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Inorganic 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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Theoretical and Computational Chemistry

Working Paper

A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

J. Wayne Mullinax, Elvis Maradzike, Lauren N. Koulias, Mohammad Mostafanejad, Evgeny Epifanovsky, Gergely Gidofalvi, Eugene DePrince

Version 1 posted 26 July 2019

494

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

Gianluca Tirimbò, Vivek Sundaram, Onur Çaylak, Wouter Scharpach, Javier Sijen, Christoph Junghans, Joshua Brown, Felipe Zapata Ruiz, Nicolas Renaud, Jens Wehner, Björn Baumeier

Version 1 posted 31 December 2019

599

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Theoretical and Computational Chemistry

Working Paper

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

Andrei L. Tchougreeff, Timofey Kuhsnir, Ilya Popov

Version 1 posted 22 June 2021

158

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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

260

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3

Citations

Physical Chemistry

Working Paper

Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

Yavuz S. Ceylan, Rebecca Gieseking

Version 1 posted 27 January 2021

298

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Organometallic 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

515

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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

452

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Theoretical and Computational Chemistry

Working Paper

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Rebecca Gieseking

Version 1 posted 13 July 2020

638

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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

1,133

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Refine Search

91 results in Electronic structure in Keywords: Electronic structure

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

A Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix Driven Complete Active Space Self-Consistent Field Theory

Excited-State Electronic Structure of Molecules Using Many-Body Green's Functions: Quasiparticles and Electron-Hole Excitations with VOTCA-XTP

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

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

Hydride- and Halide-Substituted Au9(PH3)83+ Nanoclusters: Similar Absorption Spectra Disguise Distinct Geometries and Electronic Structures

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

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

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Electron Trajectories in Molecular Orbitals

91 results in Keywords: Electronic structure