Results 61 to 70 of about 36,506 (166)

The Correlation of 13C Chemical Shifts of Steroids with Atomic Charges Calculated by the Extended Hückel Molecular Orbital Method

, 1974
13C chemical shifts of several of the sterols and steroidal hormones which have been investigated by Reich et al. (J. Amer. Chem. Soc. 91, 7445 [1969]) are compared with the atomic charges derived from extended Hückel molecular orbital calculations for ...
H. Repmann
semanticscholar   +1 more source

Exploring the World of Double Nanohoops

Angewandte Chemie International Edition, Volume 65, Issue 6, 2 February 2026.
As two conjugated nanohoops covalently linked by a central unit, double nanohoops are a relatively new class of strained nanocarbons with different properties to single nanohoops. This review gives an overview of all reported double nanohoops, categorizing their structures, syntheses, and discussing properties and applications. Creativity and synthetic
Luisa Rzesny, Philipp Seitz, Birgit Esser   +2 more
wiley   +1 more source

Game of Frontier Orbitals: A View on the Rational Design of Novel Charge-Transfer Materials [PDF]

, 2018
Since the first application of frontier molecular orbitals (FMOs) to rationalize stereospecificity of pericyclic reactions, FMOs have remained at the forefront of chemical theory.
Ivanov, Maxim Vadimovich, Rathore, Rajendra, Reid, Scott A.   +2 more
core   +1 more source

Novel bis-arene (Sandwich) Complexes with NO\u3csup\u3e+\u3c/sup\u3e Acceptor. Isolation, X-ray Crystallography and Electronic Structure [PDF]

, 2002
The unusual charge-transfer complexes of various arene donors (ArH) with the nitrosonium cation (NO+) resulting from bimolecular [1 ∶ 1] associations can be extended at suitably high ArH concentrations to termolecular processes leading to the analogous ...
Kochi, Jay K., Lindeman, Sergey V., Rosokha, Sergiy V.   +2 more
core   +1 more source

Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene

, 2016
Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and its valence ...
Geng, W. T., Kawazoe, Y., Liu, Y. C., Wang, V.   +3 more
core   +2 more sources

EMPIRE:a highly parallel semiempirical molecular orbital program. 1 : self-consistent field calculations [PDF]

, 2014
Clark, Timothy, Hennemann, Matthias
core   +2 more sources

Bacterial reaction centers with plant type pheophytins [PDF]

, 1992
Breton, J., Katheder, Ingrid, Meyer, M., Scheer, Hugo   +3 more
core   +1 more source

Craig Excited-State Aromaticity in Metallabenzenes: How, When, and Why? [PDF]

J Am Chem Soc
Lin X, Wei M, Mo Y.
europepmc   +1 more source

Exploring Hückel Molecular Orbital Energies through Variational and Phase Estimation Quantum Algorithms. [PDF]

J Phys Chem Lett
Han DB, Hu KM, Lim HT, Kim HW.
europepmc   +1 more source

Topological classification of cycloadditions occurring on-surface and in the solid-state. [PDF]

Commun Chem
Li J, Mirzanejad A, Dong WH, Liu K, Richter M, Wang XY, Berger R, Du S, Auwärter W, Barth JV, Ma J, Müllen K, Feng X, Sun JT, Muechler L, Palma CA.   +15 more
europepmc   +1 more source