Results 51 to 60 of about 8,581,160 (147)

Revolutions in Chemistry: Assessment of Six 20th Century Candidates (The Instrumental Revolution; Hückel Molecular Orbital Theory; Hückel's 4<i>n</i> + 2 Rule; the Woodward-Hoffmann Rules; Quantum Chemistry; and Retrosynthetic Analysis). [PDF]

JACS Au, 2023
Seeman JI.
europepmc   +1 more source

Orbital ordering in the layered manganites [PDF]

, 2006
The interaction between the long range correlations of electrons and the encompassing crystal structure is a key aspect of solid state physics. This thesis studies the long range interactions of the 3D orbitals in the single and bilayered manganites ...
Beale, Thomas ? W, Beale, Thomas Α. W.
core  

A Hückel source-sink-potential theory of Pauli spin blockade in molecular electronic devices [PDF]

, 2016
This paper shows how to include Pauli (exclusion principle) effects within a treatment of ballistic molecular conduction that uses the tight-binding Hückel Hamiltonian and the source-sink-potential (SSP) method.
Patrick W. Fowler, Irene Sciriha, Sciriha, I., Pickup, B.T., Fowler, P.W., Barry T. Pickup   +5 more
core   +1 more source

Aluminium/polyimide adhesion [PDF]

, 1993
We present a theoretical study of the interactions between isolated aluminium atoms and a polyimide surface and between polyimide and aluminium surface. The effect of surface modification on adhesion is also discussed.
Ramos, Marta M. D., Sutton, A. P., Stoneham, A.M., Sutton, AP, Ramos, M.M.D., Stoneham, AM, Stoneham, A. M., Sutton, A.P., Ramos, MMD   +8 more
core   +1 more source

The Geometry of the Hückel/Tight-Binding Method for Modeling Molecular Systems

. We present a geometric reformulation of the Hückel molecular orbital/tight-binding (HMO/TB) method that integrates tools from algebraic graph theory and statistical mechanics.
Marisol Bermúdez-Montaña, Ernesto Estrada   +1 more
core   +1 more source

Extended Hückel calculations on some norbornenyl-fused aromatic compounds [PDF]

, 2011
Some norbornenyl-fused aromatic systems are both planer and bridge molecules and their molecular properties can be calculated by various methods. In this study, some molecular properties of these molecules were determined theoretically, by using extended
Aydin, F., Ozkan, R.
core   +1 more source

The structure and motion of the self-interstitial in diamond [PDF]

, 1978
We have made self-consistent semi-empirical molecular orbital calculations for various possible self-interstitial geometries in diamond, both with and without lattice distortion. Total energies are obtained, not merely the sum of one-electron eigenvalues.
Larkins, FP, Stoneham, A.M., Mainwood, A, Stoneham, AM, Larkins, F.P., Mainwood, Alison   +5 more
core   +1 more source

Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn [PDF]

, 2018
Producción CientíficaThe appearance of a second excitation mode in the longitudinal and transverse collective dynamics of a series of liquid metals has been observed recently, either by inelastic X-ray scattering (IXS) or by first-principles molecular ...
Beatriz G. del Rio, Chen, Mohan, Luis E. González, González Del Rio, Beatriz, González Tesedo, Luis Enrique, Emily A. Carter, Mohan Chen, Carter, Emily A.   +7 more
core   +1 more source

Orbital pseudotumour masquerading as Wegener’s granulomatosis [PDF]

, 2015
A twenty-two year old female patient presented with new onset bilateral hard orbital masses and progressively worse tear lake problems. Computed tomography of the orbits revealed poorly differentiated bilateral orbital masses.
Fenech, Matthew T., Fenech, Thomas
core  

Molecular orbital theory and its application to some organic molecules

, 1997
Bu çalışmada, Hückel metodu kullanılarak doymamış hidrokarbonların n moleküler orbitallerinin açıklanmasıyla Moleküler Orbitallerin simetri özellikleri araştırıldı.
Kabalcı, İdris
core