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Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials
2个月前
已完结
Ab initio calculations of intermolecular potentials
2个月前
已关闭
Oxidative Stability and Initial Decomposition Reactions of Carbonate, Sulfone, and Alkyl Phosphate-Based Electrolytes
2个月前
已完结
Multiwfn: a multifunctional wavefunction analyzer
2个月前
已完结
A Thermodynamic Cycle‐Based Electrochemical Windows Database of 308 Electrolyte Solvents for Rechargeable Batteries
2个月前
已完结
Accurate redox potentials for solvents in Li‐metal batteries and assessment of density functionals
2个月前
已完结
Semiempirical hybrid density functional with perturbative second-order correlation
2个月前
已完结
Effect of the damping function in dispersion corrected density functional theory
2个月前
已完结
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
2个月前
已完结
The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets
2个月前
已完结
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