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4 results in Keywords: Polarizable

Theoretical and Computational Chemistry

Analytic gradients and periodic boundary conditions for direct reaction field polarizable QM/MM

Thomas Fay, Miquel Huix-Rotllant, Nicolas Ferré

Version 1 posted 02 June 2025

56

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Theoretical and Computational Chemistry

Polarizable force field for acetonitrile based on the single-center multipole expansion

Hemanadhan Myneni, Elvar Örn Jónsson, Hannes Jónsson, Asmus Ougaard Dohn

Version 3 posted 28 October 2022

610

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Theoretical and Computational Chemistry

A fast polarizable water model for atomistic simulations.

Yeyue Xiong, Saeed Izadi, Alexey Onufriev

Version 1 posted 11 March 2022

765

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Theoretical and Computational Chemistry

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version 1 posted 18 October 2023

346

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