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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Anthony Dutoi, Yuhong Liu

Version 2 posted 28 August 2017

1,163

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Inorganic Chemistry

Working Paper

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

Justin K. Kirkland, Shahriar N. Khan, Bryan Casale, Evangelos Miliordos, Konstantinos Vogiatzis

Version 1 posted 22 August 2018

755

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Materials Science

Working Paper

Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals

Laura McCaslin, Ali Abou Taka, Joseph E. Reynolds III, Neil C. Cole-Filipiak, Mohana Shivanna, Christine J. Yu, Patrick Feng, Mark D. Allendorf, Krupa Ramasesha, Vitalie Stavila

Version 1 posted 31 July 2023

246

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Theoretical and Computational Chemistry

Working Paper

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Pit Steinbach, Christoph Bannwarth

Version 1 posted 14 December 2023

176

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Physical Chemistry

Working Paper

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

Jan Tross, Juan Arias-Martinez, Kevin Carter-Fenk, Neil Cole-Filipiak, Paul Schrader, Laura McCaslin, Martin Head-Gordon, Krupa Ramasesha

Version 4 posted 05 June 2024

840

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Theoretical and Computational Chemistry

Working Paper

Excitonic Coupled-cluster Theory: Part I, General Formalism

Yuhong Liu, Anthony Dutoi

Version 2 posted 28 August 2017

1,155

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

Mario Motta, Kevin J. Sung, K. Birgitta Whaley, Martin Head-Gordon, James Shee

Version 1 posted 17 April 2023

673

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1

Citations

Theoretical and Computational Chemistry

Working Paper

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Diptarka Hait, Martin Head-Gordon

Version 2 posted 13 July 2018

1,022

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Theoretical and Computational Chemistry

Working Paper

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Yongbin Kim, Anna Krylov

Version 1 posted 17 April 2023

623

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Theoretical and Computational Chemistry

Working Paper

Deep Learning for Molecular Orbitals

Daniel King, Daniel Grzenda, Ray Zhu, Nathaniel Hudson, Ian Foster, Laura Gagliardi

Version 1 posted 30 April 2024

648

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10 results in electronic structure theory in Keywords: electronic structure theory

Excitonic Coupled-cluster Theory: Part II, Electronic Hamiltonian

Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

Comparing the Structures and Photophysical Properties of Two Charge Transfer Co-crystals

Combining low-cost electronic structure theory and low-cost parallel computing architecture

Femtosecond core-level spectroscopy reveals involvement of triplet states in the gas-phase photodissociation of Fe(CO)5

Excitonic Coupled-cluster Theory: Part I, General Formalism

Bridging physical intuition and hardware efficiency for correlated electronic states: the local unitary cluster Jastrow ansatz for electronic structure

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Two algorithms for excited-states quantum solvers: Theory and application to EOM-UCCSD

Deep Learning for Molecular Orbitals

10 results in Keywords: electronic structure theory