We are elated that the Expanse supercomputer is involved in the expansion of ChemCompute as this type of project aligns with ...

We are taking cross-sector action in writing to government ministers, as the UK urgently needs a strategic, joined-up approach, led by central Government, for the use and management of materials in ...

The chemistry tool allows chemists to model chemicals in 3D ... When a user wants to use Rowan to visualize a molecule or run ...

Free software: BSD-3-Clause Documentation: https://molssi-seamm.github.io/psi4_step/index.html Code: https://github.com/molssi-seamm/psi4_step This package was ...

The time resolved quantum chemistry calculations are the first to exceed an exaflop — more than a quintillion calculations per second — using double-precision arithmetic. The 16 decimal places ...

Credit: Korea Institute of Science and Technology The team used the method to perform quantum chemistry calculations with VQE to estimate the bond length between hydrogen molecules in four dimensions ...