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Multireference Methods

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6 results in Keywords: Multireference Methods

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

369

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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

1,174

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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

823

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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

871

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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

335

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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

690

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6 results in Multireference Methods in Keywords: Multireference Methods

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

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

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon

6 results in Keywords: Multireference Methods