[HTML][HTML] Siesta: Recent developments and applications
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 …
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
[HTML][HTML] DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
DFTB+ is a versatile community developed open source software package offering fast and
efficient methods for carrying out atomistic quantum mechanical simulations. By …
efficient methods for carrying out atomistic quantum mechanical simulations. By …
Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling
Translation of chirality and asymmetry across structural motifs and length scales plays a
fundamental role in nature, enabling unique functionalities in contexts ranging from …
fundamental role in nature, enabling unique functionalities in contexts ranging from …
Predicting crystal form stability under real-world conditions
The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …
Observing polymerization in 2D dynamic covalent polymers
The quality of crystalline two-dimensional (2D) polymers,,,,–is intimately related to the
elusive polymerization and crystallization processes. Understanding the mechanism of such …
elusive polymerization and crystallization processes. Understanding the mechanism of such …
Engineering the photocatalytic performance of B-C3N4@ Bi2S3 hybrid heterostructures for full‐spectrum‐driven Cr (VI) reduction and in-situ H2O2 generation …
Graphitic carbon nitride (g-CN) is a promising metal-free catalyst for environmental
remediation. However, its practical applications have been limited due to insufficient solar …
remediation. However, its practical applications have been limited due to insufficient solar …
Tunable semiconductors: control over carrier states and excitations in layered hybrid organic-inorganic perovskites
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on π-
conjugated organic cations, we predict quantitatively how varying the organic and inorganic …
conjugated organic cations, we predict quantitatively how varying the organic and inorganic …
π‐Interpenetrated 3D Covalent Organic Frameworks from Distorted Polycyclic Aromatic Hydrocarbons
Three‐dimensional covalent organic frameworks (3D COFs) with a pcu topology have been
obtained from distorted polycyclic aromatic hydrocarbons acting as triangular antiprismatic …
obtained from distorted polycyclic aromatic hydrocarbons acting as triangular antiprismatic …
Comparison of density-functional theory dispersion corrections for the DES15K database
While density-functional theory (DFT) remains one of the most widely used tools in
computational chemistry, most functionals fail to properly account for the effects of London …
computational chemistry, most functionals fail to properly account for the effects of London …