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Results 1-10 of 12 (Search time: 0.001 seconds).
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Issue DateTitleAuthor(s)
30-Mar-2010Use of DFT-based reactivity descriptors for rationalizing radical reactions: a critical analysisNguyen, Hue Minh Thi; Peeters, Jozef; Nguyen, Minh Tho; Chandra, Asit K
17-Aug-2010Theoretical study of the acidity and basicity of uric acid and its interaction with waterChandra, Asit K; Zeegers-Huyskens, Therese
19-Aug-2010Methyl and phenyl substitution effects on the proton affinities of hydrides of first and second row elements and substituent effects on theproton affinities of ring carbons in benzene: a DFT studyNam, Pham-Cam; Nguyen, Minh Tho; Chandra, Asit K
10-Aug-2010Theoretical study of the acidity and basicity of the cytosine tautomers and their 1:1 complexes with waterChandra, Asit K; Michalska, Danuta; Wysokinsky, Rafat; Zeegers-Huyskens, Therese
19-Aug-2010Anomeric effects in the symmetrical and asymmetrical structures of triethylamine. Blue-shifts of the C-H stretching vibrations in complexed and protonated triethylamineChandra, Asit K; Parveen, Salma; Zeegers-Huyskens, Therese
23-Feb-2011Theoretical study of (CH....C)- hydroggen bonds in CH4-nXn (X=F, C1; n=0, 1, 2) systems complexed with their homoconjugate and heteroconjugate carbanionsChandra, Asit K; Zeegers-Huyskens, Therese
23-Feb-2011Quantum chemical study of hydrogen abstraction of the ethynyl radical with hydrogen compounds (C2H+HX)Nguyen, Hue Minh Thi; Chandra, Asit K; Carl, Shaun A; Nguyen, Minh Tho
18-Feb-2011Effect of substituents on the P-H bond dissociation enthalpies of phenylphosphines and proton affinities of phenylphosphine anions: a DFT studyNam, Pham-Cam; Nguyen, Minh Tho; Chandra, Asit K
3-Dec-2010Synthesis, crystal structures, cytotoxicity and qualitative structure-activity relationship (QSAR) of cis-bis{5-[(E)-2-(aryl)-1-diazenyl]quinolinolato} di-n-butyltin(IV) complexes, nBu2Sn(L)2Basu Baul, Tushar S; Mizar, Archana; Chandra, Asit K; Song, Xueqing; Eng, George; Jirasko, Robert; Holcapek, Michal; Vos, Dick de; Linden, Anthony
30-Mar-2010Theoretical study of (XYO...H...OXY)+ (X, Y=H, F, C1) systems. From the asymmetrical to the symmetrical (O...H...O)+ hydrogen bondsChandra, Asit K; Zeegers-Huyskens, Therese