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Chemistry

Working Paper

Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes

Agnes Thorarinsdottir, Ragnar Bjornsson, T. David Harris

Version 1 posted 24 December 2019

523

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Chemistry

Working Paper

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

Florian Matz, Jordi Cirera

Version 1 posted 24 February 2021

249

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Chemistry

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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Chemistry

Working Paper

Predicting the band gap of binary compounds from machine-learning regression methods

Mengbo Guo, Xuyang Xu, Han Xie

Version 1 posted 21 December 2021

541

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1

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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

527

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Chemistry

Working Paper

Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes

Weiying He, D. Dawson Beattie, Hao Zhou, Eric G. Bowes, Laurel L Schafer, Jennifer A Love, Pierre Kennepohl

Version 1 posted 29 June 2021

513

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Chemistry

Working Paper

Calculation of the ELF in the excited state with single determinant methods

Andrea Echeverri, Miguel Gallegos, Tatiana Gómez, Angél Martín Pendás, Carlos Cárdenas

Version 1 posted 19 January 2023

132

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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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Chemistry

Working Paper

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Samer Gozem, Robert Seidel, Uwe Hergenhahn, Evgeny Lugovoy, Bernd Abel, Bernd Winter, Anna I. Krylov, Stephen E. Bradforth

Version 2 posted 20 May 2020

838

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Chemistry

Working Paper

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Anubhab Haldar, Cristian Cortes, Pierre Darancet, Sahar SHARIFZADEH

Version 1 posted 16 March 2020

616

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88 results in Electronic Structure in Keywords: Electronic Structure

Insensitivity of Magnetic Coupling to Ligand Substitution in a Series of Tetraoxolene Radical-Bridged Fe2 Complexes

Tuning the Spin-Crossover Properties of the [(Cp1-R)2Mn] Metallocenes

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

Predicting the band gap of binary compounds from machine-learning regression methods

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

Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes

Calculation of the ELF in the excited state with single determinant methods

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

Probing the Electronic Structure of Bulk Water at the Molecular Lengthscale with Angle-Resolved Photoelectron Spectroscopy

Microscopic Theory of Plasmons in Substrate-Supported Borophene

88 results in Keywords: Electronic Structure