相关论文: Extremely long C-C bonds predicted beyond 2.0 \r{A…

High-Tc superconductivity in layered cuprates is described in a BCS-BEC formalism with linearly-dispersive s- and d-wave Cooper pairs moving in quasi-2D finite-width layers about the CuO_2 planes. This yields a closed formula for Tc…

We report the detection of 11 Rydberg bands of CO in FUSE spectra of the sight line toward HD203374A. Eight of these electronic bands are seen in the interstellar medium for the first time. Our simultaneous fit of five non-Rydberg A-X bands…

The studies of the complex organic molecular lines towards the hot molecular cores at millimeter and submillimeter wavelengths provide instructive knowledge about the chemical complexity in the interstellar medium (ISM). We present the…

Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Density Functional Theory. We derive a formally exact…

Infrared-dark high-mass clumps are among the most promising objects to study the initial conditions of the formation process of high-mass stars and rich stellar clusters. In this work, we have observed the (3-2) rotational transition of…

Migdal-Eliashberg theory of boson-mediated superconductivity contains a $\sqrt{\lambda}$ divergence in the critical temperature $T_c$ for strong electron-boson coupling $\lambda$. In the conventional Migdal-Eliashberg theory, the…

The sample of 566 molecular clouds identified in the CO(2--1) IRAM survey covering the disk of M~33 is explored in detail.The clouds were found using CPROPS and were subsequently catalogued in terms of their star-forming properties as…

Compound-protein pairs dominate FDA-approved drug-target pairs and the prediction of compound-protein affinity and contact (CPAC) could help accelerate drug discovery. In this study we consider proteins as multi-modal data including 1D…

In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…

We use a variational approach to gain insight into the strongly correlated d-wave superconducting state of the high Tc cuprates at T=0. We show that strong correlations lead to qualitatively different trends in pairing and phase coherence:…

Weakly bound molecules have physical properties without atomic analogues, even as the bond length approaches dissociation. In particular, the internal symmetries of homonuclear diatomic molecules result in formation of two-body superradiant…

Hydrogen bonding in infinite HF and HCl bent (zigzag) chains is studied using the ab initio coupled-cluster singles and doubles (CCSD) correlation method. The correlation contribution to the binding energy is decomposed in terms of…

Compelling evidence for band-type conductivity and even bulk superconductivity below $T\_{\text{c}}\approx 8$ K has been found in $^{69,71}$Ga-NMR experiments in crystalline ordered, giant Ga$\_{84}$ cluster-compounds. This material appears…

To provide constraints on the chemical processes responsible for the observed columns of organic species, we used NOEMA to observe the sight line toward NRAO150 in the 2mm spectral window. We targeted the low excitation lines of o-H2CO…

Excitons are electron-hole pairs appearing below the band gap in insulators and semiconductors. They are vital to photovoltaics, but are hard to obtain with time-dependent density-functional theory (TDDFT), since most standard…

Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…

A new hight Tc Fe-based compound system, AFe2As2 with A = K, Cs, K/Sr and Cs/Sr has been found. Through electron-doping, Tc of the A = K and Cs compounds rises to ~37 K, and finally enter a spin-density-wave state (SDW) through further…

It is well known that conductivity of disordered metals is suppressed in the limit of low frequencies and temperatures by quantum corrections. Although predicted by theory to exist up to much higher energies, such corrections have so far…

RbFe2As2 has recently been reported to be a bulk superconductor with Tc = 2.6 K in the undoped state, in contrast to undoped BaFe2As2 with a magnetic ground state. We present here the results of the first-principles calculations of the…

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…