Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

By T. Bučko, Jürgen Hafner, Sébastien Lebègue, J. Ángyán. Journal of Physical Chemistry A, 2010

999 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Geophysics, Inorganic Chemistry

View Paper: https://www.semanticscholar.org/paper/ac57db762fc836f6fafec04e2209610ca9e9a53d

How researchers see this paper

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In Atomic and Molecular Physics, and Optics

1. Gianaurelio Cuniberti
2. A. Dianat
3. Timon Rabczuk
4. Pablo D. Zavattieri
5. Obaidur Rahaman
6. L. Hector
7. R. Moon
8. F. Dri

In Geophysics

1. Timon Rabczuk
2. Pablo D. Zavattieri
3. L. Hector
4. R. Moon
5. F. Dri
6. Bohayra Mortazavi

In Inorganic Chemistry

1. Gianaurelio Cuniberti
2. A. Dianat
3. Timon Rabczuk
4. Pablo D. Zavattieri
5. Obaidur Rahaman
6. L. Hector
7. R. Moon
8. F. Dri

Citations in the corpus

• Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study (2016, methodology): “(42) Grimme, S. J. Comput.”
• Anisotropy of the elastic properties of crystalline cellulose Iβ from first principles density functional theory with Van der Waals interactions (2013, methodology): “This method avoids the numerical difficulties often encountered with evaluations of the latter and reduces the number of required VASP calculations.”