Results 231 to 240 of about 787,470 (297)
Unsupervised Classification of Local Clathrate Hydrate Structures. [PDF]
J Phys Chem C Nanomater InterfacesCai X, Striolo A, Salvalaglio M.
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Self-Assembly of (l)-Cysteine Molecules at Ag(110): A Scanning Tunneling Microscopy and X-ray Photoemission Spectroscopy Study. [PDF]
LangmuirMkrtchian E +11 more
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Effect of water molecules on the diffusions of alkali metal ions in two-dimensional transition metal sulfides. [PDF]
RSC AdvTian J, Gu X.
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Properties of Atoms in Molecules: Atoms Forming Molecules
The Journal of Physical Chemistry A, 2000This paper studies the evolution of the electron densities of two separated atoms into an equilibrium molecular distribution. A range of interactions is considered: from closed-shell with and without charge transfer, through polar-shared, to equally shared interactions. The changes in the density are monitored in terms of the properties of the density
Jesús Hernández-Trujillo +1 more
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Localized atomic orbitals for atoms in molecules. II. Diatomic molecules
The Journal of Chemical Physics, 1980Using a previously described method, localized atomic orbitals (LAOs) for atoms in molecules are found for the atoms Li, B, C, N, O, and F in the diatomic molecules LiH, Li2, LiF, BH, B2, BF, C2, CO, NH, N2, and F2. In all instances LAOs partition into sets of core, lone pair, and bonding orbitals which, except in C2, are arranged according to the ...
Keith H. Aufderheide +1 more
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Localized atomic orbitals for atoms in molecules. III. Polyatomic molecules
The Journal of Chemical Physics, 1982Using a previously described method, localized atomic orbitals (LAOs) for atoms in molecules are constructed for the atoms C, N, O, and F in the polyatomic molecules CH4, NH3, OH2, CH3CH3, CH3NH2, CH3OH, CH3F, CH2CH2, C6H6, CO2, and CHCH. As in our prior studies, LAOs partition into sets of core, lone pair, and bonding orbitals.
Keith H. Aufderheide +1 more
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International Journal of Quantum Chemistry, 2005
AbstractA graph theoretic measure of extended atomic branching is defined that accounts for the effects of all atoms in the molecule, giving higher weight to the nearest neighbors. It is based on the counting of all substructures in which an atom takes part in a molecule.
Ernesto Estrada +2 more
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AbstractA graph theoretic measure of extended atomic branching is defined that accounts for the effects of all atoms in the molecule, giving higher weight to the nearest neighbors. It is based on the counting of all substructures in which an atom takes part in a molecule.
Ernesto Estrada +2 more
openaire +1 more source