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机译:
Euskal Herriko Unibertsitatea UPV EHU, Kimika Fak, PK 1072, Donostia San Sebastian 20080, Euskadi, Spain;
bond order; density matrix functional calculations; natural orbitals;
机译:Accurate Prediction of Mössbauer Hyperfine Parameters in Bis-Axially Coordinated Iron(II) Phthalocyanines Using Density Functional Theory Calculations: A Story of a Single Orbital Revealed by Natural Bond Orbital Analysis
机译:Inclusion of thymol into cucurbiturils: density functional theory approach with dispersion correction and natural bond orbital analysis
机译:Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals
机译:无处不在的无线服务的基本权衡:QoE,Energy和Spectral Perspective
机译:Superatom–Superatom键合的证据来自Bond Energies
机译:modified shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity