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Physical Chemistry

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Theoretical and Computational Chemistry

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Working Paper

(3)

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Over 3 years

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Keywords

Quantum Chemical Topology (QCT)

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3 results in Keywords: Quantum Chemical Topology (QCT)

Physical Chemistry

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

850

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Theoretical and Computational Chemistry

Creating Gaussian Process Regression Models for Molecular Simulations Using Adaptive Sampling

Matthew J. Burn, Paul Popelier

Version 1 posted 24 June 2020

599

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Theoretical and Computational Chemistry

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

494

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