Botti S - Search Results

1

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.

Ghosh A, Jana S, Rauch T, Tran F, Marques MAL, Botti S, Constantin LA, Niranjan MK, Samal P. Ghosh A, et al. Among authors: botti s. J Chem Phys. 2022 Sep 28;157(12):124108. doi: 10.1063/5.0111693. J Chem Phys. 2022. PMID: 36182416

2

The planar-to-tubular structural transition in boron clusters from optical absorption.

Marques MA, Botti S. Marques MA, et al. Among authors: botti s. J Chem Phys. 2005 Jul 1;123(1):014310. doi: 10.1063/1.1948386. J Chem Phys. 2005. PMID: 16035838

3

Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities.

Andrade X, Botti S, Marques MA, Rubio A. Andrade X, et al. Among authors: botti s. J Chem Phys. 2007 May 14;126(18):184106. doi: 10.1063/1.2733666. J Chem Phys. 2007. PMID: 17508791 Free article.

4

Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: application to polycyclic aromatic hydrocarbons.

Marques MA, Castro A, Malloci G, Mulas G, Botti S. Marques MA, et al. Among authors: botti s. J Chem Phys. 2007 Jul 7;127(1):014107. doi: 10.1063/1.2746031. J Chem Phys. 2007. PMID: 17627337

5

Optical and magnetic properties of boron fullerenes.

Botti S, Castro A, Lathiotakis NN, Andrade X, Marques MA. Botti S, et al. Phys Chem Chem Phys. 2009 Jun 14;11(22):4523-7. doi: 10.1039/b902278c. Epub 2009 Apr 9. Phys Chem Chem Phys. 2009. PMID: 19475170

6

Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides.

Vidal J, Trani F, Bruneval F, Marques MA, Botti S. Vidal J, et al. Among authors: botti s. Phys Rev Lett. 2010 Apr 2;104(13):136401. doi: 10.1103/PhysRevLett.104.136401. Epub 2010 Mar 29. Phys Rev Lett. 2010. PMID: 20481897

7

Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations.

Oliveira MJ, Botti S, Marques MA. Oliveira MJ, et al. Among authors: botti s. Phys Chem Chem Phys. 2011 Sep 7;13(33):15055-61. doi: 10.1039/c1cp20719a. Epub 2011 Jul 25. Phys Chem Chem Phys. 2011. PMID: 21785779

8

Crystal structure of cold compressed graphite.

Amsler M, Flores-Livas JA, Lehtovaara L, Balima F, Ghasemi SA, Machon D, Pailhès S, Willand A, Caliste D, Botti S, San Miguel A, Goedecker S, Marques MA. Amsler M, et al. Among authors: botti s. Phys Rev Lett. 2012 Feb 10;108(6):065501. doi: 10.1103/PhysRevLett.108.065501. Epub 2012 Feb 7. Phys Rev Lett. 2012. PMID: 22401083

9

Novel structural motifs in low energy phases of LiAlH4.

Amsler M, Flores-Livas JA, Huan TD, Botti S, Marques MA, Goedecker S. Amsler M, et al. Among authors: botti s. Phys Rev Lett. 2012 May 18;108(20):205505. doi: 10.1103/PhysRevLett.108.205505. Epub 2012 May 16. Phys Rev Lett. 2012. PMID: 23003156

10

Low-energy polymeric phases of alanates.

Huan TD, Amsler M, Marques MA, Botti S, Willand A, Goedecker S. Huan TD, et al. Among authors: botti s. Phys Rev Lett. 2013 Mar 29;110(13):135502. doi: 10.1103/PhysRevLett.110.135502. Epub 2013 Mar 25. Phys Rev Lett. 2013. PMID: 23581335

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