Browsing by Author "Chandra, Asit K"
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- ItemAnomeric effects in the symmetrical and asymmetrical structures of triethylamine. Blue-shifts of the C-H stretching vibrations in complexed and protonated triethylamine(2010-08-19T11:17:49Z) Chandra, Asit K; Parveen, Salma; Zeegers-Huyskens, Therese
- ItemEffect of substituents on the P-H bond dissociation enthalpies of phenylphosphines and proton affinities of phenylphosphine anions: a DFT study(2011-02-18T06:38:11Z) Nam, Pham-Cam; Nguyen, Minh Tho; Chandra, Asit K
- ItemExploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM(2012-11-29) Mitra, Sivaprasad; Chandra, Asit K; Gashnga, Pynsakhiat Miki; Jenkins, Samantha; Kirk, Steven R
- ItemMethyl 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 study(2010-08-19T10:47:07Z) Nam, Pham-Cam; Nguyen, Minh Tho; Chandra, Asit K
- ItemQuantum chemical study of hydrogen abstraction of the ethynyl radical with hydrogen compounds (C2H+HX)(2011-02-23T05:41:46Z) Nguyen, Hue Minh Thi; Chandra, Asit K; Carl, Shaun A; Nguyen, Minh Tho
- ItemSynthesis, 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)2(2010-12-03T05:38:14Z) Basu Baul, Tushar S; Mizar, Archana; Chandra, Asit K; Song, Xueqing; Eng, George; Jirasko, Robert; Holcapek, Michal; Vos, Dick de; Linden, Anthony
- ItemTheoretical study of (CH....C)- hydroggen bonds in CH4-nXn (X=F, C1; n=0, 1, 2) systems complexed with their homoconjugate and heteroconjugate carbanions(2011-02-23T05:44:44Z) Chandra, Asit K; Zeegers-Huyskens, Therese
- ItemTheoretical study of (XYO...H...OXY)+ (X, Y=H, F, C1) systems. From the asymmetrical to the symmetrical (O...H...O)+ hydrogen bonds(2010-03-30T11:38:15Z) Chandra, Asit K; Zeegers-Huyskens, Therese
- ItemTheoretical study of the acidity and basicity of the cytosine tautomers and their 1:1 complexes with water(2010-08-10T16:36:24Z) Chandra, Asit K; Michalska, Danuta; Wysokinsky, Rafat; Zeegers-Huyskens, Therese
- ItemTheoretical study of the acidity and basicity of uric acid and its interaction with water(2010-08-17T08:24:33Z) Chandra, Asit K; Zeegers-Huyskens, Therese
- ItemTheoretical study of the gas-phase reactions of CHF2OCHF2 (HFE-134) with Cl atoms(2013-03-10) Devi, Kh Jogeshwari; Chandra, Asit K
- ItemUse of DFT-based reactivity descriptors for rationalizing radical reactions: a critical analysis(2010-03-30T11:42:55Z) Nguyen, Hue Minh Thi; Peeters, Jozef; Nguyen, Minh Tho; Chandra, Asit K