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6 results in Authors: Peter Reinholdt

Theoretical and Computational Chemistry

Nitrogen K-edge X-ray absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

Peter Reinholdt, Marta L. Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani, Michael Odelius

Version 1 posted 25 June 2021

313

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Theoretical and Computational Chemistry

Polarizable Density Embedding for Large Biomolecular Systems

Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen

Version 2 posted 22 July 2020

727

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Theoretical and Computational Chemistry

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version 1 posted 19 June 2019

547

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Theoretical and Computational Chemistry

CPPE: An Open-Source C++ and Python Library for Polarizable Embedding

Maximilian Scheurer, Peter Reinholdt, Erik Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 30 July 2019

765

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Physical Chemistry

Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted

Version 1 posted 05 March 2021

557

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Theoretical and Computational Chemistry

Fluorescent Rhodopsins: a challenging test for cost-effective QM/MM approaches

Duccio Di Prima, Laura Milena Pedraza González, Peter Reinholdt, Jacob Kongsted, Benedetta Mennucci

Version 1 posted 21 November 2024

0

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