… one matrix-vector operation for 16 electrons and 16 orbitals using 16 CPU cores in 30 s. …
Although the NumPy and SciPy libraries provide a wide range of numerical tools for scientific …

P y SCF is a Python-based general-purpose electronic structure platform that supports first-principles
simulations of molecules and solids as well as accelerates the development of new …

Blood pressure–lowering therapy reduces left ventricular mass, but the question of whether
differences exist among drug classes has not been fully resolved. Our aim was to compare …

… denaturation at 95C for 15 s, annealing and extension at 60C for 1 min, and, for a final step,
a melting curve of 95C for 15 s, 60C for 15 s, and 95C for 15 s. All reactions were performed …

… r s is the rate of the gas−surface reaction per surface site, ν s is the collision rate between a
given gaseous species and a given surface site, r g and ν g are the corresponding quantities …

… of dm 3 mol -1 s -1 . The reverse reaction is of first order with units of s -1 for the rate constant.
… A is expressed in units of dm 3 mol -1 s -1 for the forward reaction and s -1 for the reverse …

BACKGROUND: Azithromycin may reverse or halt the decline of pulmonary function (FEV 1
) in bronchiolitis obliterans syndrome (BOS). In this study we investigated the effects of long-…

Background Approximately half of all patients who underwent a lung transplantation suffer
from bronchiolitis obliterans syndrome (BOS), the clinical correlate of chronic rejection, within …

In this Article we describe the OpenMolcas environment and invite the computational chemistry
community to collaborate. The open-source project already includes a large number of …

BACKGROUND: Donation after cardiac death (DCD) to overcome the donor organ shortage
is now moving into the clinical setting, but the medium-term outcome after DCD lung …