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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

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik

Version 1 posted 07 December 2020

609

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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

592

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Theoretical and Computational Chemistry

Working Paper

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Fang Liu, Chenru Duan, Heather Kulik

Version 2 posted 27 July 2020

1,067

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Inorganic Chemistry

Working Paper

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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Theoretical and Computational Chemistry

Working Paper

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

Piotr de Silva

Version 2 posted 09 August 2019

875

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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

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova

Version 1 posted 15 September 2020

388

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Physical Chemistry

Working Paper

Identifying the "true" repeat unit of a copolymer using time-resolved electron paramagnetic resonance spectroscopy: a case study involving PNDIT2, NDI-T2 and T-NDI-T

Clemens Matt, Rukiya Matsidik, Deborah L. Meyer, Mirjam Schröder, Michael Sommer, Till Biskup

Version 1 posted 11 January 2022

291

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Inorganic Chemistry

Working Paper

Low-Spin to Low-Spin Valence Tautomeric Transition in Cobalt Dioxolenes

Max Mörtel, Johannes Oschwald, Andreas Scheurer, Thomas Drewello, Marat Khusniyarov

Version 1 posted 10 April 2023

192

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1

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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

Ultra-Large-Scale Ab Initio Quantum Chemical Computation of Bio-Molecular Systems: The Case of Spike Protein of SARS-CoV-2 Virus

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

Rapid Detection of Strong Correlation with Machine Learning for Transition Metal Complex High-Throughput Screening

Aryl-substituted Triarsiranes: Synthesis and Reactivity

On the Inverted Singlet-Triplet Gaps and Their Relevance to Organic Light-Emitting Diodes

Electron Trajectories in Molecular Orbitals

Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

Identifying the "true" repeat unit of a copolymer using time-resolved electron paramagnetic resonance spectroscopy: a case study involving PNDIT2, NDI-T2 and T-NDI-T

Low-Spin to Low-Spin Valence Tautomeric Transition in Cobalt Dioxolenes

88 results in Keywords: Electronic structure