✦ LIBER ✦

Computation of Thermodynamic Oxidation Potentials of Organic Solvents Using Density Functional Theory

✍ Scribed by Zhang, Xuerong; Pugh, James K.; Ross, Philip N.

Book ID: 121530464
Publisher: The Electrochemical Society
Year: 2001
Tongue: English
Weight: 97 KB
Volume: 148
Category: Article
ISSN: 0013-4651
DOI: 10.1149/1.1362546

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density‐functional Theory on the Oxidati

Density‐functional Theory on the Oxidation Potentials and Geometry Parameters of Thioxanthen Derivatives: Theory and Experiment

✍ Riahi, Siavash; Moghaddam, Abdolmajid Bayandori; Hooshmand, Akbar; Norouzi, Parv 📂 Article 📅 2007 🏛 Taylor and Francis Group 🌐 English ⚖ 255 KB

Thermodynamic and kinetic studies of hyd

Thermodynamic and kinetic studies of hydroxyl radical reaction with bromine oxide using density functional theory

✍ Mohamad Akbar Ali; B. Rajakumar 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 640 KB

Thermodynamic properties such as enthalpies, Gibb's free energies, entropies of BrO + OH reaction and rate coefficients were computed using density functional theory, viz. B3LYP/6-311G(2df,2pd) and mPW1PW91/6-311G(2df, 2pd) level of theories. Geometries of reactants, intermediates, transitions state

Computational characterization of sodium

Computational characterization of sodium selenite using density functional theory

✍ Diana Barraza-Jiménez; Manuel Alberto Flores-Hidalgo; Donald H. Galvan; Esteban 📂 Article 📅 2010 🏛 Springer-Verlag 🌐 English ⚖ 273 KB

Computation of electronic chemical poten

Computation of electronic chemical potentials using free energy density functionals

✍ R. Vuilleumier; M. Sprik; A. Alavi 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 180 KB

Fast Computation of Solvation Free Energ

Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections

✍ Sergiievskyi, Volodymyr P.; Jeanmairet, Guillaume; Levesque, Maximilien; Borgis, 📂 Article 📅 2014 🏛 American Chemical Society 🌐 English ⚖ 966 KB

Computation of some ionization potential

Computation of some ionization potentials for second-row elements by ab initio and density functional theory methods

✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 132 KB 👁 2 views

Four ionization potentials of elements from the second row of the Ž periodic table were computed with ab initio HF,