Blog Archives

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe²⁺

Theoretic study of the electronic spectra of neutral and cationic PaO and PaO₂

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework

A Trigonal-Prismatic Hexanuclear Technetium(II) Bromide Cluster: Solid-State Synthesis and Crystallographic and Electronic Structure

Multiple Metal–Metal Bonds in Iron–Chromium Complexes

Investigations of the Electronic Structure of Arene-Bridged Diuranium Complexes

Synthesis and Characterization of the First 2 D Neptunyl Structure Stabilized by Side-on Cation–Cation Interactions

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Volatilities of Actinide and Lanthanide N,N-Dimethylaminodiboranate Chemical Vapor Deposition Precursors: A DFT Study

Ab initio carbon capture in open-site metal–organic frameworks