We present ichor, an open‐source Python library that simplifies data management in computational chemistry and streamlines machine learning force field development. Ichor implements many easily extensible file management tools, in addition to a lazy file reading system, allowing efficient management of hundreds of thousands of computational chemistry files. Data from calculations can be readily stored

Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)–acceptor (DPP)–donor (D) arrangement were designed. We employed density functional theory, time‐dependent DFT, DFT‐MRCI and the ab initio wave function second‐order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The examined aromatic substituents have one, two, or three hetero‐

We describe a method to run simulations of ground or excited state dynamics under extremely high pressures. The method is based on the introduction of a fictitious ideal gas that exerts the required pressure on a molecular sample and is therefore called XP‐GAS (eXtreme Pressure by Gas Atoms in a Sphere). The algorithm is most suitable for approximately spherical clusters of molecules described by quantum

Using density functional theory at D3‐B3LYP/aug‐cc‐pVDZ level combined with the conductor‐like polarizable continuum model (CPCM) solvent model, a study of the IR spectrum of :HCN mixtures is reported. The CPCM solvent effect notably enhances the accuracy of the IR spectra compared to gas‐phase calculations, while the dielectric constant value has minimum impact on the final spectrum. An optimized

Schistosomiasis is a tropical disease that poses a significant risk to hundreds of millions of people, yet often goes unnoticed. While praziquantel, a widely used anti‐schistosome drug, has a low cost and a high cure rate, it has several drawbacks. These include ineffectiveness against schistosome larvae, reduced efficacy in young children, and emerging drug resistance. Discovering new and active anti‐schistosome

Computational understanding of the liquid–electrode interface faces challenges in efficiently incorporating reactive force fields and electrostatic potentials within reasonable computational costs. Although universal neural network potentials (UNNPs), representing pretrained machine learning interatomic potentials, are emerging, current UNNP models lack explicit treatment of Coulomb potentials, and

Orphan nuclear estrogen‐related receptor γ (ERRγ) has been recognized as a potential therapeutic target for cancer, inflammation and metabolic disorder. The ERRγ contains a regulatory AF2 helical tail linked C‐terminally to its ligand‐binding domain (LBD), which is a self‐binding peptide (SBP) and serves as molecular switch to dynamically regulate the receptor alternation between active and inactive

We have developed a global optimization program named PGA based on particle swarm optimization algorithm coupled with genetic operators for the structures of atomic clusters. The effectiveness and efficiency of the PGA program can be demonstrated by efficiently obtaining the tetrahedral Au20 and double‐ring tubular B20, and identifying the ground state clusters through the comparison between the simulated

Structure clustering is a general but time‐consuming work in the study of life science. Up to now, most published tools do not support the clustering analysis on graphics processing unit (GPU) with root mean square deviation metric. In this work, we specially write codes to do the work. It supports multiple threads on multiple GPUs. To show the performance, we apply the program to a 33‐residue fragment

The development of novel methods in solid‐state quantum chemistry necessitates reliable reference data sets for their assessment. The most fundamental solid‐state property of interest is the crystal structure, quantified by the lattice parameters. In the last decade, several studies were conducted to assess theoretical approaches based on the agreement of calculated lattice parameters with respect

Empirical rovibrational energy levels are presented for the third most abundant, asymmetric carbon dioxide isotopologue, 16O12C18O, based on a compiled dataset of experimental rovibrational transitions collected from the literature. The 52 literature sources utilized provide 19,438 measured lines with unique assignments in the wavenumber range of 2–12,676 cm−1. The MARVEL (Measured Active Rotational‐Vibrational

In this work, the theory of the modified unit sphere representation (mUSR) has been proposed as a computational tool suitable for the three‐dimensional representation of the pure electric‐dipole [] as well as of the mixed electric‐dipole/magnetic‐dipole [ and ] or electric‐dipole/electric‐quadrupole [ and ] first hyperpolarizabilities. These five quantities are Cartesian tensors and they are responsible