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13 results in Keywords: Polarizable Embedding

Theoretical and Computational Chemistry

Working Paper

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

540

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Theoretical and Computational Chemistry

Working Paper

Polarizable Density Embedding for Large Biomolecular Systems

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

Version 2 posted 22 July 2020

713

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Physical Chemistry

Working Paper

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

Julie Stendevad, Jacob Kongsted, Casper Steinmann

Version 1 posted 03 January 2019

732

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Theoretical and Computational Chemistry

Working Paper

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

755

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Theoretical and Computational Chemistry

Working Paper

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

Xiao Liu, Alexander Humeniuk, William Glover

Version 2 posted 27 September 2022

331

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Theoretical and Computational Chemistry

Working Paper

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Sonata Kvedaravičiūtė, Andrej Antalík, Olivier Adjoua, Thomas Plé, Louis Lagardère, Ursula Rothlisberger, Jean-Philip Piquemal, Jógvan Magnus Haugaard Olsen

Version 1 posted 08 July 2024

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Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding without Artificial Boundary Polarization

Sonata Kvedaravičiūtė, David Carrasco-Busturia, Klaus B. Møller, Jógvan Magnus Haugaard Olsen

Version 2 posted 15 June 2023

223

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Citations

Theoretical and Computational Chemistry

Working Paper

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

David Carrasco-Busturia, Jógvan Magnus Haugaard Olsen

Version 3 posted 04 August 2023

263

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Physical Chemistry

Working Paper

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

552

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Theoretical and Computational Chemistry

Working Paper

Benchmarks and Workflow for Harmonic IR and Raman Spectra

Jonas Vester, David Carrasco-Busturia, Kenneth Ruud, Magnus Ringholm, Jógvan Magnus Haugaard Olsen

Version 1 posted 02 August 2024

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13 results in Polarizable Embedding in Keywords: Polarizable Embedding

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

Polarizable Density Embedding for Large Biomolecular Systems

Combining Polarizable Embedding with the Frenkel Exciton Model: Applications to Absorption Spectra with Overlapping Solute-Solvent Bands

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

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework

Polarizable Embedding without Artificial Boundary Polarization

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps including Hydrogen Bonds

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

Benchmarks and Workflow for Harmonic IR and Raman Spectra

13 results in Keywords: Polarizable Embedding