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A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn
2个月前
已完结
Realization of Conceptual Density Functional Theory and Information‐Theoretic Approach in Multiwfn Program
2个月前
已完结
Efficient evaluation of electrostatic potential with computerized optimized code
2个月前
已完结
Multiwfn: a multifunctional wavefunction analyzer
2个月前
已完结
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
2个月前
已完结
A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity
2个月前
已关闭
Extension and evaluation of the D4 London-dispersion model for periodic systems
2个月前
已完结
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
2个月前
已完结
Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory
2个月前
已完结
Molecular Electrostatic Potentials: Significance and Applications
2个月前
已完结
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