Výsledky vyhledávání

Derivation of class II force fields. VI. Carbohydrate compounds and anomeric effects

Autor: M J, Hwang, X, Ni, M, Waldman, C S, Ewig, A T, Hagler

Publikováno v: Biopolymers. 45(6)

The methodology for deriving class II force fields has been applied to acetal, hemiacetal, and carbohydrate compounds. A set of eighteen model compounds containing one or more anomeric centers was selected for generating the quantum mechanical energy

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7c8bcff20525abac271ea3b84575c269
https://pubmed.ncbi.nlm.nih.gov/9538697

Zobrazit plný text záznamu

The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory

Autor: Jan Andzelm, C. S. Ewig, J.-R. Hill, Bernard Delley, Clive M. Freeman

Publikováno v: Chemical Communications. :2455-2456

Density functional theory (DFT) calculations for the crystal structures of polymorphs of the glycine zwitterion are reported; with unit cell parameters constrained at experimentally determined values, energy minimized configurations for three known g

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::061cc79e649b01eee981c67e9e185968
https://doi.org/10.1039/a806102e

Zobrazit plný text záznamu

On the core binding energies of ions: The 3d levels of I− and Cs+

Autor: R. J. Key, M. S. Banna, C. S. Ewig, A. Sur, R. D. Mathews

Publikováno v: The Journal of Chemical Physics. 74:5407-5410

The 3d5/2 binding energies of cesium and iodine in gaseous CsI have been measured by x‐ray photoelectron spectroscopy. The values obtained are 732.3±0.1 eV for Cs and 623.6±0.2 eV for I. A simple electrostatic model is used to compute ionic and a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2be3ec97f52ab4aa6194f1cbb8e11a1e
https://doi.org/10.1063/1.440943

Zobrazit plný text záznamu

Relativistic core binding energies of selected atoms: Comparison with experiment and other calculations

Autor: C. S. Ewig, M.S. Banna, R. J. Key

Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 24:173-179

Single-configuration Dirac—Fock binding energies are reported for K 2 p , Rb 3 p , Cs 3 d , Mg 1 s , Zn 2 p , and Cd 3 d as well as for the corresponding levels in the cations of these elements and the neighboring rare gases. The results are compar

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::085e10d414fc44ba318f373116738434
https://doi.org/10.1016/0368-2048(81)80004-7

Zobrazit plný text záznamu

A theoretical study of core and valence ionization in ClF

Autor: A. Sur, C. S. Ewig, M. S. Banna

Publikováno v: The Journal of Chemical Physics. 75:5002-5005

The core and valence binding energies of ClF have been obtained by SCF and MCSCF/CI calculations respectively using a Gaussian basis set. Numerical Dirac–Fock ’’ΔSCF’’ calculations have been performed on Cl, Cl−, Cl+, F, F−, and F+. Th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0d1f4b9f06e90d8dde983a752e9d25cb
https://doi.org/10.1063/1.441889

Zobrazit plný text záznamu

Atomic and ionic core binding energies of selected levels in the alkaline earths from x‐ray photoelectron spectroscopy and Dirac–Fock calculations

Autor: Charles A. McDowell, M. S. Banna, J. S. H. Q. Perera, D. C. Frost, R. J. Key, C. S. Ewig

Publikováno v: The Journal of Chemical Physics. 77:3308-3313

Selected core levels in the alkaline‐earth atoms have been measured by photoelectron spectroscopy using AlKα (1486.6 eV) radiation. The binding energies obtained [Ca2s (447.5 eV), Ca2p1/2 (359.6 eV), Ca2p3/2 (356.0 eV), Sr3d (142.6 eV), Ba3d3/2 (8

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::387c96c04f72e7ecc31128103dcee08b
https://doi.org/10.1063/1.444300

Zobrazit plný text záznamu

Accurate core binding energies of ions from Dirac-Fock calculations combined with experimental atomic binding energies

Autor: C. S. Ewig, R.J. Key, M.S. Banna

Publikováno v: Journal of Electron Spectroscopy and Related Phenomena. 26:259-266

Core binding energies are reported for the singly-charged alkali ions obtained by removing the outer s electron and for the singly-charged halide ions obtained by adding a P 3 2 electron. The levels studied are Li 1s, Na 1s, K 2p, Rb 3p, Cs 3d, F 1s,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::66028c8b8e0b889678345107223e1bb4
https://doi.org/10.1016/0368-2048(82)85033-0

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání