Lv5
1220 积分 2023-09-15 加入
Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes
1个月前
已完结
Approaching the Complete Basis Set Limit for Spin-State Energetics of Mononuclear First-Row Transition Metal Complexes
2个月前
已完结
Improving the Accuracy in the Prediction of Transition-Metal Spin-State Energetics Using a Robust Variation-Based Approach: Density Functional Theory, CASPT2 and MC-PDFT Applied to the Case Study of Tris-Diimine Fe(II) Complexes
2个月前
已完结
High-quality quantum chemical data for spin state determination in transition-metal complexes
2个月前
已完结
Molecular magnetism in nanodomains of isoreticular MIL-88(Fe)-MOFs
3个月前
已完结
Charge Separation by Creating Band Bending in Metal–Organic Frameworks for Improved Photocatalytic Hydrogen Evolution
3个月前
已完结
Leveraging high-spin DFT features for prediction of spin state gaps in 3d transition metal complexes
3个月前
已完结
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study
3个月前
已完结
Optimizing the basis set extrapolation parameter for weak interaction energy calculations using density functional theory
3个月前
已关闭
CoRE MOF DB: a curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
3个月前
已完结
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