Inspired by their geometrical perfection, intrinsic beauty, and particular properties of polyhedranes, a series of carbo-cages is proposed in silico via density functional theory computations. The ins

NIAID Data Ecosystem50

On the Prebiotic Selection of Nucleotide Anomers: Computational Data

计算化学

RNA异构体

The data generated for this article are obtained from computational quantum chemistry. The data consist of raw total molecular energies, zero-point energy-corrected molecular energies, and Gibbs energ

NIAID Data Ecosystem50

Research Data supporting "Exciting determinants in Quantum Monte Carlo: Loading the dice with fast, low memory weights"

量子蒙特卡洛

计算化学

Data and scripts to generate figures, etc., in publication. See - histograms_toc_figs_1_2 for the TOC graphics and figures 1 and 2. - ccpVDZ_figs_3_4_5 for figures 3-5. - fcidumps for the integral fil

DataCite Commons2024-12-13 更新60

Generation of Mono- and Bimetallic Palladium Complexes and Mechanistic Insight into an Operative Metal Ring-Walking Process

配位化学

计算化学

This combined experimental and computational study demonstrates how a metal center can drastically influence the reactivity of a coordinated ligand. We found that the consecutive formation of zerovale

NIAID Data Ecosystem50