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Inorganic Chemistry

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Aryl-substituted Triarsiranes: Synthesis and Reactivity

André Schumann, Jonas Bresien, Malte Fischer, Christian Hering-Junghans

Version 1 posted 03 November 2020

355

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Physical Chemistry

Working Paper

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Qunfei Zhou, Zhen-Fei Liu, Tobin J. Marks, Pierre Darancet

Version 1 posted 27 October 2020

878

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Theoretical and Computational Chemistry

Working Paper

Reinforcement Learning Configuration Interaction

Joshua Goings, Hang Hu, Chao Yang, Xiaosong Li

Version 3 posted 07 July 2021

1,059

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Theoretical and Computational Chemistry

Working Paper

Electron Trajectories in Molecular Orbitals

Isaiah Sumner, Hannah Anthony

Version 2 posted 17 June 2020

937

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Theoretical and Computational Chemistry

Working Paper

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki

Version 1 posted 25 June 2021

526

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Physical Chemistry

Working Paper

Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin

Version 1 posted 31 December 2020

394

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Theoretical and Computational Chemistry

Working Paper

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Weiwei Xiong

Version 2 posted 10 August 2021

729

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Energy

Working Paper

Thermoelectric Properties of the As/P-Based Zintl Compounds EuIn2As2−xPx (X = 0 to 2) and SrSn2As2

Keisuke Shinozaki, Yosuke Goto, Kazuhisa Hoshi, Ryosuke Kiyama, Naoto Nakamura, akira miura, Chikako Moriyoshi, Yoshihiro Kuroiwa, Hidetomo Usui, Yoshikazu Mizuguchi

Version 1 posted 15 April 2021

444

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Theoretical and Computational Chemistry

Working Paper

Optimization of a Range-Separated UW12 Hybrid Functional

Zack Williams, Frederick Manby

Version 1 posted 08 October 2021

215

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Physical Chemistry

Working Paper

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan

Version 1 posted 18 May 2021

257

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3

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88 results in Electronic Structure in Keywords: Electronic Structure

Aryl-substituted Triarsiranes: Synthesis and Reactivity

Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc

Reinforcement Learning Configuration Interaction

Electron Trajectories in Molecular Orbitals

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π∙∙∙π and Reverse Electron Lone Pairs∙∙∙π Interactions

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

Thermoelectric Properties of the As/P-Based Zintl Compounds EuIn2As2−xPx (X = 0 to 2) and SrSn2As2

Optimization of a Range-Separated UW12 Hybrid Functional

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

88 results in Keywords: Electronic Structure