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A theoretical study for spin-dependent hydrogen abstraction by non-heme FeIVO complexes based on DFT potential energy surfaces Sumin ParkBinh Khanh MaiYongho Kim Research 24 October 2023 Article: 117
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Experimental spectroscopic and molecular docking investigations of the anticancer drugs aprepitant and capecitabine P. Venkata Ramana Research 14 October 2023 Article: 114
Structures, stabilities and electronic properties of nitrogen dioxide adsorbed and embedded boron nitride clusters with different diameters Zhi LiJia-cong LiZhen Zhao Research 14 October 2023 Article: 113
Adsorption studies of air pollutants on α-SbP with density functional theory Dong LiXiaolei LiYanke Wen Correspondence 10 October 2023 Article: 112
DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine Nabila BenabilaHafida MerouaniHenry Chermette Research 09 October 2023 Article: 111
Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid Michele GuerriniJannis KrumlandCaterina Cocchi Research Open access 06 October 2023 Article: 110
Uncovering the effects of different substituents on excited state hydrogen-bonding interaction and fluorescent behavior in BTN system: a TD-DFT insight Zhengyi ZhangHua Fang Research 04 October 2023 Article: 109
Spectroscopy from quantum dynamics: a mixed wave function/analytical line shape functions approach Francesco MontorsiDaniel ArandaFrancesco Segatta Research Open access 03 October 2023 Article: 108
