EDA–NOCV Calculation for Efficient N<sub>2</sub> Binding to the Reduced Ni<sub>3</sub>S<sub>8</sub> Complex: Estimation of Ni–N<sub>2</sub> Intrinsic Interaction Energies
Sai Manoj N. V. T. Gorantla, Kartik Chandra Mondal
Abstract
molecule under experimental conditions.
Topics & Concepts
ChemistryNatural bond orbitalDensity functional theoryMoleculeComputational chemistryValence (chemistry)Atoms in moleculesBinding energyProtonationQuantum chemistryCrystallographyPhysical chemistryAtomic physicsPhysicsOrganic chemistryIonSupramolecular chemistryCO2 Reduction Techniques and CatalystsAmmonia Synthesis and Nitrogen ReductionMetalloenzymes and iron-sulfur proteins