-
2
-
-
0003569330
-
-
Chapman and Hall, New York, NY
-
D.D. Perrin, B. Dempsey and E.P. Serjeant, pKa Prediction for Organic Acids and Bases, Chapman and Hall, New York, NY (1981).
-
(1981)
pKa Prediction for Organic Acids and Bases
-
-
Perrin, D.D.1
Dempsey, B.2
Serjeant, E.P.3
-
5
-
-
0001061628
-
Estimation of chemical reactivity parameters and physical properties of organic molecules using SPARC
-
Elsevier, New York, NY
-
S.H. Hilal, L.A. Carreira and S.W. Karickhoff, Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules using SPARC. In Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry Vol. 1 p. 291-353. Elsevier, New York, NY, (1994).
-
(1994)
Quantitative Treatments of Solute/Solvent Interactions: Theoretical and Computational Chemistry
, vol.1
, pp. 291-353
-
-
Hilal, S.H.1
Carreira, L.A.2
Karickhoff, S.W.3
-
6
-
-
0026590304
-
An extended version of a novel method for the estimation of partition coefficients
-
N. Bodor and M.J. Huang, An Extended Version of a Novel Method for the Estimation of Partition Coefficients, J. Pharm Sci. 81, 272-281 (1992).
-
(1992)
J. Pharm Sci.
, vol.81
, pp. 272-281
-
-
Bodor, N.1
Huang, M.J.2
-
7
-
-
0024656378
-
A new method for the estimation of partition coefficients
-
N. Bodor, Z. Gabanyi and C.K. Wong, A New Method for the Estimation of Partition Coefficients, J. Am. Chem. Soc. 111, 3783-3786 (1989).
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 3783-3786
-
-
Bodor, N.1
Gabanyi, Z.2
Wong, C.K.3
-
9
-
-
36549094943
-
Gaussian-1 theory: A general procedure for prediction of molecular energies
-
J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, and L.A. Curtis, Gaussian-1 Theory: A General Procedure for Prediction of Molecular Energies, J. Chem. Phys. 90, 5622-5630 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622-5630
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtis, L.A.5
-
10
-
-
84962440579
-
Incorporating solvation effects into density functional theory: Calculation of absolute acidities
-
W.H. Richardson, C. Peng, D. Bashford, L. Noodleman and D.A. Case, Incorporating Solvation Effects Into Density Functional Theory: Calculation Of Absolute Acidities, Int. J. Quantum Chem. 61, 207-217 (1997).
-
(1997)
Int. J. Quantum Chem.
, vol.61
, pp. 207-217
-
-
Richardson, W.H.1
Peng, C.2
Bashford, D.3
Noodleman, L.4
Case, D.A.5
-
11
-
-
0024841682
-
Quantum-mechanically calculated properties for the development of quantitative structure-activity relationships (QSAR's). Pka values of phenols and aromatic and aliphatic carboxylic acids
-
C. Gruber and V. Bub, Quantum-Mechanically Calculated Properties For the Development of Quantitative structure-Activity Relationships (QSAR's). Pka Values of Phenols and Aromatic And Aliphatic Carboxylic Acids, Chemosphere, 19, 1595-1609 (1989).
-
(1989)
Chemosphere
, vol.19
, pp. 1595-1609
-
-
Gruber, C.1
Bub, V.2
-
12
-
-
0003266978
-
Ionization constants of organic acids in aqueous solution
-
Pergamon Press, New York, NY
-
E.P. Sergeant and B. Dempsey, Ionization Constants of Organic Acids in Aqueous Solution, IUPAC Chemical Database Series No. 23. Pergamon Press, New York, NY (1982).
-
(1982)
IUPAC Chemical Database Series No. 23
, vol.23
-
-
Sergeant, E.P.1
Dempsey, B.2
-
13
-
-
33845373690
-
Evaluation of AMI proton affinities and dependent enthalpies
-
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, Evaluation of AMI Proton Affinities and Dependent Enthalpies, J. Am. Chem. Soc. 108, 8075-8085 (1986).
-
(1986)
J. Am. Chem. Soc.
, vol.108
, pp. 8075-8085
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
14
-
-
84961980743
-
A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradients
-
A. Klamt and G. Schuurmann, A New Approach to Dielectric Screening in Solvents With Explicit Expressions for the Screening Energy and its Gradients, J. Chem. Soc. Perkin Trans. 2, 799-805 (1993).
-
(1993)
J. Chem. Soc. Perkin Trans. 2
, pp. 799-805
-
-
Klamt, A.1
Schuurmann, G.2
-
15
-
-
0029248338
-
Class IV charge models: A new semi-empirical approach in quantum chemistry
-
J.W. Storer, D.J. Giesen, C.J. Cramer and D.G. Truhlar, Class IV Charge Models: A New Semi-Empirical Approach in Quantum Chemistry, Comp-Aided Mol. Des. 9, 87-110 (1995).
-
(1995)
Comp-aided Mol. Des.
, vol.9
, pp. 87-110
-
-
Storer, J.W.1
Giesen, D.J.2
Cramer, C.J.3
Truhlar, D.G.4
-
16
-
-
0027265164
-
Estimation of gas-phase hydroxyl radical rate constants of organic compounds from molecular orbital theory calculations
-
A. Klamt, Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Organic Compounds From Molecular Orbital theory Calculations, Chemosphere 26, 1273-1289 (1993).
-
(1993)
Chemosphere
, vol.26
, pp. 1273-1289
-
-
Klamt, A.1
-
17
-
-
0030029591
-
Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital theory calculations
-
A Klamt, Estimation of Gas-Phase Hydroxyl Radical Rate Constants of Oxygenated Compounds Based on Molecular Orbital Theory Calculations Chemosphere 32, 717-726 (1996).
-
(1996)
Chemosphere
, vol.32
, pp. 717-726
-
-
Klamt, A.1
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