✦ LIBER ✦

Direct calculation of delocalization and resonance energies using truncated LMOs

✍ Scribed by Clyde Edmiston

Book ID: 119117097
Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 430 KB
Volume: 169
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(88)80267-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Heteroaromaticity. 10. The direct calcul

Heteroaromaticity. 10. The direct calculation of resonance energies of azines and azoles from molecular dimensions

✍ Clive W. Bird 📂 Article 📅 1997 🏛 Elsevier Science 🌐 French ⚖ 395 KB

A simple method is presented for the direct calculation of thermodynamic resonance energies of aza heterocycles from their molecular dimensions. This method, which is derived from the HOSE approach of Krygowski, provides values for a range of azines and fused azoles which are in satisfactory agreeme

Direct calculation of core-electron ioni

Direct calculation of core-electron ionization and relaxation energies using transition potentials. Applications to boron compounds

✍ H. Siegbahn; R. Medeiros; O. Goscinski 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 899 KB

A direct calculation of the excitation e

A direct calculation of the excitation energies of closed-shell systems using the green function techniqueM

✍ J. C̆íz̆ek; J. Paldus 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 198 KB

Direct Detection of Phospholamban and Sa

Direct Detection of Phospholamban and Sarcoplasmic Reticulum Ca-ATPase Interaction in Membranes Using Fluorescence Resonance Energy Transfer †

✍ Mueller, Benjamin; Karim, Christine B.; Negrashov, Igor V.; Kutchai, Howard; Tho 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 158 KB

Direct Comparison of Experimental and Ca

Direct Comparison of Experimental and Calculated Folding Free Energies for Hydrophobic Deletion Mutants of Chymotrypsin Inhibitor 2: Free Energy Perturbation Calculations Using Transition and Denatured States from Molecular Dynamics Simulations of Unfolding †

✍ Pan, YongPing; Daggett, Valerie 📂 Article 📅 2001 🏛 American Chemical Society 🌐 English ⚖ 346 KB

Thermochemistry of azide salts and the a

Thermochemistry of azide salts and the azide ion using direct minimisation calculations for the lattice energy of the univalent azide salts

✍ Harry Donald Brooke Jenkins; Kenneth Frank Pratt 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 113 KB