相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…

State-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state…

Observations are revealing the ubiquity of filamentary structures in molecular clouds. As cores are often embedded in filaments, it is important to understand how line profiles from such systems differ from those of isolated cores. We…

Aquation free energy profiles of neutral cisplatin and cationic monofunctional derivatives, including triaminochloroplatinum(II) and cis-diammine(pyridine)chloroplatinum(II), were computed using state of the art thermodynamic integration,…

We report an advanced organic spin-interface architecture with magnetic remanence at room temperature, constituted by metal phthalocyanine molecules magnetically coupled with Co layer(s), mediated by graphene. Fe- and Cu-phthalocyanines…

Using a recently developed method combining a nonspherical self-interaction corrected LDA+$U$ scheme and an on-site multi-body Hamiltonian [Phys.\ Rev.\ B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF)…

A recent thermal Hall conductance experiment [Banerjee et al., Nature {\bf559}, 205 (2018)] for $\nu = 5/2$ fractional quantum Hall system appears to rule out both the Pfaffian and anti-Pfaffian and be in favor of the PH-Pfaffian…

We report systematic Cu- and F-NMR measurements of five-layered high-Tc cuprates Ba2Ca4Cu5O10(F,O)2. It is revealed that antiferromagnetism (AFM) uniformly coexists with superconductivity (SC) in underdoped regions, and that the critical…

Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…

Electrostatic interactions in polymeric systems are responsible for a wide range of liquid-liquid phase transitions that are of importance for biology and materials science. Such transitions are referred to as complex coacervation, and…

The Fe-Cu system has attracted much attention over the last several decades due to its technological importance as a model alloy for Cu steels. In spite of these efforts several aspects of its phase diagram remain unexplained. Here we use…

In order to improve the hydrogen storage properties of calcium hydride (CaH2), we have tuned its thermodynamical properties through fluorination. Using ab-initio total energy calculations based on density functional theory, the structural…

We have successfully synthesized single crystals, solved the crystal structure, and studied the magnetic properties of a new family of copper halides (C$_4$H$_{14}$N$_2$)Cu$_2X_6$ ($X$= Cl, Br). These compounds crystallize in an…

In this note, we report about two, as it seems to us, rather unusual observations made in molecular dynamics simulations of the single component systems of particles interacting through the harmonic-repulsive pair potential in 3D. In…

The coexistence curves of the liquid-liquid equilibria (LLE) for systems of -caprolactam with heptane, octane, nonane, decane or 2,2,4-trimethylpentane have been determined by the method of the critical opalescence using a laser scattering…

We examine symmetries of chiral four-dimensional vacua of Type IIB flux compactifications with vanishing superpotential $W=0$. We find that the ${\cal N}=1$ supersymmetric MSSM-like and Pati-Salam vacua possess enhanced discrete symmetries…

Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving…

We study the electronic structure of HgBa$_2$Ca$_2$Cu$_3$O$_{8+\delta}$ (Hg1223 ; T$_{c}$ = 134 K) using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). Resonant valence band PES across the O K-edge and Cu L-edge…

The neutron rich isotope 22Ne may be a significant impurity in carbon and oxygen white dwarfs and could impact how the stars freeze. We perform molecular dynamics simulations to determine the influence of 22Ne in carbon-oxygen-neon systems…

We provide a unified interpretation of both paramagnon and plasmon modes in high-$T_c$ copper-oxides, and verify it quantitatively against available resonant inelastic $x$-ray scattering (RIXS) data across the hole-doped phase diagram.…

Large-scale coronal plasma evolutions can be adequately described by magnetohydrodynamics (MHD) equations. However, full multi-dimensional MHD simulations require substantial computational resources. Given the low plasma $\beta$ in the…