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Theoretical and Computational Chemistry

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Periodic boundary conditions

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4 results in Keywords: Periodic boundary conditions

Theoretical and Computational Chemistry

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

Version 1 posted 20 February 2024

277

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1

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Theoretical and Computational Chemistry

Time-Dependent Density Functional Theory Excited-State Forces with the Gaussian and Augmented Plane Wave Method

Beliz Sertcan, Jürg Hutter, Anna-Sophia Hehn

Version 1 posted 01 April 2024

323

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Theoretical and Computational Chemistry

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

969

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Theoretical and Computational Chemistry

Polarizable Embedding without Artificial Boundary Polarization

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

Version 2 posted 15 June 2023

593

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1

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