130 related articles for article (PubMed ID: 16774206)
1. Mechanism of formation of biocidal imidazolidin-4-one derivatives: an Ab initio density-functional theory study.
Akdag A; McKee ML; Worley SD
J Phys Chem A; 2006 Jun; 110(24):7621-7. PubMed ID: 16774206
[TBL] [Abstract][Full Text] [Related]
2. The Stabilities of N-Cl Bonds in Biocidal Materials.
Akdag A; Okur S; McKee ML; Worley SD
J Chem Theory Comput; 2006 May; 2(3):879-84. PubMed ID: 26626695
[TBL] [Abstract][Full Text] [Related]
3. Theoretical elucidation of kinetic and thermodynamic control of radical addition regioselectivity.
Leach AG; Wang R; Wohlhieter GE; Khan SI; Jung ME; Houk KN
J Am Chem Soc; 2003 Apr; 125(14):4271-8. PubMed ID: 12670249
[TBL] [Abstract][Full Text] [Related]
4. Computational thermochemistry of six ureas, imidazolidin-2-one, N,N'-trimethyleneurea, benzimidazolinone, parabanic acid, barbital (5,5'-diethylbarbituric acid), and 3,4,4'-trichlorocarbanilide, with an extension to related compounds.
Dávalos JZ; Ribeiro da Silva Md; Ribeiro da Silva MA; Freitas VL; Jiménez P; Roux MV; Cabildo P; Claramunt RM; Elguero J
J Phys Chem A; 2010 Sep; 114(34):9237-45. PubMed ID: 20681553
[TBL] [Abstract][Full Text] [Related]
5. Regioselectivity in lithiation of 1-methylpyrazole: experimental, density functional theory and multinuclear NMR study.
Balle T; Begtrup M; Jaroszewski JW; Liljefors T; Norrby PO
Org Biomol Chem; 2006 Apr; 4(7):1261-7. PubMed ID: 16557314
[TBL] [Abstract][Full Text] [Related]
6. Evidence for spin diffusion in a H,H-NOESY study of imidazolium tetrafluoroborate ionic liquids.
Heimer NE; Del Sesto RE; Carper WR
Magn Reson Chem; 2004 Jan; 42(1):71-5. PubMed ID: 14745820
[TBL] [Abstract][Full Text] [Related]
7. Molecular structure, vibrational and chemical shift assignments of 8-hydroxy-1-methylquinolinium iodide hydrate by density functional theory (DFT) and ab initio Hartree-Fock (HF) calculations.
Atalay Y; Avci D; Başoğlu A
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(3):760-5. PubMed ID: 18358768
[TBL] [Abstract][Full Text] [Related]
8. Solution phase, solid state, and theoretical investigations on the MacMillan imidazolidinone.
Brazier JB; Evans G; Gibbs TJ; Coles SJ; Hursthouse MB; Platts JA; Tomkinson NC
Org Lett; 2009 Jan; 11(1):133-6. PubMed ID: 19061422
[TBL] [Abstract][Full Text] [Related]
9. Kinetics, mechanism, and thermochemistry of the gas-phase reaction of atomic chlorine with pyridine.
Zhao Z; Huskey DT; Olsen KJ; Nicovich JM; McKee ML; Wine PH
Phys Chem Chem Phys; 2007 Aug; 9(31):4383-94. PubMed ID: 17687485
[TBL] [Abstract][Full Text] [Related]
10. Theoretical studies on the thermodynamics and kinetics of the N-glycosidic bond cleavage in deoxythymidine glycol.
Chen ZQ; Zhang CH; Xue Y
J Phys Chem B; 2009 Jul; 113(30):10409-20. PubMed ID: 19719287
[TBL] [Abstract][Full Text] [Related]
11. Vibrational spectra and assignments using ab initio and density functional theory analysis on the structure of biotin.
Emami M; Teimouri A; Chermahini AN
Spectrochim Acta A Mol Biomol Spectrosc; 2008 Dec; 71(4):1516-24. PubMed ID: 18586555
[TBL] [Abstract][Full Text] [Related]
12. Theoretical study of the acid-promoted hydrolysis of oxazolin-5-one: a microhydration model.
Zeng Y; Xue Y; Yan G
J Phys Chem B; 2008 Aug; 112(34):10659-67. PubMed ID: 18680333
[TBL] [Abstract][Full Text] [Related]
13. Hartree-Fock, Møller-Plesset calculations and dynamic NMR study of 3,3-dimethoxy-1-(imidazolidin-2-ylidene)propan-2-one.
Hassanzadeh A; Loghmani-Khouzani H; Sadeghi MM; Ghorbani MH
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Dec; 68(5):1236-43. PubMed ID: 17336140
[TBL] [Abstract][Full Text] [Related]
14. Proton affinity of proline and modified prolines using the kinetic method: role of the conformation investigated by ab initio calculations.
Mezzache S; Afonso C; Pepe C; Karoyan P; Fournier F; Tabet JC
Rapid Commun Mass Spectrom; 2003; 17(14):1626-32. PubMed ID: 12845589
[TBL] [Abstract][Full Text] [Related]
15. Structural elucidation of nitro-substituted five-membered aromatic heterocycles utilizing GIAO DFT calculations.
Katritzky AR; Akhmedov NG; Doskocz J; Hall CD; Akhmedova RG; Majumder S
Magn Reson Chem; 2007 Jan; 45(1):5-23. PubMed ID: 17042032
[TBL] [Abstract][Full Text] [Related]
16. NMR spectroscopic, mass spectroscopic, X-ray crystallographic, and theoretical studies of molecular mechanics of natural products: farformolide B and sesamin.
Hsieh TJ; Lu LH; Su CC
Biophys Chem; 2005 Apr; 114(1):13-20. PubMed ID: 15792856
[TBL] [Abstract][Full Text] [Related]
17. Matrix-isolation study and ab initio calculations of the structure and spectra of hydroxyacetone.
Sharma A; Reva I; Fausto R
J Phys Chem A; 2008 Jul; 112(26):5935-46. PubMed ID: 18537231
[TBL] [Abstract][Full Text] [Related]
18. Zr(IV)-monosubstituted Keggin-type dimeric polyoxometalates: synthesis, characterization, catalysis of H2O2-based oxidations, and theoretical study.
Kholdeeva OA; Maksimov GM; Maksimovskaya RI; Vanina MP; Trubitsina TA; Naumov DY; Kolesov BA; Antonova NS; Carbó JJ; Poblet JM
Inorg Chem; 2006 Sep; 45(18):7224-34. PubMed ID: 16933923
[TBL] [Abstract][Full Text] [Related]
19. Ab initio procedure for aqueous-phase pKa calculation: the acidity of nitrous acid.
da Silva G; Kennedy EM; Dlugogorski BZ
J Phys Chem A; 2006 Oct; 110(39):11371-6. PubMed ID: 17004748
[TBL] [Abstract][Full Text] [Related]
20. Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 2-(4-fluorobenzylideneamino)-3-mercaptopropanoic acid.
Ye Y; Ruan M; Song Y; Li YY; Xie W
Spectrochim Acta A Mol Biomol Spectrosc; 2007 Sep; 68(1):85-93. PubMed ID: 17267274
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
