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Items: 1 to 20 of 170

1.

Thermochemistry of uracils. Experimental and computational enthalpies of formation of 5,6-dimethyl-, 1,3,5-trimethyl-, and 1,3,5,6-tetramethyluracils.

Notario R, Emel'yanenko VN, Roux MV, Ros F, Verevkin SP, Chickos JS, Liebman JF.

J Phys Chem A. 2013 Jan 10;117(1):244-51. doi: 10.1021/jp311057h. Epub 2012 Dec 20.

PMID:
23215007
2.

Experimental and computational thermochemical study of barbituric acids: structure-energy relationship in 1,3-dimethylbarbituric acid.

Roux MV, Notario R, Foces-Foces C, Temprado M, Ros F, Emel'yanenko VN, Verevkin SP.

J Phys Chem A. 2011 Apr 14;115(14):3167-73. doi: 10.1021/jp200562m. Epub 2011 Mar 23.

PMID:
21428413
3.

Experimental and computational thermochemical study of 2-thiobarbituric acid: structure-energy relationship.

Roux MV, Notario R, Zaitsau DH, Emel'yanenko VN, Verevkin SP.

J Phys Chem A. 2012 May 10;116(18):4639-45. doi: 10.1021/jp302143p. Epub 2012 Apr 27.

PMID:
22506924
4.

Experimental and computational thermochemical study of α-alanine (DL) and β-alanine.

da Silva MA, da Silva Md, Santos AF, Roux MV, Foces-Foces C, Notario R, Guzmán-Mejía R, Juaristi E.

J Phys Chem B. 2010 Dec 16;114(49):16471-80. doi: 10.1021/jp106824e. Epub 2010 Nov 19.

PMID:
21087063
5.

Experimental and computational thermochemical study and solid-phase structure of 5,5-dimethylbarbituric acid.

Roux MV, Notario R, Foces-Foces C, Temprado M, Ros F, Emel'yanenko VN, Verevkin SP.

J Phys Chem A. 2010 Mar 18;114(10):3583-90. doi: 10.1021/jp910778j.

PMID:
20180529
6.

Experimental and computational thermochemical study of sulfur-containing amino acids: L-cysteine, L-cystine, and L-cysteine-derived radicals. S-S, S-H, and C-S bond dissociation enthalpies.

Roux MV, Foces-Foces C, Notario R, da Silva MA, da Silva Md, Santos AF, Juaristi E.

J Phys Chem B. 2010 Aug 19;114(32):10530-40.

PMID:
20734495
7.

Diaminobenzenes: an experimental and computational study.

Santos AF, Ribeiro da Silva MA.

J Phys Chem B. 2011 May 5;115(17):4939-48. doi: 10.1021/jp200670s. Epub 2011 Apr 8.

PMID:
21476524
8.

A combined experimental and computational thermodynamic study of difluoronitrobenzene isomers.

Ribeiro da Silva MA, Monte MJ, Lobo Ferreira AI, Oliveira JA, Cimas Á.

J Phys Chem B. 2010 Oct 14;114(40):12914-25. doi: 10.1021/jp1058885.

PMID:
20860353
9.

Experimental and computational study on the molecular energetics of 2-pyrrolecarboxylic acid and 1-methyl-2-pyrrolecarboxylic acid.

Santos AF, Ribeiro da Silva MA.

J Phys Chem A. 2009 Sep 3;113(35):9741-50. doi: 10.1021/jp905375h.

PMID:
19670901
10.

Calorimetric and computational study of indanones.

Matos MA, Miranda MS, Monte MJ, Santos LM, Morais VM, Chickos JS, Umnahanant P, Liebman JF.

J Phys Chem A. 2007 Nov 1;111(43):11153-9. Epub 2007 Oct 11.

PMID:
17929782
11.

Structure-energy relationship in barbituric acid: a calorimetric, computational, and crystallographic study.

Roux MV, Temprado M, Notario R, Foces-Foces C, Emel'yanenko VN, Verevkin SP.

J Phys Chem A. 2008 Aug 14;112(32):7455-65. doi: 10.1021/jp803370u. Epub 2008 Jul 23.

PMID:
18646743
12.

Thermochemistry of bithiophenes and thienyl radicals. A calorimetric and computational study.

Ribeiro da Silva MA, Santos AF, Gomes JR, Roux MV, Temprado M, Jiménez P, Notario R.

J Phys Chem A. 2009 Oct 15;113(41):11042-50. doi: 10.1021/jp905531c.

PMID:
19772333
13.

A combined experimental and computational thermodynamic study of the isomers of pyrrolecarboxaldehyde and 1-methyl- pyrrolecarboxaldehyde.

Santos AF, da Silva MA.

J Phys Chem B. 2011 Nov 3;115(43):12549-57. doi: 10.1021/jp2068057. Epub 2011 Oct 7.

PMID:
21888319
14.

Energetics of coumarin and chromone.

Matos MA, Sousa CC, Miranda MS, Morais VM, Liebman JF.

J Phys Chem B. 2009 Aug 13;113(32):11216-21. doi: 10.1021/jp9026942.

PMID:
19618949
15.

Experimental and computational study of the thermochemistry of the fluoromethylaniline isomers.

Ribeiro da Silva MA, Ferreira AI, Gomes JR.

J Phys Chem B. 2007 Jun 14;111(23):6444-51. Epub 2007 May 23.

PMID:
17518494
16.

Combined experimental and computational study of the thermochemistry of the fluoroaniline isomers.

Ribeiro da Silva MA, Ferreira AI, Gomes JR.

J Phys Chem B. 2007 Mar 1;111(8):2052-61. Epub 2007 Feb 6.

PMID:
17279791
17.

A calorimetric and computational study of aminomethoxybenzoic acids.

Almeida AR, Matos MA, Morais VM, Monte MJ.

J Phys Chem B. 2010 Sep 9;114(35):11570-5. doi: 10.1021/jp106006a.

PMID:
20718458
18.

Experimental and computational thermodynamic study of three monofluoronitrobenzene isomers.

Ribeiro da Silva MA, Monte MJ, Lobo Ferreira AI, Oliveira JA, Cimas A.

J Phys Chem B. 2010 Jun 17;114(23):7909-19. doi: 10.1021/jp102024y.

PMID:
20499892
19.

Energetics and molecular structure of 2,5-dimethyl-1-phenylpyrrole and 2,5-dimethyl-1-(4-nitrophenyl)pyrrole.

da Silva MA, Santos AF.

J Phys Chem B. 2010 Dec 16;114(49):16214-22. doi: 10.1021/jp107018b. Epub 2010 Oct 15.

PMID:
20949955
20.

2- and 3-acetylpyrroles: a combined calorimetric and computational study.

Santos AF, Gomes JR, da Silva MA.

J Phys Chem A. 2009 Apr 16;113(15):3630-8. doi: 10.1021/jp810407m.

PMID:
19320446

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