructing system-bath models…