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We study ground state properties of the $S=2$ quantum antiferromagnetic chain with a uniaxially anisotropic Hamiltonian: $ H = \sum_{j} [S_{j} \cdot S_{j+1} + D (S^{z}_{j})^2 ] $ by a Monte Carlo calculation. While it has been reported that…
Many-body spin systems represent a paradigmatic platform for the realization of emergent states of matter in a strongly interacting regime. Spin models are commonly studied in one-dimensional periodic chains, whose lattice constant is on…
Large basis untruncated shell model calculations have been done for the A=138 neutron -rich nuclei in the pi(gdsh) X nu(hfpi) valence space above the 132Sn core. Two (1+2) -body nuclear Hamiltonians, viz., realistic CWG and empirical SMPN…
The ground state (GS) properties of the quasi-one-dimensional $AB_2$ Hubbard model are investigated taking the effects of charge and spin quantum fluctuations on equal footing. In the strong-coupling regime, we derive a low-energy…
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
In the present work recently available experimental data for high-spin states of four nuclei, $^{124}_{\ 52}$Te, $^{125}_{\ 52}$Te, $^{126}_{\ 52}$Te, and $^{127}_{\ 52}$Te have been interpreted using state-of-the-art shell model…
We study the N\'eel to dimer transition driven by interlayer exchange coupling in spin-S Heisenberg antiferromagnets on bilayer square and honeycomb lattices for S=1/2, 1, 3/2. Using exact stochastic series expansion quantum Monte Carlo…
A Hamiltonian H(\Gamma) applicable to cuprate HTS, with a doping dependent pairing interaction \Gamma(x) = V(x) + U(x), is linked to a Cu3d-O2p state probability model(SPM). A consequence of doping induced electron hopping, the SPM mandates…
The study of two-particle azimuthal correlations at high transverse momentum has become an important tool to investigate the interaction of hard partons with the medium formed in high-energy nucleus-nucleus collisions. At SPS energies,…
The discovery of high-$T_c$ superconductivity (SC) in La$_3$Ni$_2$O$_7$ (LNO) has aroused a great deal of interests. Previously, it was proposed that the Ni-$3d_{z^2}$ orbital is crucial to realize the high-$T_c$ SC in LNO: The preformed…
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction…
H-bonds are known to play an important role in the folding of proteins into three-dimensional structures, which in turn determine their diverse functions. The conformations around H-bonds are important, in that they can be non-local along…
Non-Hermiticity from non-reciprocal hoppings has been shown recently to demonstrate the non-Hermitian skin effect (NHSE) under open boundary conditions (OBCs). Here we study the interplay of this effect and the Anderson localization in a…
In recent experiments using the Stark-induced Adiabatic Raman Passage (SARP) technique, Zhou et al. measured the product's angular distribution for the collisions between He and aligned D2 molecules at cold collision energies. The…
Measurements of chain conformation in proteins/polyelectrolytes complexes (lysozyme and PSSNa) show that the crossover observed between an open structure -a chain network crosslinked by the proteins, and a globular one - dense globules of ~…
Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as evidenced by…
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical methods, which simulate the removal of ligand electrostatics…
Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-$\frac{1}{2}$ anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic…
We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…