A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

The designing, characterization and utility of luminescent coordination polymers as sensors
to detect molecules and ions, constitute an active area of research. Further, theoretical …

This Review explores the dynamic behavior of water within nanopores and biological
channels in lipid bilayer membranes. We focus on molecular simulation studies, alongside …

We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …

Porous crystalline materials (PCMs) constitute a class of covalent or supramolecular
coordination architectures having intensive application in the fields of sensing, gas …

Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …

We survey the underlying theory behind the large-scale and linear scaling density functional
theory code, conquest, which shows excellent parallel scaling and can be applied to …

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …

In the past few decades, quantum mechanical (QM) modelling has moved from isolated
molecules made of few atoms to large supramolecular aggregates embedded in complex …

Modern molecular mechanics force fields are widely used for modeling the dynamics and
interactions of small organic molecules using libraries of transferable force field parameters …