A suite of new modeling methods gives researchers better tools to predict molecular behavior inside cavities.

PNNL researchers developed a new computational workflow to study day-to-night gene expression dynamics of cyanobacterium in real time.

A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations.

Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces.

Developing a new scheme to more efficiently solve quantum chemistry problems.

Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations.

Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems.

A team of researchers from Pacific Northwest National Laboratory and the Environmental Molecular Sciences Laboratory developed a new and flexible software tool called “Advanced Spectra PCA Toolbox.”

A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility.