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6 results in Keywords: molecular orbital

Theoretical and Computational Chemistry

Working Paper

Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor

Jingheng Deng, Shuming Bai

Version 1 posted 09 October 2023

177

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Theoretical and Computational Chemistry

Working Paper

Rationalizing the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization

Teodorico Ramalho, Daniel Leal, Leticia Braga

Version 1 posted 16 February 2022

172

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Theoretical and Computational Chemistry

Working Paper

Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

Ibrahim Olasegun Abdulsalami, Banjo Semire, Issa Adewale Bello

Version 1 posted 21 October 2019

581

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Theoretical and Computational Chemistry

Working Paper

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Stiv Llenga, Ganna Gryn'ova

Version 2 posted 29 May 2023

434

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Physical Chemistry

Working Paper

Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene

Jiabin Huang, Can Huang, Xiaoqing Wu, Qifeng Hou, Guangjun Tian, Jiuzhong Yang, Feng Zhang

Version 1 posted 26 May 2021

294

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Chemical Education

Working Paper

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

Yuji Mochizuki, Koji Okuwaki, Takumi Kato, Yuichiro Minato

Version 1 posted 24 September 2019

797

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6 results in molecular orbital in Keywords: molecular orbital

Learning Intermolecular Electronic Coupling from a Molecular-Orbital-Pair-based Descriptor

Rationalizing the regioselectivity of substituted phenols from the FERMO concept: stereoelectronic effects on protonation and functionalization

Theoretical Examination of Efficiency of Anthocyanidins as Sensitizers in Dye-Sensitized Solar Cells

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

6 results in Keywords: molecular orbital