Publications of Vijay Gopal Chilkuri

Lang, L.; Chilkuri, V. G.; Neese, F. Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI. Journal of Chemical Theory and Computation 2025, 21, 6482–6504.

Chilkuri, V. G.; Neese, F. Comparison of Many‐Particle Representations for Selected‐CI I: A Tree Based Approach. Journal of Computational Chemistry 2021, 42, 982–1005.

Chilkuri, V. G.; Neese, F. Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation 2021, 17, 2868–2885.

Spiller, N.; Chilkuri, V. G.; DeBeer, S.; Neese, F. Sulfur Vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry 2020, 2020, 1525–1538.

Chilkuri, V. G.; DeBeer, S.; Neese, F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry 2020, 59, 984–995.

DeRosha, D. E.; Chilkuri, V. G.; Van Stappen, C.; Bill, E.; Mercado, B. Q.; DeBeer, S.; Neese, F.; Holland, P. L. Planar Three-Coordinate Iron Sulfide in a Synthetic [4Fe-3S] Cluster with Biomimetic Reactivity. Nature Chemistry 2019, 11, 1019–1025.

Hahn, A. W.; Van Kuiken, B. E.; Chilkuri, V. G.; Levin, N.; Bill, E.; Weyhermüller, T.; Nicolaou, A.; Miyawaki, J.; Harada, Y.; DeBeer, S. Probing the Valence Electronic Structure of Low-Spin Ferrous and Ferric Complexes Using 2p3d Resonant Inelastic X-Ray Scattering (RIXS). Inorganic Chemistry 2018, 57, 9515–9530.

Neese, F.; Lang, L.; Chilkuri, V. G. Effective Hamiltonians in Chemistry. Topology, Entanglement, and Strong Correlations. Modeling and Simulation, Vol. 10. Forschungszentrum Jülich: Jülich, Germany 2020.