期刊信息

国际刊号:

0008-4042

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序号 标题 作者 起始页 操作
1 Structural analysis of phosphatidyl choline lipids and glycerol precursors Goursot, Annick, Mineva... 1,261
2 Exact exchange-correlation potentials in spin-density functional theory and their discontinuities at unit electron number Perdew, John P., Sagvolden... 1,268
3 A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine-phosphinite ligands Donald, Steven M.A., Vidal-Ferran... 1,273
4 Aromaticity in pericondensed cyclopenta-fused polycyclic aromatic hydrocarbons determined by density functional theory nucleus-independent chemical shifts and the Y-rule — Implications in oil asphaltene stability Ruiz-Morales, Yosadara 1,280
5 Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules Miró, Pere, Poblet... 1,296
6 Kohn-Sham DFT and ligand-field theory — Is there a synergy? Schäffer, Claus E., Bendix... 1,302
7 Comprehensive study of some well-known molecular numerical integration methods El-Sherbiny, Aisha, Poirier... 1,313
8 Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations Senn, Hans M., Kästner... 1,322
9 NMR line shapes from AB spin systems in solids — The role of antisymmetric spin-spin coupling Harris, Kristopher J., Bryce... 1,338
10 Jones and magnetoelectric birefringence of pure substances — A computational study Rizzo, Antonio, Shcherbin... 1,352