✦ LIBER ✦

Calculating Reversible Potentials for Elementary Reactions in Acid and Base from Model Reaction Energies

✍ Scribed by Narayanasamy, Jayakumar; Anderson, Alfred B.

Book ID: 120434735
Publisher: American Chemical Society
Year: 2003
Tongue: English
Weight: 54 KB
Volume: 107
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp027706v

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Reaction Cross Sections and Rate Constan

Reaction Cross Sections and Rate Constants for the Cl + H 2 Reaction from Quasiclassical Trajectory Calculation on Two New ab Initio Potential Energy Surfaces

✍ Shen, Changsheng; Wu, Tao; Ju, Guanzhi; Bian, Wensheng 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 73 KB

Comparison of potential-derived charge a

Comparison of potential-derived charge and atomic multipole models in calculating electrostatic potentials and energies of some nucleic acid bases and pairs

✍ James P. Ritchie; Ann S. Copenhaver 📂 Article 📅 1995 🏛 John Wiley and Sons 🌐 English ⚖ 885 KB

We compare the electrostatic potential surrounding several natural and synthetic nucleic acid bases calculated using an atom-centered multiple expansion (ACME) derived from integration of the charge distribution with that from potentialderived charges (PDCs) obtained using the CHELPG procedure. When

Theoretical model and ab initio calculat

Theoretical model and ab initio calculation of potential energy surfaces for the reaction NH+·(2Π)+H2(1Σ+g)

✍ R. Polák; I. Paidarová; P.J. Kuntz 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 745 KB

Calculation of free-energy curves for th

Calculation of free-energy curves for the study of hydrolysis reactions in aqueous solution from ab initio potentials and molecular dynamics simulation

✍ S. Tolosa Arroyo; A. Hidalgo Garcia; J.A. Sansón Martín 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 242 KB

Reaction cross sections and rate constan

Reaction cross sections and rate constants for the F+H2 (D2) → HF(DF)+H(D) reactions from quasiclassical trajectory calculations on a potential energy surface

✍ F.J. Aoiz; L. Bañares; V.J. Herrero; K. Stark; H.-J. Werner 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 584 KB

Thermodynamic studies of hydrogen bondin

Thermodynamic studies of hydrogen bonding and proton transfer between weak acids and bases in nonaqueous solvents as a model for acid-base reactions in proteins

✍ Blatz, Paul E.; Tompkins, Jay A. 📂 Article 📅 1992 🏛 American Chemical Society 🌐 English ⚖ 863 KB