Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Intersystem crossing (ISC), formally forbidden within nonrelativistic quantum theory, is the
mechanism by which a molecule changes its spin state. It plays an important role in the …

Using natural gas as chemical feedstock requires efficient oxidation of the constituent
alkanes—and primarily methane,. The current industrial process uses steam reforming at …

This review spotlights the role of atomic‐level modeling in research on metal‐organic
frameworks (MOFs), especially the key methodologies of density functional theory (DFT) …

In this study, a two pyrazole derivatives; 2-(5-methyl-1H-pyrazole-3-carbonyl)-N-
phenylhydrazine-1-carboxamide (Pyz-1) and 4-amino-5-(5-methyl-1H-pyrazol-3-yl)-4H-1, 2 …

High-performance hybrid materials with special features are desired to meet the
requirements of more complex cutting-edge applications. However, the self-assembly of …

The chemical reactions underlying the emission of light in fireflies and other bioluminescent
beetles are some of the most thoroughly studied processes by scientists worldwide. Despite …

The AMOEBA polarizable atomic multipole force field for nucleic acids is presented. Valence
and electrostatic parameters were determined from high-level quantum mechanical data …

We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …

In this review, we present a summary of the research work performed so far using high
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …