New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for super-large-scale atomic structures. This effective Hamiltonian method could ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...

A team of researchers say that the current computational methods for predicting how proteins will bind are inadequate. They ...

Theoretical simulation of phase change materials such as Ge-Sb-Te has suffered from two methodological issues. On the one hand, there is a lack of efficient band gap correction method for density ...

If you have a deep-seated, nagging worry over dropping your phone in molten lava, you're in luck. Materials scientists have developed a method for rapidly discovering a new class of materials with ...

Medical statistics show 1,2,3 that currently the main cause of death in the world (more than 30%) is diseases of the cardiovascular system (including among people of working age). Therefore, timely ...

A new computational method extracts electronic band structures from finite, imperfect, and curved nanomaterials, linking nano ...

Although much of its discovery process is descriptive and qualitative, chemistry is fundamentally a quantitative science. It serves a wide range of human needs, activities, and concerns. The ...

Numerical simulations in physics often require estimating a multitude of parameters, making the process computationally expensive and complex. Researchers at University of Tsukuba have introduced a ...

Systems biology is a rapidly evolving discipline that examines the complex interactions underlying biological function ...