Results 11 to 20 of about 1,039 (144)

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, Vargas-Hern\ue1ndez, Rodrigo A., Aspuru-Guzik, Al\ue1n, Alán Aspuru–Guzik, Jorner, Kjell,, Vargas-Hernández, Rodrigo A.,, Pollice, Robert,, Aspuru-Guzik, Alán,, Jorner, Kjell, Pollice, Robert, Kjell Jorner, Aspuru-Guzik, Alán, Robert Pollice, Vargas-Hernández, Rodrigo A., Rodrigo A. Vargas–Hernández   +14 more
core   +1 more source

Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- $$ \pi $$ Bonding. [PDF]

J Comput Chem
Aromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Charapale O, Posada-Pérez S, Poater A, Solà M.   +3 more
europepmc   +2 more sources

Room-Temperature Gas-Phase CO₂-to-C₃ Coupling by a 4f-Aromatic Cluster. [PDF]

Angew Chem Int Ed Engl
We engineered a 4f metalla aromatic cluster, PrB2C2−, that enables efficient sequential C−C coupling with CO2 at room temperature, yielding a linear C3 backbone. This system provides a complete theoretical catalytic cycle and establishes a new design principle for lanthanide mediated CO2 activation.
Zhang FX, Li XW, Li NZ, He SG, Zhang YC, Xing LL, Truhlar DG, Ma JB.   +7 more
europepmc   +2 more sources

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

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, Ravinder Singh Sawhney, Derick Engles, Rupan Preet Kaur   +3 more
doaj   +1 more source

Calculation of images of oriented C_60 molecules using molecular orbital theory [PDF]

, 2010
Using Hückel molecular-orbital theory, images are created to represent the electron distributions expected for a C60 molecule adsorbed on a substrate. Three different orientations of the C60 molecule on the substrate are considered.
Dunn, Janette L., Ian D. Hands, Janette L. Dunn, Colin A. Bates, Hands, Ian D., Bates, Colin A.   +5 more
core   +1 more source

Boron‐Doping of a Macrocyclic Tetrafuran Framework Unveils an Expanded Porphyrinoid With Switchable (Anti)Aromaticity and Conformational Dynamics

Angewandte Chemie, Volume 138, Issue 23, 1 June 2026.
We disclose a novel boron macrocycle derived from the sustainable furan building block. The boraporphyrinoid exhibits a global antiaromatic ring current and dynamic conformational flexibility. Twofold reduction induces a switch to strong global aromaticity, accompanied by stiffening of the porphyrinoid backbone.
Lukas Swoboda, Jonas Klopf, Jonas Bachmann, Ivo Krummenacher, Holger Braunschweig, Bernd Engels, Holger Helten   +6 more
wiley   +2 more sources

Introductory molecular orbital theory: An honors general chemistry computational lab as implemented using three-dimensional modeling software

, 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., Petersen, Richard L., Ruddick, Kristie R.   +2 more
core   +1 more source

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, IVAN GUTMAN, JELENA RADIC-PERIC   +2 more
doaj  

Molecular Orbital Interactions in the Nanostar Dendrimer

, 2016
The directional energy flow and intense light emission of the nanostar dendrimer (C460H424) that consists of phenylacetylene oligomers and a perylene molecule are studied from the viewpoint of molecular orbital interactions.
Daijiro Nozaki (1373280), Kazunari Yoshizawa (1415584), Tomofumi Tada (1674688), Masakazu Kondo (2251561)   +3 more
core   +1 more source