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

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 ...

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 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 ...