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机译:瞬态密度泛函扰动理论的简单预处理
LPMCN, Université Claude Bernard Lyon i and CNRS, 69622 Villeurbanne, France;
机译:Rearrangement of aniline(H2O)n(n = 0-12)clusters upon photoionization and their excited state properties:Density functional theory and time-dependent density functional theory study
机译:Density functional theory and time-dependent density functional theory studies on optoelectronic properties of fused heterocycles with cyclooctatetraene
机译:Synthesis, structure, and spectroscopic properties of chiral oxorhenium(V) complexes incorporating polydentate ligands derived from L-amino acids: A density functional theory/time-dependent density functional theory investigation
机译:Theoretical studies of ground and excited electronic states in a series of heteroleptic iridium complexes using density functional theory