Zobrazeno 1 - 10
of 32
pro vyhledávání: '"J. A. MARTINHO SIMOES"'
Publikováno v:
The Journal of Chemical Physics. 119:7344-7355
The hydration of the hydroxyl OH radical has been investigated by microsolvation modeling and statistical mechanics Monte Carlo simulations. The microsolvation approach was based on density functional theory (DFT) calculations for OH–(H2O)1–6 and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e4a736caf4aa5fd4f9256307e2d7d332
https://doi.org/10.1063/1.1605939
https://doi.org/10.1063/1.1605939
Autor:
Sylvio Canuto, R. M. Borges dos Santos, Rita C. Guedes, C F Correia, B. J. Costa Cabral, Kaline Coutinho, J. A. Martinho Simoes
Publikováno v:
The Journal of Physical Chemistry A. 107:9197-9207
Monte Carlo statistical mechanics simulations, density-functional theory calculations, time-resolved photoacoustic calorimetry, and isoperibol reaction-solution calorimetry experiments were carried out to investigate the solvation enthalpies and solv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9dd0e04816d756066d93064706fdee7
https://doi.org/10.1021/jp035912c
https://doi.org/10.1021/jp035912c
Publikováno v:
The Journal of Physical Chemistry A. 104:6062-6068
Structural, vibrational, and thermochemical properties of phenol−(H2O)1-6 and phenoxy radical−(H2O)1-4 complexes were calculated by using density functional theory. The insertion of a phenol molecu...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::28d8cdd37ec315d105c5583ce57600d8
https://doi.org/10.1021/jp0000580
https://doi.org/10.1021/jp0000580
Publikováno v:
Pure and Applied Chemistry. 71:1249-1256
The available experimental data on O-H bond dissociation enthalpies in phenolic compounds indicate that the ring substituent effects on the thermodynamic stability of that bond can be predicted by using a group additivity method. However, the reliabi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3216d72465ab4cc27af0c9e0d36c575b
https://doi.org/10.1351/pac199971071249
https://doi.org/10.1351/pac199971071249
Autor:
J. A. Martinho Simoes, João Paulo Leal
Publikováno v:
Journal of Organometallic Chemistry. 460:131-138
The standard ( p 0 = 0.1 MPa) molar enthalpies of formation of several crystalline lithium alkoxides, Δ H f 0 (LiOR, cr), have been determined by reaction-solution calorimetry at 298.15 K. A linear correlation has been found between Δ H f 0 (LiOR,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed5cc1d5c129dd7093e335e2f5dcd8ed
https://doi.org/10.1016/0022-328x(93)83138-l
https://doi.org/10.1016/0022-328x(93)83138-l
Autor:
D. GRILLER, J. A. MARTINHO SIMOES
Publikováno v:
ChemInform. 22
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a44e53081ba7d9e6e5c1a71249cb75f7
https://doi.org/10.1002/chin.199137299
https://doi.org/10.1002/chin.199137299
Publikováno v:
ChemInform. 26
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9df0e8d5eb3b8fff8a057c1302c97d72
https://doi.org/10.1002/chin.199509244
https://doi.org/10.1002/chin.199509244
Publikováno v:
ChemInform. 29
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c58a1531efcea73d86d767b013705fb7
https://doi.org/10.1002/chin.199842310
https://doi.org/10.1002/chin.199842310
Publikováno v:
Journal of Organometallic Chemistry. 403:1-10
The standard enthalpies of formation of several crystalline sodium alkoxides, Δ H o f (NaOR, cr), have been determined by reaction-solution calorimetry. A linear correlation has been found between Δ H O f (NaOR, cr) and Δ H o f (ROH, 1/cr) for R =
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e495138f4a3a3286291c57e188cac9c0
https://doi.org/10.1016/0022-328x(91)83081-e
https://doi.org/10.1016/0022-328x(91)83081-e