Zobrazeno 1 - 10
of 179
pro vyhledávání: '"Leland C. Allen"'
Publikováno v:
International Journal of Quantum Chemistry. 24:263-276
Ab initio electronic structure calculations were carried out to achieve a qualitative description of the charge redistribution that takes place in the enzymatic conversion of CO2 to HCO3-. The electronic effect produced by each of the active site spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3724d4a94c98cd26576f7c1a23ee4fa6
https://doi.org/10.1002/qua.560240726
https://doi.org/10.1002/qua.560240726
Autor:
Stephen Rothenberg, With Peter Kollman, Maurice E. Schwartz, Edward F. Hayes, Leland C. Allen
Publikováno v:
International Journal of Quantum Chemistry. 4:715-725
A Quantum Chemistry System is proposed as a solution to the problem of implementing new techniques to study molecular structure. The criteria for such a system are described and the MOLE Quantum Chemistry System is presented as a demonstration of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8676b6600122bd6a2dc4ec5220059f03
https://doi.org/10.1002/qua.560040736
https://doi.org/10.1002/qua.560040736
Publikováno v:
International Journal of Quantum Chemistry. 1:431-443
A central problem in both semiempirical and ab initio molecular electronic structure theory is treatment of the three- and four-center interactions. A systematic evaluation of multicenter contributions and a search for invariants has been carried out
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce65631ca31aa309f87a1ce68d1b0e94
https://doi.org/10.1002/qua.560010648
https://doi.org/10.1002/qua.560010648
Autor:
Tae‐Kyu Ha, Leland C. Allen
Publikováno v:
International Journal of Quantum Chemistry. 1:199-203
Recent advances in the technical realization of high quality, many-electron wave functions for polyatomic molecules have provided the opportunity for examining molecular properties in a chemical sequence. In this article trends in the carbon inner sh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::531f46381f9537e59cb93d452d6420b7
https://doi.org/10.1002/qua.560010624
https://doi.org/10.1002/qua.560010624
Publikováno v:
The Journal of Physical Chemistry A. 104:5867-5871
We first state simple rules which all electronegative scales must obey and apply these to Pauling's scale. Second, we investigate Pauling's bond energy−bond polarity equations and similar expressions that better reflect the additivity of energy. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1bca87a37bcdf39a80feb4cd8d98314c
https://doi.org/10.1021/jp000288e
https://doi.org/10.1021/jp000288e
Publikováno v:
Journal of the American Chemical Society. 122:5132-5137
Configuration energies (CE) of the d-block elements (Groups 3−11) are electronegativities evaluated from the formula CE = (pes + qed)/(p + q). es and ed are the multiplet-averaged one-electron energies of the s- and d-orbitals of atoms which are in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ffb22f7352601ae85c4dd76dcdbcd18
https://doi.org/10.1021/ja9928677
https://doi.org/10.1021/ja9928677
Publikováno v:
Journal of the American Chemical Society. 122:2780-2783
Configuration energies (CEs), formerly called spectroscopic electronegativities, are an attempt to quantum mechanically define, and extend, the important chemical concept of electronegativity. In a previous paper (J. Am. Chem. Soc. 1989, 111, 9003) w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::30aa84932087102827918c031f1abf29
https://doi.org/10.1021/ja992866e
https://doi.org/10.1021/ja992866e
Autor:
Leland C. Allen
Publikováno v:
International Journal of Quantum Chemistry. 49:253-277
This article addresses the chemical aspects of electronegativity: (1) What is its present status in the chemical community? (2) What are the necessary chemical criteria for a quantitative definition? (3) To what extent do contemporary proposals satis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e2787818f24538873b627440d0303a3b
https://doi.org/10.1002/qua.560490315
https://doi.org/10.1002/qua.560490315
Autor:
Terry L. Meek, Leland C. Allen
Publikováno v:
Chemical Physics Letters. 362:362-364
(a) The electron configurations of many atoms that do not obey the Madelung rule of orbital occupancy can be explained by minimum-energy configurations obtained from the Dirac Hyper Hartree–Fock equations. The resulting non-integral occupation of n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6bc4ea5df8a0b3091a8edac31e5ce110
https://doi.org/10.1016/s0009-2614(02)00919-3
https://doi.org/10.1016/s0009-2614(02)00919-3
Publikováno v:
Journal of Molecular Structure. 300:647-655
An equilateral triangle with vertices designated metallic (M), ionic (I), and covalent (C) was introduced for pedagogical reasons many years ago by van Arkel and Ketelaar to qualitatively catalogue the types of chemical bonding organized by the Perio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f9e5f0a2dda53a9f8008e405e6656c0f
https://doi.org/10.1016/0022-2860(93)87053-c
https://doi.org/10.1016/0022-2860(93)87053-c