Blog Archives

Multiconfiguration Pair-Density Functional Theory: Barrier Heights and Main Group and Transition Metal Energetics

AMOEBA Force Field Parameterization of the Azabenzenes

Synthesis and Redox Reactivity of a Phosphine-ligated Dichromium Paddlewheel

UO₂²⁺ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity

Controversial electronic structures and energies of Fe₂, Fe⁺₂, and Fe-₂ resolved by RASPT2 calculations

Preferential Location of Germanium in the UTL and IPC-2a Zeolites

Hopping Transport and Rectifying Behavior in Long Donor-Acceptor Molecular Wires

Defining the Proton Topology of the Zr₆-Based Metal-Organic Framework NU-1000

Pyrene-Edged Fe^II₄L₆ Cages Adaptively Reconfigure during Guest Binding

Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Application