Zobrazeno 1 - 10
of 521
pro vyhledávání: '"C. S. Ewig"'
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
https://pubmed.ncbi.nlm.nih.gov/9538697
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
https://doi.org/10.1039/a806102e
Autor:
Paul, Bijan K.1 (AUTHOR) paulbk.chemistry@gmail.com
Publikováno v:
ChemistrySelect. 10/20/2023, Vol. 8 Issue 39, p1-6. 6p.
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
https://doi.org/10.1063/1.440943
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
https://doi.org/10.1016/0368-2048(81)80004-7
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
https://doi.org/10.1063/1.441889
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
https://doi.org/10.1063/1.444300
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
https://doi.org/10.1016/0368-2048(82)85033-0
Autor:
Siahtiri, Saeed1 (AUTHOR), Sahraei, Abolfazl Alizadeh2 (AUTHOR), Mokarizadeh, Abdol Hadi3 (AUTHOR), Baghani, Mostafa1 (AUTHOR), Bodaghi, Mahdi4 (AUTHOR) mahdi.bodaghi@ntu.ac.uk, Baniassadi, Majid1 (AUTHOR) m.baniassadi@ut.ac.ir
Publikováno v:
Macromolecular Materials & Engineering. Aug2023, Vol. 308 Issue 8, p1-13. 13p.
Autor:
Zheng, Xiongfei1 (AUTHOR), Crumpton, Agamemnon E.1 (AUTHOR), Protchenko, Andrey V.1 (AUTHOR), Ellwanger, Mathias A.1 (AUTHOR), Heilmann, Andreas1 (AUTHOR), Aldridge, Simon1 (AUTHOR) simon.aldridge@chem.ox.ac.uk
Publikováno v:
Chemistry - A European Journal. 4/6/2023, Vol. 29 Issue 20, p1-5. 5p.