Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems
CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
A Two-Coordinate Manganese(0) Complex with an Unsupported Mn–Mg Bond: Allowing Access to Low Coordinate Homo- and Heterobimetallic Compounds
Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal–Organic Frameworks
Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis
Empirical and Theoretical Insights into the Structural Features and Host–Guest Chemistry of M8L4 Tube Architectures
Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods