Jiri Brabec

Neurology
242 Green St
Gardner, MA 01440

Last Updated: 09/26/2026

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Found 33 publications

Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians.

Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians.

Journal: Journal of chemical theory and computation
Published: April 28, 2025

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes.

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes.

Journal: Journal of chemical theory and computation
Published: November 19, 2024

On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.

On-Surface Synthesis and Determination of the Open-Shell Singlet Ground State of Tridecacene.

Journal: Angewandte Chemie (International ed. in English)
Published: November 10, 2023

Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.

Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.

Journal: Journal of chemical theory and computation
Published: October 21, 2023

Hilbert space multireference coupled cluster tailored by matrix product states.

Hilbert space multireference coupled cluster tailored by matrix product states.

Journal: The Journal of chemical physics
Published: August 31, 2023

Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration.

Highly entangled polyradical nanographene with coexisting strong correlation and topological frustration.

Journal: Nature chemistry
Published: March 29, 2023

TAMM: Tensor algebra for many-body methods.

TAMM: Tensor algebra for many-body methods.

Journal: The Journal of chemical physics
Published: January 13, 2023

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.

The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.

Journal: Journal of chemical theory and computation
Published: January 17, 2022

Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.

Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.

Journal: Journal of chemical theory and computation
Published: September 27, 2021

Unravelling the Open-Shell Character of Peripentacene on Au(111).

Unravelling the Open-Shell Character of Peripentacene on Au(111).

Journal: The journal of physical chemistry letters
Published: December 22, 2020

On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring.

On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring.

Journal: Nano letters
Published: December 11, 2020

Massively parallel quantum chemical density matrix renormalization group method.

Massively parallel quantum chemical density matrix renormalization group method.

Journal: Journal of computational chemistry
Published: September 09, 2020
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Last Updated: 09/26/2026