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Results: 1 to 20 of 97

1.

Calculations of pKa of superacids in 1,2-dichloroethane.

Trummal A, Rummel A, Lippmaa E, Koppel I, Koppel IA.

J Phys Chem A. 2011 Jun 23;115(24):6641-5. doi: 10.1021/jp202434p. Epub 2011 May 25.

PMID:
21612234
[PubMed]
2.

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.

Marenich AV, Cramer CJ, Truhlar DG.

J Phys Chem B. 2009 May 7;113(18):6378-96. doi: 10.1021/jp810292n.

PMID:
19366259
[PubMed]
3.

Accurate prediction of basicity in aqueous solution with COSMO-RS.

Eckert F, Klamt A.

J Comput Chem. 2006 Jan 15;27(1):11-9.

PMID:
16235262
[PubMed - indexed for MEDLINE]
4.

Prediction of acidity in acetonitrile solution with COSMO-RS.

Eckert F, Leito I, Kaljurand I, Kütt A, Klamt A, Diedenhofen M.

J Comput Chem. 2009 Apr 15;30(5):799-810. doi: 10.1002/jcc.21103.

PMID:
18727157
[PubMed - indexed for MEDLINE]
5.

First principles pKa calculations on carboxylic acids using the SMD solvation model: effect of thermodynamic cycle, model chemistry, and explicit solvent molecules.

Sutton CC, Franks GV, da Silva G.

J Phys Chem B. 2012 Oct 4;116(39):11999-2006. doi: 10.1021/jp305876r. Epub 2012 Sep 20.

PMID:
22920269
[PubMed]
6.

IEF-PCM calculations of absolute pKa for substituted phenols in dimethyl sulfoxide and acetonitrile solutions.

Trummal A, Rummel A, Lippmaa E, Burk P, Koppel IA.

J Phys Chem A. 2009 May 28;113(21):6206-12. doi: 10.1021/jp900750u.

PMID:
19413308
[PubMed]
7.

First-principles prediction of the pK(a)s of anti-inflammatory oxicams.

Ho J, Coote ML, Franco-Pérez M, Gómez-Balderas R.

J Phys Chem A. 2010 Nov 11;114(44):11992-2003. doi: 10.1021/jp107890p.

PMID:
20949907
[PubMed - indexed for MEDLINE]
8.

Dependence of pKa on solute cavity for diprotic and triprotic acids.

Lee TB, McKee ML.

Phys Chem Chem Phys. 2011 Jun 7;13(21):10258-69. doi: 10.1039/c1cp20161a. Epub 2011 Apr 28.

PMID:
21528149
[PubMed - indexed for MEDLINE]
10.

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods.

Liptak MD, Shields GC.

J Am Chem Soc. 2001 Aug 1;123(30):7314-9.

PMID:
11472159
[PubMed - indexed for MEDLINE]
12.

Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS).

Sinnecker S, Rajendran A, Klamt A, Diedenhofen M, Neese F.

J Phys Chem A. 2006 Feb 16;110(6):2235-45.

PMID:
16466261
[PubMed - indexed for MEDLINE]
13.

A reliable and efficient first principles-based method for predicting pK(a) values. 1. Methodology.

Zhang S, Baker J, Pulay P.

J Phys Chem A. 2010 Jan 14;114(1):425-31. doi: 10.1021/jp9067069.

PMID:
19961191
[PubMed - indexed for MEDLINE]
14.

Modeling temperature dependency of amine basicity using PCM and SM8T implicit solvation models.

Gupta M, da Silva EF, Svendsen HF.

J Phys Chem B. 2012 Feb 16;116(6):1865-75. doi: 10.1021/jp2116017. Epub 2012 Feb 2.

PMID:
22251398
[PubMed]
15.

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 5;110(39):11371-6.

PMID:
17004748
[PubMed - indexed for MEDLINE]
16.

Acidity of anilines: calculations vs experiment.

Lipping L, Kütt A, Kaupmees K, Koppel I, Burk P, Leito I, Koppel IA.

J Phys Chem A. 2011 Sep 22;115(37):10335-44. doi: 10.1021/jp204064q. Epub 2011 Aug 26.

PMID:
21830757
[PubMed - indexed for MEDLINE]
17.

Theoretical prediction of pKa values for methacrylic acid oligomers using combined quantum mechanical and continuum solvation methods.

Dong H, Du H, Qian X.

J Phys Chem A. 2008 Dec 11;112(49):12687-94. doi: 10.1021/jp807315p.

PMID:
19053563
[PubMed]
18.
19.

Improving the capture of CO2 by substituted monoethanolamines: electronic effects of fluorine and methyl substituents.

Gangarapu S, Marcelis AT, Zuilhof H.

Chemphyschem. 2012 Dec 7;13(17):3973-80. doi: 10.1002/cphc.201200471. Epub 2012 Sep 10.

PMID:
22965750
[PubMed]
20.

A reliable and efficient first principles-based method for predicting pK(a) values. 2. Organic acids.

Zhang S, Baker J, Pulay P.

J Phys Chem A. 2010 Jan 14;114(1):432-42. doi: 10.1021/jp9067087.

PMID:
20055519
[PubMed]

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