Results 21 to 30 of about 8,581,160 (147)
A molecular Debye-Hückel theory and its applications to electrolyte solutions [PDF]
, 2011 In this report, a molecular Debye-Hückel theory for ionic fluids is developed. Starting from the macroscopic Maxwell equations for bulk systems, the dispersion relation leads to a generalized Debye-Hückel theory which is related to the dressed ion theory
Xiao, Tiejun +3 more
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Correlation between Fourier series expansion and Hückel orbital theory
, 2013 The Fourier series can be used to describe periodic phenomena such as the one-dimensional crystal wave function. By the trigonometric treatements in Hückel theory it is shown that Hückel theory is a special case of Fourier series theory.
Yue Liu +5 more
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Ground state spin of some molecules with unusual hückel molecular orbital degeneracy
, 1991 Prediction of the ground state spin of a special class of non-alternant, non-Kekulé molecules, using a new rule, supported by semi-empirical AMI/CI calculations is found to contradict Hückel molecular orbital result.
Radhakrishnan, T. P., T.P. Radhakrishnan
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Electronic Structure Calculations at Macroscopic Scales [PDF]
, 2007 Electronic structure calculations, especially those using density-functional theory have provided many insights into various materials properties in the recent decade.
Gavini, Vikram
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The Hückel total p-electron energy puzzle [PDF]
Journal of the Serbian Chemical Society, 2006 In spite of being based on drastic simplifications, the Hückel molecular orbital (HMO) quantum-mechanical model provides a reasonably good description of the properties of p-electrons in conjugated molecules.
MILJENKO PERIC +2 more
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Molecular Design Strategies for High‐Voltage Organic Cathodes
Advanced Energy Materials, EarlyView.This work proposes molecular engineering strategies for high‐voltage organic cathode materials for Li‐ion batteries: (1) increase Li‐O coordination number (CN), (2) achieve a greater increase in aromaticity upon reduction (∆Aromaticity), and (3) add an electron‐withdrawing group (EWG), through a combined experimental and computational study on reported
Sungil Hong +8 more
wiley +1 more source
Molecular orbital theory in cavity QED environments [PDF]
, 2022 Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity.
Koch, Henrik +3 more
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, 2012 In this study, a computational molecular orbital theory experiment was implemented in a first-semester honors general chemistry course. Students used the GAMESS (General Atomic and Molecular Electronic Structure System) quantum mechanical software (as ...
Parrill, Abby L. +2 more
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Angewandte Chemie International Edition, EarlyView.A strained macrocycle consisting solely of azulene subunits, named [6]cycloparaazulenylene ([6]CPA), is presented. The macrocycle exhibits a notably narrow HOMO–LUMO gap for a pristine azulene species, strain‐induced red‐shifted absorption, and an unusual tubular packing motif elucidated via single‐crystal XRD.
Clara Douglas +8 more
wiley +1 more source
Molecular orbital theory: an introductory lecture note and reprint volume [PDF]
, 1965 These notes are based on lectures on molecular orbital theory that we have presented at the University of Copenhagen and Columbia University. They were designed primarily for advanced-undergraduate and first-year graduate students as an introduction to ...
Ballhausen, Carl A., Gray, Harry B.
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