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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

488

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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

1,206

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Theoretical and Computational Chemistry

Working Paper

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner

Version 3 posted 31 January 2022

1,114

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Materials Science

Working Paper

Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs

Agnieszka Kuc, Maximilian Springer, Kamal Batra, Rosalba Juarez-Mosqueda, Christof Wöll, Thomas Heine

Version 2 posted 29 November 2019

1,524

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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

621

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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

575

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Theoretical and Computational Chemistry

Working Paper

A linear-scaling method for non-covalent interactions

Robert Shaw, Grant Hill

Version 1 posted 22 May 2019

596

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Nanoscience

Working Paper

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Anubhab Haldar, Cristian Cortes, Pierre Darancet, Sahar SHARIFZADEH

Version 1 posted 16 March 2020

642

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Inorganic Chemistry

Working Paper

Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

Graham Fletcher, Colleen Bertoni, Murat Keçeli, Michael D'Mello

Version 1 posted 10 December 2018

810

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Theoretical and Computational Chemistry

Working Paper

entos: A Quantum Molecular Simulation Package

Frederick Manby, Thomas Miller, Peter Bygrave, Feizhi Ding, Thomas Dresselhaus, Fidel Batista-Romero, Alexander Buccheri, Callum Bungey, Sebastian Lee, Rocco Meli, Kaito Miyamoto, Casper Steinmann, Takashi Tsuchiya, Matthew Welborn, Timothy Wiles, Zack Williams

Version 2 posted 26 February 2019

2,241

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13

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103 results in Electronic Structure in Keywords: Electronic Structure

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

Electron Trajectories in Molecular Orbitals

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs

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

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

A linear-scaling method for non-covalent interactions

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Valence: A Massively Parallel Implementation of the Variational Subspace Valence Bond Method

entos: A Quantum Molecular Simulation Package

103 results in Keywords: Electronic Structure