Solving secular equations for molecular motors within the Hückel approximation using Python [PDF]
, 2023 Hückel theory is an empirical quantum chemical method that allows students to solve the secular equations using pen-and-paper. Usually simple hydrocarbons are considered for this exercise, which might not be that inspiring to students.
Jurn, Heinen
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Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation [PDF]
, 2023 Semiempirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semiempirical model still in widespread use in chemistry is Hückel's π-electron molecular orbital ...
Pollice, Robert; id_orcid +14 more
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Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects [PDF]
, 2021 Nuclear quantum effects play a crucial role in many chemical and biological systems involving hydrogen atoms yet are difficult to include in practical molecular simulations. In this Letter, we combine our recently developed methods of constrained nuclear-
Zehua, Chen, Xi, Xu, Yang, Yang
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Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water between 298.15 and 1500 K: A comparison of theoretical values against experimental data [PDF]
, 2010 Gas phase constant pressure heat capacities (C~p,gas~) for the C~1~ through C~10~ straight chain alkanes, isobutane, hydrogen atom, hydroxyl and methyl radicals, and water were calculated between 298.15 and 1500 K using various low (semiempirical PM6 ...
Sierra Rayne, Kaya Forest
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Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations [PDF]
, 2019 Recently, the molecular orbital (MO) calculations with quantum computations (QCs) have attracted considerable interest. The cost of QCs highly depends on the number of qubits even on quantum simulators.
Koji, Okuwaki +3 more
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Divergent Synthesis of Möbius and Hückel N‐Heterocycloarenes From a Common Macrocyclic Backbone
Angewandte Chemie, EarlyView.In the divergent synthesis of Möbius and Hückel N‐heterocycloarenes from a common macrocyclic precursor, the annulation reaction dictates topology: Scholl reaction gives Möbius topology, while InCl3‐mediated alkyne annulation gives Hückel topology. The Möbius N‐heterocycloarene is unevenly contorted as revealed by crystal structure, and the Hückel N ...
Han Chen +6 more
wiley +2 more sources
Angewandte Chemie, EarlyView.We demonstrate the facile aromatic C─C bond cleavage of cyclopentadienide mediated by transient imino(metallophosphino)silylenes, enabling the transformation of an aromatic system into a homoaromatic species. The steric bulk of the phosphino substituent, together with the weak interaction between the coinage metal and the cyclopentadienide ligand, are ...
Huaiyuan Zhu +4 more
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Including orbital fluctuations in the noise spectrum of autonomous circuits [PDF]
, 2011 We discuss the impact of orbital fluctuations on the noise spectrum of a free-running oscillator, exploiting a rigorous nonlinear perturbative analysis based on the Floquet theory, and providing evidence of its relevance for high-Q oscillators.
Bonani, Fabrizio +3 more
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Design of fullerene-based biomarker for detection of lead impurities
ICT Express, 2016 The fullerene-based molecular junction in a device configured for sensor applications in medical diagnostics has been evaluated in this study. The presence of highly carcinogenic agents such as lead is detected using this molecular device, which is ...
Milanpreet Kaur +3 more
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Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]
, 2010 We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER +8 more
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