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DFT studies of intramolecular double proton transfer of 3,6-dihydro-3,6-diimino(siliane or pyridine)-2,5-diamineTahermansouri, Hasan; Farhan, LidaIJC-A Vol.55A(05) [May 2016]529-536
Synthesis of zinc porphyrins and effect of peripheral substituents on the coordination reactionWang, Shujun; Peng, Yuling; Zhang, Chenggen; Li, Yongbing; Liu, ChaoIJC-A Vol.55A(02) [February 2016]145-152
Study of the glycine amide and water dimer using density functional theoryGuo, YongfengIJC-A Vol.50A(07) [July 2011]959-969
Density functional theory calculations on Fe2S2 clusters: Effect of ligand environment on geometric/electronic structure and reduction potentialDey, AbhishekIJC-A Vol.50A(03-04) [March-April 2011]498-502
Density functional theory study on the interaction between guanine-cytosine base pair and formamideQin, Mei; Zhao, Gang; Du, Dong-mei; Ma, Ke-sheng; Zhou, Zheng-yuIJC-A Vol.49A(10) [October 2010]1332-1338
Density functional theory investigations of the catalytic mechanism of -carbonic anhydraseHakkim, V; Rajapandian, V; Subramanian, VIJC-A Vol.50A(03-04) [March-April 2011]503-510
Density functional theory and reduced density gradient investigations into HCN adsorption on the Co(100) and Co(110) surfacesZhao, Ying-Hu; Wang, Ying-Yong; Gao, Li; Song, HuiIJC-A Vol.54A(04) [April 2015]459-468
Na+ affinity of a series of substituted acetophenones in their low-lying excited triplet state: A DFT based computational studySenapati, U; De, D; De, B RIJC-A Vol.53A(12) [December 2014]1526-1530
Polarization, reactivity and quantum molecular capacitance: From electrostatics to density functional theoryDelarue, Patrice; Senet, PatrickIJC-A Vol.53A(08-09) [August-September 2014]1052-1057
On the nature of CH62+Jalife, Said; Grande-Aztatzi, Rafael; Morenoa, Diego; Fernández-Herrera, María A; Osorio, Edison; Pan, Sudip; Schleyer, Paul von Ragué; Martínez-Guajardo, Gerardo; Merino, GabrielIJC-A Vol.53A(08-09) [August-September 2014]992-995