2014年第43卷14期
共15篇1. Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis. 4922-39页
作者:Francesc,Viñes; José R B,Gomes; Francesc,Illas
2. Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process. 4940-52页
作者:András,Stirling; Nisanth N,Nair; Agustí,Lledós; Gregori,Ujaque
3. Chemical applications carried out by local pair natural orbital based coupled-cluster methods. 5032-41页
4. A tutorial for understanding chemical reactivity through the valence bond approach. 4968-88页
作者:Dandamudi,Usharani; Wenzhen,Lai; Chunsen,Li; Hui,Chen; David,Danovich; Sason,Shaik
5. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes. 5089-105页
作者:Marc,Garcia-Borràs; Sílvia,Osuna; Josep M,Luis; Marcel,Swart; Miquel,Solà
6. The activation strain model and molecular orbital theory: understanding and designing chemical reactions. 4953-67页
作者:Israel,Fernández; F Matthias,Bickelhaupt
7. Conceptual DFT: chemistry from the linear response function. 4989-5008页
作者:Paul,Geerlings; Stijn,Fias; Zino,Boisdenghien; Frank,De Proft
9. Quantum-chemical insights into mixed-valence systems: within and beyond the Robin-Day scheme. 5067-88页
11. New bonding modes of carbon and heavier group 14 atoms Si-Pb. 5106-39页
作者:Gernot,Frenking; Ralf,Tonner; Susanne,Klein; Nozomi,Takagi; Takayazu,Shimizu; Andreas,Krapp; Krishna K,Pandey; Pattiyil,Parameswaran
12. Versatile reactivity of Pd-catalysts: mechanistic features of the mono-N-protected amino acid ligand and cesium-halide base in Pd-catalyzed C-H bond functionalization. 5009-31页
作者:Djamaladdin G,Musaev; Travis M,Figg; Alexey L,Kaledin