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11 results in Keywords: Polarizable Embedding

Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Version 2 posted 06 August 2019

598

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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

730

Downloads

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

724

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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

678

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Theoretical and Computational Chemistry

Working Paper

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Alexander Humeniuk, Amiel S. P. Paz, Yuquan Cao, William J. Glover

Version 1 posted 29 June 2022

225

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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

191

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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

299

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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

525

Downloads

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

513

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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

155

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11 results in Polarizable Embedding in Keywords: Polarizable Embedding

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

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

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

Polarizable Density Embedding for Large Biomolecular Systems

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

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

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

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

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

Polarizable Embedding without Artificial Boundary Polarization

11 results in Keywords: Polarizable Embedding