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Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity
Daniel E. DeRosha, Vijay Gopal Chilkuri, Casey Van Stappen, Eckhard Bill, Brandon Q. Mercado, Serena DeBeer, Frank Neese, Patrick L. Holland (2019). Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry, 11(11), pp. 1019-1025, DOI: 10.1038/s41557-019-0341-7.
Article169 days agoComparison of many‐particle representations for selected‐CI I: A tree based approach
Vijay Gopal Chilkuri, Frank Neese (2021). Comparison of many‐particle representations for selected‐CI I: A tree based approach. Journal of Computational Chemistry, 42(14), pp. 982-1005, DOI: 10.1002/jcc.26518.
Article169 days agoApproximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese (2025). Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference. The Journal of Chemical Physics, 162(14), DOI: 10.1063/5.0262473.
Article169 days agoComparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations
Vijay Gopal Chilkuri, Frank Neese (2021). Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations. Journal of Chemical Theory and Computation, 17(5), pp. 2868-2885, DOI: 10.1021/acs.jctc.1c00081.
Article169 days agoLigand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers
Vijay Gopal Chilkuri, Serena DeBeer, Frank Neese (2019). Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers. Inorganic Chemistry, 59(2), pp. 984-995, DOI: 10.1021/acs.inorgchem.9b00974.
Article169 days ago