相关论文: Graph theoretical approach to evaluate molecular i…
Molecular chirality is actively researched in a variety of areas of biology, including biochemistry, physiology, pharmacology, etc., and today many chiral compounds are widely known to exhibit biological properties. The molecular structure…
Biomolecular networks have already found great utility in characterizing complex biological systems arising from pair-wise interactions amongst biomolecules. Here, we review how graph theoretical approaches can be applied not only for a…
The dipole moment is a physical quantity indicating the polarity of a molecule and is determined by reflecting the electrical properties of constituent atoms and the geometric properties of the molecule. Most embeddings used to represent…
By evaluating all the contributions of the intermediate states of the multiple scattering theory diagrams, we compute the integrated stripping cross sections of collisions among light nuclei. The resulting expressions have the simple form…
For any system $\{i\}$ of particles with the trajectories $x_{i}(t)$ in $R^{d}$ on a finite time interval $[0,\tau]$ we define the interaction graph $G$. Vertices of $G$ are the particles, there is an edge between two particles $i,j$ iff…
We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials,…
Intramolecular ion-pair interactions yield shape and functionality to many molecules. With proper orientation, these interactions overcome steric factors and are responsible for the compact structures of several peptides. In this study, we…
Prediction of solubility has been a complex and challenging physiochemical problem that has tremendous implications in the chemical and pharmaceutical industry. Recent advancements in machine learning methods have provided great scope for…
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…
We present an analytical model for intermolecular Coulombic electron capture (ICEC) which includes the internal nuclear dynamics of the molecules involved. In ICEC, an electron attaches to an atom or molecule by transferring excess energy…
Formation of a molecular network from multifunctional precursors is modelled with a random graph process. The random graph model favours reactivity for monomers that are positioned close in the network topology, and disfavours reactivity…
The static friction between crystalline surfaces separated by a molecularly thin layer of adsorbed molecules is calculated using molecular dynamics simulations. These molecules naturally lead to a finite static friction that is consistent…
Graph transformation systems have the potential to be realistic models of chemistry, provided a comprehensive collection of reaction rules can be extracted from the body of chemical knowledge. A first key step for rule learning is the…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
The Bond Graph approach and the Chemical Reaction Network approach to modelling biomolecular systems developed independently. This paper brings together the two approaches by providing a bond graph interpretation of the chemical reaction…
Analysis of complex networks, particularly material networks such as the carbon skeleton of hydrocarbons generated in hydrocarbon pyrolysis in carbon-rich systems, is essential for effectively describing, modeling, and predicting their…
One-dimensional atomic mixtures of fermions can effectively realize spin chains and thus constitute a clean and controllable platform to study quantum magnetism. Such strongly correlated quantum systems are also of sustained interest to…
We analyze, in general terms, the evolution of energy levels in quantum mechanics, as a function of a coupling parameter, and demonstrate the possibility of level crossings in systems described by irreducible matrices. In long-range…
Molecular crystals are a flexible platform to induce novel electronic phases. Due to the weak forces between molecules, intermolecular distances can be varied over relatively larger ranges than interatomic distances in atomic crystals. On…
Graphs are central to the chemical sciences, providing a natural language to describe molecules, proteins, reactions, and industrial processes. They capture interactions and structures that underpin materials, biology, and medicine. This…