Rahul V. Pinjari

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo et al. · The Journal of Chemical Physics · 2014 · 131 citations · Full text

X-ray Crystallography, X-ray Spectroscopy, Engineering +23

Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives

Kristjan Kunnus, Wenkai Zhang, Mickaël G. Delcey et al. · The Journal of Physical Chemistry B · 2016 · 100 citations · Full text

Magnetic Properties, Engineering, Theoretical Inorganic Chemistry +18

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Meiyuan Guo, Lasse Kragh Sørensen, Mickaël G. Delcey et al. · Physical Chemistry Chemical Physics · 2015 · 91 citations · Full text

Cost and sensitivity of restricted active‐space calculations of metal L‐edge X‐ray absorption spectra

Rahul V. Pinjari, Mickaël G. Delcey, Meiyuan Guo et al. · Journal of Computational Chemistry · 2015 · 69 citations · Full text

X-ray Spectroscopy, Engineering, Absorption Spectroscopy +18

Electronic Structure, Molecular Electrostatic Potential, and NMR Chemical Shifts in Cucurbit[<i>n</i>]urils (<i>n</i> = 5−8), Ferrocene, and Their Complexes

Rahul V. Pinjari, Shridhar P. Gejji · The Journal of Physical Chemistry A · 2008 · 60 citations

Metal Chain Compound, Inorganic Chemistry, Engineering +12