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6 results in Keywords: Multireference methods

Theoretical and Computational Chemistry

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

846

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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

1,157

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Inorganic Chemistry

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

311

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Physical Chemistry

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

275

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Theoretical and Computational Chemistry

Localized Quantum Chemistry on Quantum Computers

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

Version 2 posted 08 March 2022

780

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2

Citations

Theoretical and Computational Chemistry

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

642

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