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Research article

First published 2004-11

Static polarizability of molecular materials: Environmental and vibrational contributions

Francesca Terenziani, Anna Painelli, Zoltan G. Soos

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-11

Modeling molecular polarizabilities with graph-theoretical concepts

Lionello Pogliani

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2010-5

Assessment of the performace of the functional density theory to compute molecular polarizabilities using molecular polarization maps

Lurdes Roset, Juan J. Perez

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

Molecular polarizability of Si/Ge/GaAs semiconductors clusters

Francisco Torrens

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-11

Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

R. Soriano Jartín, I. García Cuesta, A. Sánchez de Merás [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2002-8

Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

G. Scalmani, N. Rega, M. Cossi [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2020-5

Machine learning for parameter auto-tuning in molecular dynamics simulations: Efficient dynamics of ions near polarizable nanoparticles

JCS Kadupitiya, Geoffrey C Fox, Vikram Jadhao

The International Journal of High Performance Computing Applications

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Research article

First published 2009-1

Molecular polarizability in quantum defect theory: Non-polar molecules

E.V. Akindinova, V.E. Chernov, I. Yu [...]

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2005-2

Introducing complete graphs in molecular connectivity studies

Lionello Pogliani

Journal of Computational Methods in Sciences and Engineering

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Research article

First published 2004-8

The molecular electric quadrupole moment and electric-field-gradient induced birefringence (Buckingham effect) of Cl 2

Chiara Cappelli, Ulf Ekström, Antonio Rizzo [...]

Journal of Computational Methods in Sciences and Engineering

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