Kaxiras E - Search Results

1

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis.

Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Elstner M, et al. Among authors: kaxiras e. J Comput Chem. 2003 Apr 15;24(5):565-81. doi: 10.1002/jcc.10201. J Comput Chem. 2003. PMID: 12632471

2

Quantum mechanics simulation of protein dynamics on long timescale.

Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Liu H, et al. Among authors: kaxiras e. Proteins. 2001 Sep 1;44(4):484-9. doi: 10.1002/prot.1114. Proteins. 2001. PMID: 11484226

3

Complexation of flavonoids with iron: structure and optical signatures.

Ren J, Meng S, Lekka ChE, Kaxiras E. Ren J, et al. Among authors: kaxiras e. J Phys Chem B. 2008 Feb 14;112(6):1845-50. doi: 10.1021/jp076881e. Epub 2008 Jan 23. J Phys Chem B. 2008. PMID: 18211058

4

A TDDFT study of the optical response of DNA bases, base pairs, and their tautomers in the gas phase.

Tsolakidis A, Kaxiras E. Tsolakidis A, et al. Among authors: kaxiras e. J Phys Chem A. 2005 Mar 17;109(10):2373-80. doi: 10.1021/jp044729w. J Phys Chem A. 2005. PMID: 16839008

5

Structural model of eumelanin.

Kaxiras E, Tsolakidis A, Zonios G, Meng S. Kaxiras E, et al. Phys Rev Lett. 2006 Nov 24;97(21):218102. doi: 10.1103/PhysRevLett.97.218102. Epub 2006 Nov 21. Phys Rev Lett. 2006. PMID: 17155775

6

Structural Properties of Defects in Glassy Liquids.

Cubuk ED, Schoenholz SS, Kaxiras E, Liu AJ. Cubuk ED, et al. Among authors: kaxiras e. J Phys Chem B. 2016 Jul 7;120(26):6139-46. doi: 10.1021/acs.jpcb.6b02144. Epub 2016 May 2. J Phys Chem B. 2016. PMID: 27092716

7

General Effect of van der Waals Interactions on the Stability of Alkoxy Intermediates on Metal Surfaces.

Xu Y, Chen W, Kaxiras E, Friend CM, Madix RJ. Xu Y, et al. Among authors: kaxiras e. J Phys Chem B. 2018 Jan 18;122(2):555-560. doi: 10.1021/acs.jpcb.7b04952. Epub 2017 Aug 7. J Phys Chem B. 2018. PMID: 28722410

8

Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance.

Meng S, Wang WL, Maragakis P, Kaxiras E. Meng S, et al. Among authors: kaxiras e. Nano Lett. 2007 Aug;7(8):2312-6. doi: 10.1021/nl070953w. Epub 2007 Jul 3. Nano Lett. 2007. PMID: 17608443

9

Theoretical models of eumelanin protomolecules and their optical properties.

Meng S, Kaxiras E. Meng S, et al. Among authors: kaxiras e. Biophys J. 2008 Mar 15;94(6):2095-105. doi: 10.1529/biophysj.107.121087. Epub 2007 Nov 9. Biophys J. 2008. PMID: 17993493 Free PMC article.

10

Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents.

Meng S, Kaxiras E. Meng S, et al. Among authors: kaxiras e. Biophys J. 2008 Nov 1;95(9):4396-402. doi: 10.1529/biophysj.108.135756. Epub 2008 Aug 1. Biophys J. 2008. PMID: 18676639 Free PMC article.

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