335 related articles for article (PubMed ID: 17929785)
1. A density functional theory study on pelargonidin.
Estévez L; Mosquera RA
J Phys Chem A; 2007 Nov; 111(43):11100-9. PubMed ID: 17929785
[TBL] [Abstract][Full Text] [Related]
2. Molecular structure and antioxidant properties of delphinidin.
Estévez L; Mosquera RA
J Phys Chem A; 2008 Oct; 112(42):10614-23. PubMed ID: 18821739
[TBL] [Abstract][Full Text] [Related]
3. Conformational and substitution effects on the electron distribution in a series of anthocyanidins.
Estévez L; Mosquera RA
J Phys Chem A; 2009 Sep; 113(36):9908-19. PubMed ID: 19685919
[TBL] [Abstract][Full Text] [Related]
4. Microsolvation of thiosulfuric acid and its tautomeric anions [HSSO(3)](-) and [SSO(2)(OH)](-) studied by B3LYP-PCM and G3X(MP2) calculations.
Steudel R; Steudel Y
J Phys Chem A; 2009 Sep; 113(36):9920-33. PubMed ID: 19685866
[TBL] [Abstract][Full Text] [Related]
5. DFT studies of the disaccharide, alpha-maltose: relaxed isopotential maps.
Schnupf U; Willett JL; Bosma WB; Momany FA
Carbohydr Res; 2007 Nov; 342(15):2270-85. PubMed ID: 17669381
[TBL] [Abstract][Full Text] [Related]
6. Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
Shukla MK; Leszczynski J
J Phys Chem A; 2005 Sep; 109(34):7775-80. PubMed ID: 16834154
[TBL] [Abstract][Full Text] [Related]
7. Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
Podolyan Y; Gorb L; Leszczynski J
J Phys Chem A; 2005 Nov; 109(45):10445-50. PubMed ID: 16833342
[TBL] [Abstract][Full Text] [Related]
8. Conformational properties of penicillins: quantum chemical calculations and molecular dynamics simulations of benzylpenicillin.
Díaz N; Suárez D; Sordo TL
J Comput Chem; 2003 Nov; 24(15):1864-73. PubMed ID: 14515369
[TBL] [Abstract][Full Text] [Related]
9. On the unusual stability of valence anions of thymine based on very rare tautomers: A computational study.
Mazurkiewicz K; Bachorz RA; Gutowski M; Rak J
J Phys Chem B; 2006 Dec; 110(48):24696-707. PubMed ID: 17134233
[TBL] [Abstract][Full Text] [Related]
10. PCM study of the solvent and substituent effects on the conformers, intramolecular hydrogen bonds and bond dissociation enthalpies of 2-substituted phenols.
Lithoxoidou AT; Bakalbassis EG
J Phys Chem A; 2005 Jan; 109(2):366-77. PubMed ID: 16833355
[TBL] [Abstract][Full Text] [Related]
11. Computational studies on conformation, electron density distributions, and antioxidant properties of anthocyanidins.
Mosquera RA; Estévez L; Bugarín MG
Methods Mol Biol; 2015; 1208():257-76. PubMed ID: 25323513
[TBL] [Abstract][Full Text] [Related]
12. Molecular structure, conformation, and potential to internal rotation of 2,6- and 3,5-difluoronitrobenzene studied by gas-phase electron diffraction and quantum chemical calculations.
Dorofeeva OV; Ferenets AV; Karasev NM; Vilkov LV; Oberhammer H
J Phys Chem A; 2008 Jun; 112(22):5002-9. PubMed ID: 18461918
[TBL] [Abstract][Full Text] [Related]
13. Reaction mechanism and tautomeric equilibrium of 2-mercaptopyrimidine in the gas phase and in aqueous solution: a combined Monte Carlo and quantum mechanics study.
Lima MC; Coutinho K; Canuto S; Rocha WR
J Phys Chem A; 2006 Jun; 110(22):7253-61. PubMed ID: 16737277
[TBL] [Abstract][Full Text] [Related]
14. An ab initio theoretical study of electronic structure and properties of 2'-deoxyguanosine in gas phase and aqueous media.
Mishra SK; Mishra PC
J Comput Chem; 2002 Apr; 23(5):530-40. PubMed ID: 11948579
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Tautomerism of the natural thymidine nucleoside and the antiviral analogue D4T. Structure and influence of an aqueous environment using MP2 and DFT methods.
Alcolea Palafox M; Iza N
Phys Chem Chem Phys; 2010 Jan; 12(4):881-93. PubMed ID: 20066373
[TBL] [Abstract][Full Text] [Related]
17. Conformation effects on the electronic structures of beta-alanine.
Tian SX
J Phys Chem A; 2006 Mar; 110(11):3961-6. PubMed ID: 16539418
[TBL] [Abstract][Full Text] [Related]
18. Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.
Jiménez V; Alderete JB
J Phys Chem A; 2008 Jan; 112(4):678-85. PubMed ID: 18177023
[TBL] [Abstract][Full Text] [Related]
19. Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.
Kumar PP; Kalinichev AG; Kirkpatrick RJ
J Chem Phys; 2007 May; 126(20):204315. PubMed ID: 17552770
[TBL] [Abstract][Full Text] [Related]
20. Solvent-modulated ground-state rotamerism and tautomerism and excited-state proton-transfer processes in o-hydroxynaphthylbenzimidazoles.
Brenlla A; Rodríguez-Prieto F; Mosquera M; Ríos MA; Ríos Rodríguez MC
J Phys Chem A; 2009 Jan; 113(1):56-67. PubMed ID: 19072628
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
