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 ...

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 ...

Many modern technological challenges crucially depend on the properties of surfaces and interfaces. This includes the control of charge and energy transfer across electrode/electrolyte interfaces in ...

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 ...

Explore predictive modeling for compound prioritization, including in silico screening, toxicology models, and lead selection ...

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 ...

Theory, computation, and simulation are foundational to modern energy research. Theoretical understanding reveals why materials and systems behave as they do, predicting performance before experiments ...

A computational approach by St. Jude Children's Research Hospital scientists promises to make designing T cell-based immunotherapies that target two cancer-related antigens at the same time far easier ...