✦ LIBER ✦

Gas-Phase Stability of Tetrahedral Multiply Charged Anions: A Conceptual and Computational DFT Study

✍ Scribed by Roos, Goedele; De Proft, Frank; Geerlings, Paul

Book ID: 125834183
Publisher: American Chemical Society
Year: 2005
Tongue: English
Weight: 220 KB
Volume: 109
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp046207m

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Relative Stability of Mixed [3 + 1] Tc a

Relative Stability of Mixed [3 + 1] Tc and Re Complexes: a Computational and Conceptual DFT Study

✍ Safi, B.; Mertens, J.; De Proft, F.; Alberto, R.; Geerlings, P. 📂 Article 📅 2005 🏛 American Chemical Society 🌐 English ⚖ 185 KB

A Computational and Conceptual DFT Study

A Computational and Conceptual DFT Study of the Reactivity of Anionic Compounds: Implications for Enzymatic Catalysis

✍ Roos, G.; Loverix, S.; De Proft, F.; Wyns, L.; Geerlings, P. 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 340 KB

A comparative QCISD(T), DFT and MCSCF st

A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase

✍ J. J. Queralt, V. S. Safont, V. Moliner, J. Andrés 📂 Article 📅 1996 🏛 Springer 🌐 English ⚖ 616 KB

Homodimers of Cytosine and 1-MethylCytos

Homodimers of Cytosine and 1-MethylCytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents

✍ Paytakov, Guvanchmyrat; Gorb, Leonid; Stepanyugin, Andriy; Samiylenko, Svitlana; 📂 Article 📅 2014 🏛 Springer-Verlag 🌐 English ⚖ 296 KB

The potential of differential mobility a

The potential of differential mobility analysis coupled to MS for the study of very large singly and multiply charged proteins and protein complexes in the gas phase

✍ Juan Fernández de la Mora; Sven Ude; Bruce A. Thomson 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 578 KB

Structure and vibrational dynamics of hy

Structure and vibrational dynamics of hydrogen bond in hydrogenbissulfate anion in the gas phase and in the solid state: A computational study

✍ Katarina Demšar; Jernej Stare; Janez Mavri 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 379 KB

Nature of a short hydrogen bond in hydrogenbissulfate ion was studied by quantum-chemical methods. Isolated triple charged anion is predicted to be unstable on the Hartree-Fock and Density Functional Theory levels using Pople basis sets with the exception of some small-size basis sets. For stable st