相关论文: Extremely long C-C bonds predicted beyond 2.0 \r{A…
Theoretical approaches of electronic transport in correlated molecules usually consider an extended molecule, which includes, in addition to the molecule itself, parts of electrodes. In the case where electron correlations remain confined…
In accordance with a relation between the lattice parameter c and the concentration of holes p, which has been found earlier for the YBa2Cu3O6+d compound, we obtain the p parameter in the same manner for the solid solution Nd1.2Ba1.8Cu3O6+d…
The phenomenology of overdoped high Tc superconductors can be described by a one band d wave Eliashberg theory where the mechanism of superconducting coupling is mediated by antiferromagnetic spin fluctuations and whose characteristic…
The electrical {\em dc}-conductivity of disordered, non-interacting electrons is calculated in the asymptotic limit of high lattice dimensions $d\to \infty$. To go beyond the lowest-order contribution in the expansion parameter $1/d$ of the…
Liquid water, at ambient conditions, has short-range density correlations which are well known in literature. Surprisingly, large scale molecular dynamics simulations reveal an unusually long-distance correlation in `longitudinal' part of…
The Drude weight $D$ and the dc-conductivity $\sigma_{dc} (T)$ of strongly correlated electrons are investigated theoretically. Analytic results are derived for the homogeneous phase of the Hubbard model in $d = \infty$ dimensions, and for…
The decay rate $\gam$ of an excited dipole molecule inside a waveguide is evaluated for the strongly coupled matter-field case near a cutoff frequency $\ome_c$ without using perturbation analysis. Due to the singularity in the density of…
We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…
The enigma of unconventional superconductivity in doped cuprates presents a formidable challenge in the realm of condensed matter physics. Recent findings of strong near-neighbor attractions in one-dimensional cuprate chains suggest a new…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…
The influence of decoherence and bonding on the linear conductance of single double-stranded DNA molecules is examined by fitting a phenomenological statistical model developed recently (EPJB {\bf 68}, 237 (2009)) to experimental results.…
We present observations of the C-band $1_{10}-1_{11}$ (4.8 GHz) and Ku-band $2_{11}-2_{12}$ (14.5 GHz) K-doublet lines of H$_2$CO and the C-band $1_{10}-1_{11}$ (4.6 GHz) line of H$_2$$^{13}$CO toward a large sample of Galactic molecular…
We extend earlier treatments of holographic superconductors by studying cases where operators of different dimension condense in both 2+1 and 3+1 superconductors. We also compute a correlation length. We find surprising regularities in…
Astronomical near-infrared Diffuse-Interstellar-Bands (DIBs) were characterized by pure carbon Fullerene and Graphene molecules comparing with laboratory experiment and with Time-Dependent Density-Functional-Theory (TD-DFT) analysis. It is…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
We report on the detection of a molecular band centered at ~98 um (~102 cm^-1), observed with the Infrared Space Observatory in the young Planetary Nebula NGC7027. The band structure and intensity can not be reproduced by atomic fine…
The unconventional normal-state properties of the cuprates are often discussed in terms of emergent electronic order that onsets below a putative critical doping of xc = 0.19. Charge-density wave (CDW) correlations represent one such order;…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…