Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers.

Accurate prediction of polymer properties using molecular dynamics (MD) simulations requires a properly relaxed starting structure. Polymer models built from scratch by specialized algorithms (self-avoiding random walk, Monte Carlo, etc.) are far from relaxed and, moreover, often possess a large number of structural defects: close contacts between atoms, wrong bond distances, voids, unfavorable molecular conformations or packing, etc.

The Source of Some Empirical Density Functionals van der Waals Forces.

Density functional approximations became indispensable tools in many fields of chemistry due to their excellent cost-to-accuracy ratio. Still, consideration is required to select an appropriate approximation for each task. Highly parameterized Minnesota functionals are known for their excellent accuracy in reproducing thermochemical properties and, in particular, weak medium-range interactions.

"I have to be strong": A qualitative study of parental bereavement experiences in Uganda following the death of their baby.

Background: The death of a child is profoundly distressing for parents, often leading to acute grief and psychological complications. Most bereavement research is from high-income countries, with limited generalisability to low- and middle-income contexts where 98 % of newborn deaths occur. We explore the experiences of parents in Uganda following the death of their baby.

Measuring the duration of kangaroo mother care for neonates: a scoping review.

Objectives: Kangaroo mother care (KMC) is high impact for survival of low birth weight neonates, but there are few rigorous evaluations of duration required for impact. We conducted a scoping review of KMC duration measurement methods and assessed their validation.

Design: Scoping review in accordance with Joanna Briggs Institute guidance for conducting scoping review.