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 ...

OrcaFunctionalHub facilitates molecular modeling and computational chemistry tasks using the Orca quantum chemistry ... and executes time-dependent density functional theory (TDDFT) calculations.

And, if you're a scientist, there are plenty of specific tools for chemistry, physics, and statistics. It's honestly hard to think of anything that's missing, in terms of calculations one might ...

But more action is needed — and faster. Both methods combine a catalyst with some relatively simple chemistry driven by the energy of visible light. In each case, the catalyst absorbs light that ...

Useful quantum computers are one step closer. Microsoft and Atom Computing announced that they have set a new record for the most entangled logical qubits, which are crucial for developing quantum ...

Department of Chemistry and Biochemistry, Brooklyn College of the City University of New York, New York, New York 11210, United States Ph.D. Program in Biochemistry, The Graduate Center of the City ...