4.7 Article

Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Predicting the melting temperature of ice-Ih with only electronic structure information as input

Eric R. Pinnick et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Multidisciplinary

The Quest for the Best Nonpolarizable Water Model From the Adaptive Force Matching Method

Omololu Akin-Ojo et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

Dielectric Constant of Ices and Water: A Lesson about Water Interactions

J. L. Aragones et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Physical

Dielectric Constant of Ice Ih and Ice V: A Computer Simulation Study

Luis G. MacDowell et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Review Crystallography

The theory of hindered molecular motion and its application to spectroscopic studies

Ferid Bashirov et al.

CRYSTALLOGRAPHY REVIEWS (2010)

Article Chemistry, Physical

Improving the Point-Charge Description of Hydrogen Bonds by Adaptive Force Matching

Omololu Akin-Ojo et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Article Chemistry, Physical

Efficient sampling of lee structures by electrostatic switching

Gerrick E. Lindberg et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2008)

Article Physics, Multidisciplinary

Dielectric properties of ice and liquid water from first-principles calculations

Deyu Lu et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Multidisciplinary

Improved grid-based algorithm for Bader charge allocation

Edward Sanville et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Materials Science, Multidisciplinary

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman et al.

COMPUTATIONAL MATERIALS SCIENCE (2006)

Article Physics, Fluids & Plasmas

Molecular dynamics study of orientational cooperativity in water

P Kumar et al.

PHYSICAL REVIEW E (2006)

Article Chemistry, Physical

Flexible simple point-charge water model with improved liquid-state properties

YJ Wu et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Slow polarization relaxation in water observed by hyper-Rayleigh scattering

DP Shelton

PHYSICAL REVIEW B (2005)

Article Chemistry, Physical

Dielectric constant and proton order and disorder in ice Ih: Monte Carlo computer simulations

SW Rick et al.

JOURNAL OF CHEMICAL PHYSICS (2003)