Aradi B - Search Results

1

Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy.

Bonafé FP, Hernández FJ, Aradi B, Frauenheim T, Sánchez CG. Bonafé FP, et al. Among authors: aradi b. J Phys Chem Lett. 2018 Aug 2;9(15):4355-4359. doi: 10.1021/acs.jpclett.8b01659. Epub 2018 Jul 20. J Phys Chem Lett. 2018. PMID: 30024765

2

Possibility of a field effect transistor based on Dirac particles in semiconducting anatase-TiO2 nanowires.

Deák P, Aradi B, Gagliardi A, Huy HA, Penazzi G, Yan B, Wehling T, Frauenheim T. Deák P, et al. Among authors: aradi b. Nano Lett. 2013 Mar 13;13(3):1073-9. doi: 10.1021/nl304350v. Epub 2013 Feb 13. Nano Lett. 2013. PMID: 23394361

3

Proper surface termination for luminescent near-surface NV centers in diamond.

Kaviani M, Deák P, Aradi B, Frauenheim T, Chou JP, Gali A. Kaviani M, et al. Among authors: aradi b. Nano Lett. 2014 Aug 13;14(8):4772-7. doi: 10.1021/nl501927y. Epub 2014 Jul 25. Nano Lett. 2014. PMID: 25054621

4

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds.

Fihey A, Hettich C, Touzeau J, Maurel F, Perrier A, Köhler C, Aradi B, Frauenheim T. Fihey A, et al. Among authors: aradi b. J Comput Chem. 2015 Oct 15;36(27):2075-87. doi: 10.1002/jcc.24046. Epub 2015 Aug 17. J Comput Chem. 2015. PMID: 26280464

5

Extended Lagrangian Density Functional Tight-Binding Molecular Dynamics for Molecules and Solids.

Aradi B, Niklasson AM, Frauenheim T. Aradi B, et al. J Chem Theory Comput. 2015 Jul 14;11(7):3357-63. doi: 10.1021/acs.jctc.5b00324. J Chem Theory Comput. 2015. PMID: 26575769

6

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach.

Domínguez A, Aradi B, Frauenheim T, Lutsker V, Niehaus TA. Domínguez A, et al. Among authors: aradi b. J Chem Theory Comput. 2013 Nov 12;9(11):4901-14. doi: 10.1021/ct400123t. Epub 2013 Oct 31. J Chem Theory Comput. 2013. PMID: 26583409

7

Parametrization of the SCC-DFTB Method for Halogens.

Kubař T, Bodrog Z, Gaus M, Köhler C, Aradi B, Frauenheim T, Elstner M. Kubař T, et al. Among authors: aradi b. J Chem Theory Comput. 2013 Jul 9;9(7):2939-49. doi: 10.1021/ct4001922. Epub 2013 Jun 12. J Chem Theory Comput. 2013. PMID: 26583977

8

Automated Repulsive Parametrization for the DFTB Method.

Bodrog Z, Aradi B, Frauenheim T. Bodrog Z, et al. Among authors: aradi b. J Chem Theory Comput. 2011 Aug 9;7(8):2654-64. doi: 10.1021/ct200327s. Epub 2011 Jul 18. J Chem Theory Comput. 2011. PMID: 26606638

9

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

Moreira NH, Dolgonos G, Aradi B, da Rosa AL, Frauenheim T. Moreira NH, et al. Among authors: aradi b. J Chem Theory Comput. 2009 Mar 10;5(3):605-14. doi: 10.1021/ct800455a. Epub 2009 Feb 6. J Chem Theory Comput. 2009. PMID: 26610226

10

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium.

Dolgonos G, Aradi B, Moreira NH, Frauenheim T. Dolgonos G, et al. Among authors: aradi b. J Chem Theory Comput. 2010 Jan 12;6(1):266-78. doi: 10.1021/ct900422c. Epub 2009 Dec 18. J Chem Theory Comput. 2010. PMID: 26614337

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