CRYSTAL is a quantum chemistry ab initio program, designed primarily for calculations on crystals (3 dimensions), slabs (2 dimensions) and polymers… (More)

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2017

2017

- 2017

Porous materials have gained attention in the last few years due to the increase of potential application, in special, on… (More)

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2014

2014

- Jie Liu, Xu Steven Xu, Manjeri P. Anantram
- IEEE Electron Device Letters
- 2014

This letter investigates the subthreshold electron transport properties of ultrascaled phase change material (PCM) GeTe, which is… (More)

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2012

2012

- S. K. Kundu, Atushi Hikita, Shunichi Kumagai, Marcos W. Sasaki
- Journal of Lightwave Technology
- 2012

Realizing an optically flat and lightweight high-speed scanning micromirror still remains as a challenging problem. In this paper… (More)

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2012

2012

- Robert A. Evarestov, Andrei V. Bandura
- Journal of Computational Chemistry
- 2012

The calculations based on linear combination of atomic orbitals basis functions as implemented in CRYSTAL09 computer code have… (More)

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2011

2011

- Marco De La Pierre, Roberto Orlando, Lorenzo Maschio, K. Doll, Piero Ugliengo, Roberto Dovesi
- Journal of Computational Chemistry
- 2011

The performance of six different density functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in describing the infrared… (More)

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2009

2009

- E. R. Seydel
- 2009 IEEE International Frequency Control…
- 2009

An analysis of the main effects of crystal and oscillator aging and the first results of calculations will be shown. The summary… (More)

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2009

2009

- Ohki Kambara, Keisuke Tominaga, Jun-ichi Nishizawa, Tetsuo Sasaki, Hong-Wei Wang, Michitoshi Hayashi
- 2009 34th International Conference on Infrared…
- 2009

Single frequency coherent terahertz-wave generation method is used to obtain low-frequency spectra of the hydrogen bonding… (More)

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2008

2008

The Coupled Perturbed Hartree-Fock (CPHF) scheme recently implemented in the CRYSTAL06 code for systems periodic in 1-3… (More)

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2008

2008

- Mauro Ferrero, Michel Rérat, Roberto Orlando, Roberto Dovesi
- Journal of Computational Chemistry
- 2008

The Coupled Perturbed Hartree-Fock (CPHF) scheme has been implemented in the CRYSTAL06 program, that uses a gaussian type basis… (More)

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2005

2005

Surface energies of some simple metals (Be, Al, Mg, Li, and Na) were calculated within density functional theory. Various… (More)

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