Publications by authors named "Roman Ellerbrock"

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Tensor Train Optimization for Conformational Sampling of Organic Molecules.
Christopher Zurek, Ruslan A Mallaev, Alexander C Paul, Nils van Staalduinen, Philipp Pracht, Roman Ellerbrock

J Chem Theory Comput· February 2025

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A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
Roman Ellerbrock, Hannes Hoppe, Uwe Manthe

J Chem Phys· June 2024

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QuTree: A tree tensor network package.
Roman Ellerbrock, K Grace Johnson, Stefan Seritan, Hannes Hoppe, J H Zhang

J Chem Phys· March 2024

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A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations.
Roman Ellerbrock, Hannes Hoppe, Uwe Manthe

J Chem Phys· June 2023

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Vibrational control of the reaction pathway in the H + CHD → H + CD reaction.
Roman Ellerbrock, Bin Zhao, Uwe Manthe

Sci Adv· April 2022

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A non-hierarchical correlation discrete variable representation.
Roman Ellerbrock, Uwe Manthe

J Chem Phys· April 2022

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A multilayer multi-configurational approach to efficiently simulate large-scale circuit-based quantum computers on classical machines.
Roman Ellerbrock, Todd J Martinez

J Chem Phys· August 2020

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A Quasi-Classical Evaluation of the -Shifting Approximation for the Reactive Cross Sections of F + CHD and F + CH.
Roman Ellerbrock, Uwe Manthe, Juliana Palma

J Phys Chem A· August 2019

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Natural reaction channels in H + CHD → H + CD.
Roman Ellerbrock, Uwe Mantheuwe

Faraday Discuss· December 2018

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Full-dimensional quantum dynamics calculations for H + CHD → H + CD: The effect of multiple vibrational excitations.
Roman Ellerbrock, Uwe Manthe

J Chem Phys· June 2018

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Communication: Reactivity borrowing in the mode selective chemistry of H + CHD → H + CD.
Roman Ellerbrock, Uwe Manthe

J Chem Phys· December 2017

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S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
Uwe Manthe, Roman Ellerbrock

J Chem Phys· May 2016

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