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Theoretical and Computational Chemistry

Working Paper

Automated Multireference Vertical Excitations for Transition Metal Compounds

Jacob Wardzala, Daniel King, Laura Gagliardi

Version 1 posted 26 December 2024

188

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Catalysis

Working Paper

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi

Version 1 posted 13 December 2018

1,196

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Theoretical and Computational Chemistry

Working Paper

Localized Quantum Chemistry on Quantum Computers

Matthew Otten, Matthew Hermes, Riddhish Pandharkar, Yuri Alexeev, Stephen Gray, Laura Gagliardi

Version 2 posted 08 March 2022

874

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

WooSeok Jeong, Samuel J. Stoneburner, Daniel King, Ruye Li, Andrew Walker, Roland Lindh, Laura Gagliardi

Version 1 posted 20 December 2019

898

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Physical Chemistry

Working Paper

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Soumi Haldar, Abhishek Mitra, Matthew R. Hermes, Laura Gagliardi

Version 1 posted 28 February 2023

387

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Inorganic Chemistry

Working Paper

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

Arup Sarkar, Matthew Hermes, Chris Cramer, John Anderson, Laura Gagliardi

Version 1 posted 22 May 2023

426

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Theoretical and Computational Chemistry

Working Paper

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon

Igor Rončević, Freddie J. Leslie, Max Rossmannek, Ivano Tavernelli, Leo Gross, Harry L. Anderson

Version 2 posted 18 September 2023

768

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Theoretical and Computational Chemistry

Working Paper

Density Matrix Embedding Pair-Density Functional Theory for Molecules

Shreya Verma, Matthew R. Hermes, Laura Gagliardi

Version 1 posted 19 March 2025

77

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Refine Search

8 results in Multireference Methods in Keywords: Multireference Methods

Automated Multireference Vertical Excitations for Transition Metal Compounds

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Localized Quantum Chemistry on Quantum Computers

Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon

Density Matrix Embedding Pair-Density Functional Theory for Molecules

8 results in Keywords: Multireference Methods