A Survey on Graphs Extremal with Respect to Distance–Based Topological Indices Page 1 A
Survey on Graphs Extremal with Respect to Distance–Based Topological Indices Kexiang Xua …

Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are
exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a …

Algebraic graph theory is a cornerstone in the study of electrical networks ranging from
miniature integrated circuits to continental-scale power systems. Conversely, many …

Although algebraic graph theory-based models have been widely applied in physical
modeling and molecular studies, they are typically incompetent in the analysis and …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Toxicity analysis is a major challenge in drug design and discovery. Recently significant
progress has been made through machine learning due to its accuracy, efficiency, and lower …

Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data
is rapidly changing, so too do graph encoding methods and analyses that yield qualitative …

Recently, machine learning (ML) has established itself in various worldwide benchmarking
competitions in computational biology, including Critical Assessment of Structure Prediction …

The electron density and the electrostatic potential are fundamentally related to the
molecular hamiltonian, and hence are the ultimate source of all properties in the ground …

During 1974/75, after spending a year at Harvard as a faculty guest, I was visiting Tufts
University in Medford Massachusetts (a part of Boston area) where I came to consider the …