相关论文: Extremely long C-C bonds predicted beyond 2.0 \r{A…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
Accurate investigations of quantum level energies in molecular systems are shown to provide a test ground to constrain the size of compactified extra dimensions. This is made possible by the recent progress in precision metrology with…
We propose a weakly coupled two-band model with $d_{x^2-y^2}$ pairing symmetry to account for the anomalous temperature dependence of superfluid density $\rho_s$ in electron-doped cuprate superconductors. This model gives a unified…
Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…
The adiabatic connection curve of density functional theory (DFT) is accurately calculated beyond the physical interaction strength for Hooke's atom, two interacting electrons in a harmonic well potential. Extrapolation of the accurate…
The strong power law behavior of the specific heat jump $\Delta C$ vs. $T_c$ ($\Delta C/T_c \sim T_c ^{\alpha}, \alpha\approx 2$), first observed by Bud'ko, Ni, and Canfield (BNC)[1], has been confirmed with several families of the Fe-based…
It is notoriously difficult to make quantitative theoretical predictions of the superconducting $T_c$, either from first-principles or even from a knowledge of normal state properties. Ultimately, this reflects the fact that the energy…
Thermal conductivity and specific heat were measured in the superconducting state of the heavy fermion material Ce_{1-x}La_{x}CoIn_{5}. With increasing impurity concentration x, the suppression of T_{c} is accompanied by the increase in the…
Numerical calculations of the average dipole-coupling energy $\bar E_\mathrm{dip}$ in two-dimensional disordered magnetic nanostructures are performed as function of the particle coverage $C$. We observe that $\bar E_\mathrm{dip}$ scales as…
Calculations of the conductance of a carbon nanotube (CNT)-molecule-CNT structure are in agreement with experimental measurements [1]. The features in the transmission correspond directly to the features of the isolated molecular orbitals.…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
The rotational properties of centrally condensed, turbulent molecular cloud cores with velocity fields that are characterized by Gaussian random fields are investigated. It is shown that the observed line width-size relationship can be…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We use an elastic rod model with contact to study the extension versus rotation diagrams of single supercoiled DNA molecules. We reproduce quantitatively the supercoiling response of overtwisted DNA and, using experimental data, we get an…
The submillimeter CO lines are formed in warm and dense molecular gas and are therefore sensitive to the physical conditions whereas the CO (J=1-0) line is a tracer of the total molecular gas mass. In order to be able to compare the…
Unbound states of $^{10}$C nuclei produced as quasi-projectiles in $^{12}$C+$^{24}$Mg collisions at E/A = 53 and 95 MeV are studied with the Indra detector array. Multi-particle correlation function analyses provide experimental evidence of…
A phenomenological estimate is derived such that the binding energies of dimesons are expressed as combinations of masses of different mesons and baryons. The estimate is almost model-independent, the only major assumptions being that the…
Carbon-doped magnesium diboride was fabricated from pre-reacted pure MgB2 by mechanical alloying. The sample set had excellent critical current densities Jc(8T,4.2K) ranging from 15-60 kA/cm2, depending on composition. Magneto-optical…