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Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes Adèle D. LaurentAymeric BlondelDenis Jacquemin Regular Article 20 May 2015 Article: 76
Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide Li WangPing LiJinglai Zhang Regular Article 20 May 2015 Article: 75
Unconventional bond functions for quantum chemical calculations Dávid MesterJózsef CsontosMihály Kállay Regular Article 15 May 2015 Article: 74
Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process Mario Saavedra-TorresPablo JaqueJuan C. Santos Regular Article 14 May 2015 Article: 73
Optoelectronic property analysis of MCrO4 (M = Ba, Sr) with a response to visible light irradiation C. Tablero Regular Article 12 May 2015 Article: 72