相关论文: BondMatcher: H-Bond Stability Analysis in Molecula…
Hydrogen bonding is modeled in terms of virtual exchange of protons between water molecules. A simple lattice model is analyzed, using ideas and techniques from the theory of correlated electrons in metals. Reasonable parameters reproduce…
Tests of big bang nucleosynthesis and early universe cosmology require precision measurements for helium abundance determinations. However, efforts to determine the primordial helium abundance via observations of metal poor H II regions…
Molecular dynamics simulations of diluted (~2.5 weight percent) aqueous solutions of two polyelectrolytes, namely sodium carboxy methyl cellulose (CMC) and sodium poly(acrylate) (PAA) have been performed. Water and counterions were taken…
Liquid crystal elastomers are special cross-linked polymer materials combining the large elastic deformability of elastomers with the orientational orders of liquid crystals. This model exhibits markedly different phenomena than the liquid…
A new statistical mechanics formulation of characterizing the structural fluctuation of protein correlated with that of water is presented based on the generalized Langevin equation and the 3D-RISM/RISM theory of molecular liquids. The…
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R. Koshoji \textit{et al.}, Phys. Rev. E \textbf{104}, 024101…
The crystal of benzoic acid is comprised of tautomeric centrosymmetric dimers linked through bistable hydrogen bonds. Statistical disorder of the bonding protons is excluded by neutron diffraction from 6 K to 293 K. In addition to…
The present study presents a comprehensive theoretical investigation of atom and asymmetric top molecule inelastic scattering based on the R-matrix formalism. The proposed methodology establishes a rigorous framework for treating inelastic…
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, whereas off-diagonal contributions carry information about the…
In this paper we propose a new method to detect and classify coexisting solutions in nonlinear systems. We focus on mechanical and structural systems where we usually avoid multistability for safety and reliability. We want to be sure that…
We present a general framework how to investigate stability of solutions within a single self-consistent renormalization scheme being a parquet-type extension of the Baym-Kadanoff construction of conserving approximations. To obtain a…
Elastic network models (ENM) and constraint-based, topological rigidity analysis are two distinct, coarse-grained approaches to study conformational flexibility of macromolecules. In the two decades since their introduction, both have…
We present a study of photon statistics associated with high-order harmonic generation (HHG) involving one-mode and intermodal correlations of the high harmonic photons. The aim of the paper is to give insight into the nonclassical…
We consider a prototypical dynamical lattice model, namely, the discrete nonlinear Schroedinger equation on nonsquare lattice geometries. We present a systematic classification of the solutions that arise in principal six-lattice-site and…
I show that the reason why many properties of water are notoriously at odds with current models is the low dissociation energy of the H-bond, which leads to the instability of the Maxwell-Boltzmann distribution. Bose-Einstein condensation…
Absorption lines of H$_2$ and HD molecules observed at high redshift in the line of sight towards quasars are a test ground to search for variation of the proton-to-electron mass ratio $\mu$. For this purpose, results from astronomical…
Quantum integrable systems have very strong mathematical properties that allow an exact description of their energetic spectrum. From the Bethe equations, I formulate the Baxter "T-Q" relation, that is the starting point of two…
High-order harmonic generation (HHG) is a powerful tool for probing electronic structure and ultrafast dynamics in matter. Traditionally studied in atomic and molecular gases, HHG has recently been extended to condensed matter, enabling…
Calculation of Raman scattering from molecular dynamics (MD) simulations requires accurate modeling of the evolution of the electronic polarizability of the system along its MD trajectory. For large systems, this necessitates the use of…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…