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Papers authored by Kaxiras E

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Theory of spin-conserving excitation of the N-v- center in diamond.

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Gali A, Janzén E, Deák P, Kresse G, and Kaxiras E

Physical review letters 103(18):186404, 2009 Oct 30 - Who cited this? | PubMed ID: 19905820 | Fulltext

Structural, electronic, and optical properties of representative Cu-flavonoid complexes.

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Lekka ChE, Ren J, Meng S, and Kaxiras E

The journal of physical chemistry. B 113(18):6478-83, 2009 May 7 - Who cited this? | PubMed ID: 19358539 | Fulltext

Topological frustration in graphene nanoflakes: magnetic order and spin logic devices.

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Wang WL, Yazyev OV, Meng S, and Kaxiras E

Physical review letters 102(15):157201, 2009 Apr 17 - Who cited this? | PubMed ID: 19518670 | Fulltext

Comment on "ab initio electronic and optical properties of the N-v- center in diamond".

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Gali A and Kaxiras E

Physical review letters 102(14):149703, 2009 Apr 10 - Who cited this? | PubMed ID: 19392497 | Fulltext

Nature of cl bonding on the au(111) surface: evidence of a mainly covalent interaction.

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Baker TA, Friend CM, and Kaxiras E

Journal of the American Chemical Society 131(12):4551, 2009 Apr 1 - Who cited this? | PubMed ID: 19267430 | Fulltext

Control algorithm for multiscale flow simulations of water.

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Kotsalis EM, Walther JH, Kaxiras E, and Koumoutsakos P

Physical review. E, Statistical, nonlinear, and soft matter physics 79(4 Pt 2):045701, 2009 Apr - Who cited this? | PubMed ID: 19518294 | Fulltext

Atomistic simulation of field enhanced oxidation of Al (100) beyond the mott potential.

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Sankaranarayanan SK, Kaxiras E, and Ramanathan S

Physical review letters 102(9):095504, 2009 Mar 6 - Who cited this? | PubMed ID: 19392533 | Fulltext

Quantized biopolymer translocation through nanopores: Departure from simple scaling.

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Melchionna S, Bernaschi M, Fyta M, Kaxiras E, and Succi S

Physical review. E, Statistical, nonlinear, and soft matter physics 79(3 Pt 1):030901, 2009 Mar - Who cited this? | PubMed ID: 19391890 | Fulltext

Effects of chlorine and oxygen coverage on the structure of the Au(111) surface.

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Baker TA, Friend CM, and Kaxiras E

The Journal of chemical physics 130(8):084701, 2009 Feb 28 - Who cited this? | PubMed ID: 19256613 | Fulltext

Electronic Nature of Step-Edge Barriers against Adatom Descent on Transition-Metal Surfaces.

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Mo Y, Zhu W, Kaxiras E, and Zhang Z

Physical review letters 101(21):216101, 2008 Nov 21 - Who cited this? | PubMed ID: 19113426 | Fulltext

Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents.

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Meng S and Kaxiras E

Biophysical journal 95(9):4396-402, 2008 Nov 1 - Who cited this? | PubMed ID: 18676639 | Fulltext

Chlorine interaction with defects on the Au(111) surface: a first-principles theoretical investigation.

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Baker TA, Friend CM, and Kaxiras E

The Journal of chemical physics 129(10):104702, 2008 Sep 14 - Who cited this? | PubMed ID: 19044933 | Fulltext

Natural Dyes Adsorbed on TiO2 Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection.

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Meng S, Ren J, and Kaxiras E

Nano letters, 2008 Sep 13 - Who cited this? | PubMed ID: 18788788 | Fulltext

Hydrodynamic correlations in the translocation of a biopolymer through a nanopore: Theory and multiscale simulations.

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Fyta M, Melchionna S, Succi S, and Kaxiras E

Physical review. E, Statistical, nonlinear, and soft matter physics 78(3 Pt 2):036704, 2008 Sep - Who cited this? | PubMed ID: 18851186 | Fulltext

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.

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Meng S and Kaxiras E

The Journal of chemical physics 129(5):54110, 2008 Aug 7 - Who cited this? | PubMed ID: 18698891 | Fulltext

Quantized current blockade and hydrodynamic correlations in biopolymer translocation through nanopores: evidence from multiscale simulations.

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Bernaschi M, Melchionna S, Succi S, Fyta M, and Kaxiras E

Nano letters 8(4):1115-9, 2008 Apr - Who cited this? | PubMed ID: 18302329 | Fulltext

Nature of Cl bonding on the Au(111) surface: evidence of a mainly covalent interaction.

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Baker TA, Friend CM, and Kaxiras E

Journal of the American Chemical Society 130(12):3720, 2008 Mar 26 - Who cited this? | PubMed ID: 18314988 | Fulltext

Chlorine adsorption on Au(111): chlorine overlayer or surface chloride?.

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Gao W, Baker TA, Zhou L, Pinnaduwage DS, Kaxiras E, and Friend CM

Journal of the American Chemical Society 130(11):3560, 2008 Mar 19 - Who cited this? | PubMed ID: 18290645 | Fulltext

Theoretical models of eumelanin protomolecules and their optical properties.

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Meng S and Kaxiras E

Biophysical journal 94(6):2095-105, 2008 Mar 15 - Who cited this? | PubMed ID: 17993493 | Fulltext

Complexation of flavonoids with iron: structure and optical signatures.

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Ren J, Meng S, Lekka ChE, and Kaxiras E

The journal of physical chemistry. B 112(6):1845-50, 2008 Feb 14 - Who cited this? | PubMed ID: 18211058 | Fulltext

Size limits on doping phosphorus into silicon nanocrystals.

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Chan TL, Tiago ML, Kaxiras E, and Chelikowsky JR

Nano letters 8(2):596-600, 2008 Feb - Who cited this? | PubMed ID: 18154366 | Fulltext

Comment on graphene nanoflakes with large spin: broken-symmetry states.

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Yazyev OV, Wang WL, Meng S, and Kaxiras E

Nano letters 8(2):766, 2008 Feb - Who cited this? | PubMed ID: 18205428 | Fulltext

Dopant-assisted concentration enhancement of substitutional Mn in Si and Ge.

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Zhu W, Zhang Z, and Kaxiras E

Physical review letters 100(2):027205, 2008 Jan 18 - Who cited this? | PubMed ID: 18232917 | Fulltext

Graphene NanoFlakes with Large Spin.

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Wang WL, Meng S, and Kaxiras E

Nano letters 8(1):241-5, 2008 Jan - Who cited this? | PubMed ID: 18052302 | Fulltext

Melanin absorption spectroscopy: new method for noninvasive skin investigation and melanoma detection.

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Zonios G, Dimou A, Bassukas I, Galaris D, Tsolakidis A, and Kaxiras E

Journal of biomedical optics 13(1):014017, 2008 - Who cited this? | PubMed ID: 18315375 | Fulltext

Water wettability of close-packed metal surfaces.

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Meng S, Kaxiras E, and Zhang Z

The Journal of chemical physics 127(24):244710, 2007 Dec 28 - Who cited this? | PubMed ID: 18163698 | Fulltext

Structure of incommensurate gold sulfide monolayer on Au(111).

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Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, and Kaxiras E

The Journal of chemical physics 127(10):104704, 2007 Sep 14 - Who cited this? | PubMed ID: 17867766 | Fulltext

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

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Meng S, Wang WL, Maragakis P, and Kaxiras E

Nano letters 7(8):2312-6, 2007 Aug - Who cited this? | PubMed ID: 17608443 | Fulltext

Diamond stabilization of ice multilayers at human body temperature.

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Wissner-Gross AD and Kaxiras E

Physical review. E, Statistical, nonlinear, and soft matter physics 76(2 Pt 1):020501, 2007 Aug - Who cited this? | PubMed ID: 17929997 | Fulltext

Semiconducting cyanide-transition-metal nanotubes.

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Mo Y and Kaxiras E

Small (Weinheim an der Bergstrasse, Germany) 3(7):1253-8, 2007 Jul - Who cited this? | PubMed ID: 17506041 | Fulltext

Metal-diboride nanotubes as high-capacity hydrogen storage media.

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Meng S, Kaxiras E, and Zhang Z

Nano letters 7(3):663-7, 2007 Mar - Who cited this? | PubMed ID: 17316056 | Fulltext

Negative differential resistance in transport through organic molecules on silicon.

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Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, and Louie SG

Physical review letters 98(6):066807, 2007 Feb 9 - Who cited this? | PubMed ID: 17358971 | Fulltext

DNA nucleoside interaction and identification with carbon nanotubes.

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Meng S, Maragakis P, Papaloukas C, and Kaxiras E

Nano letters 7(1):45-50, 2007 Jan - Who cited this? | PubMed ID: 17212438 | Fulltext

Structural model of eumelanin.

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Kaxiras E, Tsolakidis A, Zonios G, and Meng S

Physical review letters 97(21):218102, 2006 Nov 24 - Who cited this? | PubMed ID: 17155775 | Fulltext

Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111).

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Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, and Kaxiras E

The journal of physical chemistry. B 110(32):15663-5, 2006 Aug 17 - Who cited this? | PubMed ID: 16898708 | Fulltext

Tuning solid surfaces from hydrophobic to superhydrophilic by submonolayer surface modification.

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Meng S, Zhang Z, and Kaxiras E

Physical review letters 97(3):036107, 2006 Jul 21 - Who cited this? | PubMed ID: 16907519 | Fulltext

The nature of contact between Pd leads and semiconducting carbon nanotubes.

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Zhu W and Kaxiras E

Nano letters 6(7):1415-9, 2006 Jul - Who cited this? | PubMed ID: 16834421 | Fulltext

Orbital-free density functional theory applied to NaAlH4.

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Frankcombe TJ, Kroes GJ, Choly NI, and Kaxiras E

The journal of physical chemistry. B 109(34):16554-62, 2005 Sep 1 - Who cited this? | PubMed ID: 16853104 | Fulltext

Carbon nanotube interaction with DNA.

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Lu G, Maragakis P, and Kaxiras E

Nano letters 5(5):897-900, 2005 May - Who cited this? | PubMed ID: 15884890 | Fulltext

Hydrogen embrittlement of aluminum: the crucial role of vacancies.

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Lu G and Kaxiras E

Physical review letters 94(15):155501, 2005 Apr 22 - Who cited this? | PubMed ID: 15904157 | Fulltext

Kinetic pathway for the formation of fe nanowires on stepped Cu111 surfaces.

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Mo Y, Varga K, Kaxiras E, and Zhang Z

Physical review letters 94(15):155503, 2005 Apr 22 - Who cited this? | PubMed ID: 15904159 | Fulltext

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

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Tsolakidis A and Kaxiras E

The journal of physical chemistry. A 109(10):2373-80, 2005 Mar 17 - Who cited this? | PubMed ID: 16839008 | Fulltext

Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: subsurface segregation versus intermixing.

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Zhu W, Weitering HH, Wang EG, Kaxiras E, and Zhang Z

Physical review letters 93(12):126102, 2004 Sep 17 - Who cited this? | PubMed ID: 15447282 | Fulltext

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

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Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, and Karplus M

Journal of computational chemistry 24(5):565-81, 2003 Apr 15 - Who cited this? | PubMed ID: 12632471 | Fulltext

Can vacancies lubricate dislocation motion in aluminum?.

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Lu G and Kaxiras E

Physical review letters 89(10):105501, 2002 Sep 2 - Who cited this? | PubMed ID: 12225204 | Fulltext

Quantum mechanics simulation of protein dynamics on long timescale.

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Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, and Yang W

Proteins 44(4):484-9, 2001 Sep 1 - Who cited this? | PubMed ID: 11484226 | Fulltext

Hydrogen-enhanced local plasticity in aluminum: an ab initio study.

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Lu G, Zhang Q, Kioussis N, and Kaxiras E

Physical review letters 87(9):095501, 2001 Aug 27 - Who cited this? | PubMed ID: 11531572 | Fulltext

Thermodynamics of C incorporation on Si(100) from ab initio calculations.

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Remediakis IN, Kaxiras E, and Kelires PC

Physical review letters 86(20):4556-9, 2001 May 14 - Who cited this? | PubMed ID: 11384282 | Fulltext

The chemical nature of surface point defects on MoO3(010): adsorption of hydrogen and methyl.

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Chen M, Friend CM, and Kaxiras E

Journal of the American Chemical Society 123(10):2224-30, 2001 Mar 14 - Who cited this? | PubMed ID: 11456868 | Fulltext

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