Results 71 to 80 of about 17,394 (151)

Trans influence and substituent effects on the HOMO-LUMO energy gap and Stokes shift in Ru mono-diimine derivatives

, 2019
Sanaa Saad Alabbad, Tova Sardot, Oliko Lekashvili, Daniel A. Decato, Francesco Lelj, J. B. Alexander Ross, Edward Rosenberg   +6 more
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High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds [PDF]

Sascha Thinius
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New π-Conjugated Materials Based on Furylenevinylene Candidate for Organic Solar Cells Application: A DFT Study

Orbital: The Electronic Journal of Chemistry, 2015
The specific properties of organic-conjugated molecules and polymers are of great importance since they have become the most promising materials for the optoelectronic device technology such as solar cells.
Aziz El Alamy, Amina Amine, Mohamed Bouachrine   +2 more
doaj  

3‐Azafluorenone Derivatives with Small HOMO–LUMO Gaps, Allowing Visible‐Light Absorption [PDF]

Tatsuya Kobayashi, Yuki Itabashi, Kento Iwai, Tsuyoshi INOUE, Kei Ohkubo, Haruyasu Asahara   +5 more
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Extension of the Scretching Quantum Chain to Molecular Systems: Diatomics, Polyatomics, HOMO-LUMO Gaps, Polarizability, and Vibrational Frequencies from First Principles Without Empirical Parameters

Scretching Daniel
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Predictive analytics of conductance and HOMO-LUMO gaps with topological descriptors of porphyrin nanosheets

, 2023
J. Singh Junias, Joseph Clement
openalex   +1 more source

Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures

, 2018
Musa Heidari Nezhad Janjanpour, Mahshad Vakili, Shahla Daneshmehr, Khodadad Jalalierad, Fatemeh Alipour   +4 more
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HOMO–LUMO Gap of [Au₃₈(SC₂H₄Ph)₂₄]⁰ Estimated by PhotoelectronSpectroscopy on Its MALDI-Generated Anion

Komei Akazawa (21600253), Shun Ito (1537675), Yuya Hamasaki (21600256), Kiichirou Koyasu (1596928), Tatsuya Tsukuda (1286898)   +4 more
openalex   +1 more source

Multiple eigenvectors around the homo-lumo gap as a cheap by-product in linear scaling electronic structure calculations [PDF]

, 2019
Anastasia Kruchinina
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CO Fixation to Stable Acyclic and Cyclic Alkyl Amino Carbenes: Stable Amino Ketenes with a Small HOMO–LUMO Gap

, 2006
Vincent Lavallo, Yves Canac, B. Donnadieu, Wolfgang W. Schoeller, Guy Bertrand   +4 more
openalex   +2 more sources