Efthimios Kaxiras - Publications

Affiliations: 
Physics Harvard University, Cambridge, MA, United States 
Area:
Computational physics and materials science
Website:
http://www.seas.harvard.edu/ekaxiras/

221 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yoo H, Engelke R, Carr S, Fang S, Zhang K, Cazeaux P, Sung SH, Hovden R, Tsen AW, Taniguchi T, Watanabe K, Yi GC, Kim M, Luskin M, Tadmor EB, ... Kaxiras E, et al. Atomic and electronic reconstruction at the van der Waals interface in twisted bilayer graphene. Nature Materials. PMID 30988451 DOI: 10.1038/s41563-019-0346-z  0.48
2017 Cubuk ED, Malone BD, Onat B, Waterland A, Kaxiras E. Representations in neural network based empirical potentials. The Journal of Chemical Physics. 147: 024104. PMID 28711053 DOI: 10.1063/1.4990503  0.8
2016 Zhou Y, Chen W, Cui P, Zeng J, Lin Z, Kaxiras E, Zhang Z. Enhancing the hydrogen activation reactivity of non-precious metal substrates via confined catalysis underneath graphene. Nano Letters. PMID 27588556 DOI: 10.1021/acs.nanolett.6b02052  1
2016 Qi S, Qiao Z, Deng X, Cubuk ED, Chen H, Zhu W, Kaxiras E, Zhang SB, Xu X, Zhang Z. High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators. Physical Review Letters. 117: 056804. PMID 27517787 DOI: 10.1103/PhysRevLett.117.056804  0.52
2016 Islam MM, Kolesov G, Verstraelen T, Kaxiras E, van Duin AC. eReaxFF: A Pseudo-Classical Treatment of Explicit Electrons within Reactive Force Field Simulations. Journal of Chemical Theory and Computation. PMID 27399177 DOI: 10.1021/acs.jctc.6b00432  1
2016 Huang D, Webb TA, Song CL, Chang CZ, Moodera JS, Kaxiras E, Hoffman JE. Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation. Nano Letters. PMID 27282020 DOI: 10.1021/acs.nanolett.6b01163  1
2016 Heller EJ, Yang Y, Kocia L, Chen W, Fang S, Borunda M, Kaxiras E. Theory of Graphene Raman Scattering. Acs Nano. PMID 26799915 DOI: 10.1021/acsnano.5b07676  1
2016 Personick ML, Montemore MM, Kaxiras E, Madix RJ, Biener J, Friend CM. Catalyst design for enhanced sustainability through fundamental surface chemistry. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 374. PMID 26755756 DOI: 10.1098/rsta.2015.0077  1
2016 Schoenholz SS, Cubuk ED, Sussman DM, Kaxiras E, Liu AJ. A structural approach to relaxation in glassy liquids Nature Physics. DOI: 10.1038/nphys3644  1
2015 Kolesov G, Grånäs O, Hoyt R, Vinichenko D, Kaxiras E. Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications. Journal of Chemical Theory and Computation. PMID 26680129 DOI: 10.1021/acs.jctc.5b00969  1
2015 Perez D, Cubuk ED, Waterland A, Kaxiras E, Voter AF. Long-time dynamics through parallel trajectory splicing. Journal of Chemical Theory and Computation. PMID 26605853 DOI: 10.1021/acs.jctc.5b00916  1
2015 Kolesov G, Vinichenko D, Tritsaris GA, Friend CM, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C-H Acidity Mechanism of Methoxy Photo-oxidation on Titania. The Journal of Physical Chemistry Letters. 6: 1624-7. PMID 26263325 DOI: 10.1021/acs.jpclett.5b00429  0.32
2015 Cubuk ED, Schoenholz SS, Rieser JM, Malone BD, Rottler J, Durian DJ, Kaxiras E, Liu AJ. Identifying structural flow defects in disordered solids using machine-learning methods. Physical Review Letters. 114: 108001. PMID 25815967 DOI: 10.1103/PhysRevLett.114.108001  1
2015 Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, van Duin AC. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. Physical Chemistry Chemical Physics : Pccp. 17: 3832-40. PMID 25559797 DOI: 10.1039/c4cp05198j  1
2015 Huang D, Song CL, Webb TA, Fang S, Chang CZ, Moodera JS, Kaxiras E, Hoffman JE. Revealing the Empty-State Electronic Structure of Single-Unit-Cell FeSe/SrTiO3 Physical Review Letters. 115. DOI: 10.1103/PhysRevLett.115.017002  1
2015 Fang S, Kuate Defo R, Shirodkar SN, Lieu S, Tritsaris GA, Kaxiras E. Ab initio tight-binding Hamiltonian for transition metal dichalcogenides Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/PhysRevB.92.205108  1
2015 Chen W, Cui P, Zhu W, Kaxiras E, Gao Y, Zhang Z. Atomistic mechanisms for bilayer growth of graphene on metal substrates Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/PhysRevB.91.045408  1
2015 Kolesov G, Vinichenko D, Tritsaris GA, Friend CM, Kaxiras E. Anatomy of the photochemical reaction: Excited-state dynamics reveals the C-H acidity mechanism of methoxy photo-oxidation on titania Journal of Physical Chemistry Letters. 6: 1624-1627. DOI: 10.1021/acs.jpclett.5b00429  1
2015 Hiebel F, Montemore MM, Kaxiras E, Friend CM. Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1×2) Surface Science. DOI: 10.1016/j.susc.2015.09.018  1
2014 Malone BD, Gali A, Kaxiras E. First principles study of point defects in SnS. Physical Chemistry Chemical Physics : Pccp. 16: 26176-83. PMID 25363023 DOI: 10.1039/c4cp03010a  1
2014 Cubuk ED, Kaxiras E. Theory of structural transformation in lithiated amorphous silicon. Nano Letters. 14: 4065-70. PMID 24911996 DOI: 10.1021/nl5015525  1
2014 Yu L, Lee YH, Ling X, Santos EJ, Shin YC, Lin Y, Dubey M, Kaxiras E, Kong J, Wang H, Palacios T. Graphene/MoS2 hybrid technology for large-scale two-dimensional electronics. Nano Letters. 14: 3055-63. PMID 24810658 DOI: 10.1021/nl404795z  1
2014 Zhang G, Li X, Wu G, Wang J, Culcer D, Kaxiras E, Zhang Z. Quantum phase transitions and topological proximity effects in graphene nanoribbon heterostructures. Nanoscale. 6: 3259-67. PMID 24509485 DOI: 10.1039/c3nr05284b  1
2014 Lee CH, Schiros T, Santos EJ, Kim B, Yager KG, Kang SJ, Lee S, Yu J, Watanabe K, Taniguchi T, Hone J, Kaxiras E, Nuckolls C, Kim P. Epitaxial growth of molecular crystals on van der waals substrates for high-performance organic electronics. Advanced Materials (Deerfield Beach, Fla.). 26: 2812-7. PMID 24458727 DOI: 10.1002/adma.201304973  1
2014 Wang WL, Santos EJ, Jiang B, Cubuk ED, Ophus C, Centeno A, Pesquera A, Zurutuza A, Ciston J, Westervelt R, Kaxiras E. Direct observation of a long-lived single-atom catalyst chiseling atomic structures in graphene. Nano Letters. 14: 450-5. PMID 24447230 DOI: 10.1021/nl403327u  1
2014 Cheng J, Wang WL, Mosallaei H, Kaxiras E. Surface plasmon engineering in graphene functionalized with organic molecules: a multiscale theoretical investigation. Nano Letters. 14: 50-6. PMID 24283513 DOI: 10.1021/nl403005s  1
2014 Randles A, Kaxiras E. A spatio-temporal coupling method to reduce the time-to-solution of cardiovascular simulations Proceedings of the International Parallel and Distributed Processing Symposium, Ipdps. 593-602. DOI: 10.1109/IPDPS.2014.68  1
2014 Tritsaris GA, Malone BD, Kaxiras E. Structural stability and electronic properties of low-index surfaces of SnS Journal of Applied Physics. 115. DOI: 10.1063/1.4874775  1
2014 Monachon C, Schusteritsch G, Kaxiras E, Weber L. Qualitative link between work of adhesion and thermal conductance of metal/diamond interfaces Journal of Applied Physics. 115. DOI: 10.1063/1.4869668  1
2014 Tritsaris GA, Vinichenko D, Kolesov G, Friend CM, Kaxiras E. Dynamics of the photogenerated hole at the rutile TiO2(110)/water interface: A nonadiabatic simulation study Journal of Physical Chemistry C. 118: 27393-27401. DOI: 10.1021/jp508557w  1
2014 Randles A, Kaxiras E. Parallel in time approximation of the lattice Boltzmann method for laminar flows Journal of Computational Physics. 270: 577-586. DOI: 10.1016/j.jcp.2014.04.006  1
2013 Santos EJ, Kaxiras E. Electrically driven tuning of the dielectric constant in MoS2 layers. Acs Nano. 7: 10741-6. PMID 24215099 DOI: 10.1021/nn403738b  1
2013 Tritsaris GA, Kaxiras E, Meng S, Wang E. Adsorption and diffusion of lithium on layered silicon for Li-ion storage. Nano Letters. 13: 2258-63. PMID 23611247 DOI: 10.1021/nl400830u  1
2013 Cubuk ED, Wang WL, Zhao K, Vlassak JJ, Suo Z, Kaxiras E. Morphological evolution of Si nanowires upon lithiation: a first-principles multiscale model. Nano Letters. 13: 2011-5. PMID 23541144 DOI: 10.1021/nl400132q  1
2013 Santos EJ, Kaxiras E. Electric-field dependence of the effective dielectric constant in graphene. Nano Letters. 13: 898-902. PMID 23339637 DOI: 10.1021/nl303611v  1
2013 Chen W, Santos EJ, Zhu W, Kaxiras E, Zhang Z. Tuning the electronic and chemical properties of monolayer MoS2 adsorbed on transition metal substrates. Nano Letters. 13: 509-14. PMID 23320793 DOI: 10.1021/nl303909f  1
2013 Keyes DE, McInnes LC, Woodward C, Gropp W, Myra E, Pernice M, Bell J, Brown J, Clo A, Connors J, Constantinescu E, Estep D, Evans K, Farhat C, Hakim A, ... ... Kaxiras E, et al. Multiphysics simulations: Challenges and opportunities International Journal of High Performance Computing Applications. 27: 4-83. DOI: 10.1177/1094342012468181  1
2013 Waterland A, Angelino E, Cubuk ED, Kaxiras E, Adams RP, Appavoo J, Seltzer M. Computational caches Acm International Conference Proceeding Series. DOI: 10.1145/2485732.2485749  1
2013 Randles AP, Kale V, Hammond J, Gropp W, Kaxiras E. Performance analysis of the lattice Boltzmann model beyond Navier-Stokes Proceedings - Ieee 27th International Parallel and Distributed Processing Symposium, Ipdps 2013. 1063-1074. DOI: 10.1109/IPDPS.2013.109  1
2013 Malone BD, Kaxiras E. Quasiparticle band structures and interface physics of SnS and GeS Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.245312  1
2013 Wang WL, Kaxiras E. Efficient calculation of the effective single-particle potential and its application in electron microscopy Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.085103  1
2013 Tritsaris GA, Malone BD, Kaxiras E. Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study Journal of Applied Physics. 113. DOI: 10.1063/1.4811455  1
2013 Peters Randles A, Bächer M, Pfister H, Kaxiras E. A lattice Boltzmann simulation of hemodynamics in a patient-specific aortic coarctation model Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 7746: 17-25. DOI: 10.1007/978-3-642-36961-2_3  1
2012 Hsu CW, Fyta M, Lakatos G, Melchionna S, Kaxiras E. Ab initio determination of coarse-grained interactions in double-stranded DNA. The Journal of Chemical Physics. 137: 105102. PMID 22979896 DOI: 10.1063/1.4748105  1
2012 Zhao K, Tritsaris GA, Pharr M, Wang WL, Okeke O, Suo Z, Vlassak JJ, Kaxiras E. Reactive flow in silicon electrodes assisted by the insertion of lithium. Nano Letters. 12: 4397-403. PMID 22830634 DOI: 10.1021/nl302261w  1
2012 Papamokos GV, Tziatzos G, Papageorgiou DG, Georgatos SD, Politou AS, Kaxiras E. Structural role of RKS motifs in chromatin interactions: a molecular dynamics study of HP1 bound to a variably modified histone tail. Biophysical Journal. 102: 1926-33. PMID 22768949 DOI: 10.1016/j.bpj.2012.03.030  1
2012 Wang WL, Bhandari S, Yi W, Bell DC, Westervelt R, Kaxiras E. Direct imaging of atomic-scale ripples in few-layer graphene. Nano Letters. 12: 2278-82. PMID 22468740 DOI: 10.1021/nl300071y  1
2012 Bisson M, Bernaschi M, Melchionna S, Succi S, Kaxiras E. Multiscale hemodynamics using GPU clusters Communications in Computational Physics. 11: 48-64. DOI: 10.4208/cicp.210910.250311a  1
2012 Zhao K, Pharr M, Wan Q, Wang WL, Kaxiras E, Vlassak JJ, Suo Z. Concurrent reaction and plasticity during initial lithiation of crystalline silicon in lithium-ion batteries Journal of the Electrochemical Society. 159: A238-A243. DOI: 10.1149/2.020203jes  1
2012 Schusteritsch G, Kaxiras E. Sulfur-induced embrittlement of nickel: A first-principles study Modelling and Simulation in Materials Science and Engineering. 20. DOI: 10.1088/0965-0393/20/6/065007  1
2012 Tritsaris GA, Mathioudakis C, Kelires PC, Kaxiras E. Optical and elastic properties of diamond-like carbon with metallic inclusions: A theoretical study Journal of Applied Physics. 112. DOI: 10.1063/1.4765721  1
2012 Tritsaris GA, Zhao K, Okeke OU, Kaxiras E. Diffusion of lithium in bulk amorphous silicon: A theoretical study Journal of Physical Chemistry C. 116: 22212-22216. DOI: 10.1021/jp307221q  1
2012 Ren J, Meng S, Kaxiras E. Theoretical investigation of the C 60/copper phthalocyanine organic photovoltaic heterojunction Nano Research. 5: 248-257. DOI: 10.1007/s12274-012-0204-7  1
2012 Vörös M, Gali A, Kaxiras E, Frauenheim T, Knaup JM. Identification of defects at the interface between 3C-SiC quantum dots and a SiO 2 embedding matrix Physica Status Solidi (B) Basic Research. 249: 360-367. DOI: 10.1002/pssb.201100527  1
2011 Kühne TD, Pascal TA, Kaxiras E, Jung Y. New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. The Journal of Physical Chemistry Letters. 2: 105-13. PMID 26295528 DOI: 10.1021/jz101391r  0.48
2011 Katono M, Bessho T, Meng S, Humphry-Baker R, Rothenberger G, Zakeeruddin SM, Kaxiras E, Grätzel M. D-Ï€-A dye system containing cyano-benzoic acid as anchoring group for dye-sensitized solar cells. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 14248-52. PMID 21999751 DOI: 10.1021/la203104v  1
2011 Zhao K, Wang WL, Gregoire J, Pharr M, Suo Z, Vlassak JJ, Kaxiras E. Lithium-assisted plastic deformation of silicon electrodes in lithium-ion batteries: a first-principles theoretical study. Nano Letters. 11: 2962-7. PMID 21692465 DOI: 10.1021/nl201501s  1
2011 Ren J, Meng S, Wang YL, Ma XC, Xue QK, Kaxiras E. Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene. The Journal of Chemical Physics. 134: 194706. PMID 21599081 DOI: 10.1063/1.3590277  1
2011 Melchionna S, Kaxiras E, Bernaschi M, Succi S. Endothelial shear stress from large-scale blood flow simulations. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 369: 2354-61. PMID 21536583 DOI: 10.1098/rsta.2011.0042  1
2011 Haubrich J, Kaxiras E, Friend CM. The role of surface and subsurface point defects for chemical model studies on TiO2: a first-principles theoretical study of formaldehyde bonding on rutile TiO2(110). Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 4496-506. PMID 21433119 DOI: 10.1002/chem.201002588  1
2011 Mao Y, Wang WL, Wei D, Kaxiras E, Sodroski JG. Graphene structures at an extreme degree of buckling. Acs Nano. 5: 1395-400. PMID 21222462 DOI: 10.1021/nn103153x  1
2011 Knaup JM, Li H, Vlassak JJ, Kaxiras E. Bottom-up modeling of the elastic properties of organosilicate glasses and their relation to composition and network defects Materials Research Society Symposium Proceedings. 1297: 17-22. DOI: 10.1557/opl.2011.652  1
2011 Maze JR, Gali A, Togan E, Chu Y, Trifonov A, Kaxiras E, Lukin MD. Group theoretical analysis of nitrogen-vacancy center's energy levels and selection rules Materials Research Society Symposium Proceedings. 1282: 95-101. DOI: 10.1557/opl.2011.310  1
2011 Lin MW, Ling C, Agapito LA, Kioussis N, Zhang Y, Cheng MMC, Wang WL, Kaxiras E, Zhou Z. Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.125411  1
2011 Gali A, Kaxiras E, Zimanyi GT, Meng S. Effect of symmetry breaking on the optical absorption of semiconductor nanoparticles Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/PhysRevB.84.035325  1
2011 Knaup JM, Li H, Vlassak JJ, Kaxiras E. Influence of CH2 content and network defects on the elastic properties of organosilicate glasses Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.054204  1
2011 Heiss M, Conesa-Boj S, Ren J, Tseng HH, Gali A, Rudolph A, Uccelli E, Peiró F, Morante JR, Schuh D, Reiger E, Kaxiras E, Arbiol J, Fontcuberta I Morral A. Direct correlation of crystal structure and optical properties in wurtzite/zinc-blende GaAs nanowire heterostructures Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/PhysRevB.83.045303  1
2011 Maze JR, Gali A, Togan E, Chu Y, Trifonov A, Kaxiras E, Lukin MD. Properties of nitrogen-vacancy centers in diamond: The group theoretic approach New Journal of Physics. 13. DOI: 10.1088/1367-2630/13/2/025025  1
2011 Baker TA, Xu B, Jensen SC, Friend CM, Kaxiras E. Role of defects in propene adsorption and reaction on a partially O-covered Au(111) surface Catalysis Science and Technology. 1: 1166-1174. DOI: 10.1039/c1cy00076d  1
2011 Kühne TD, Pascal TA, Kaxiras E, Jung Y. New insights into the structure of the vapor/water interface from large-scale first-principles simulations Journal of Physical Chemistry Letters. 2: 105-113. DOI: 10.1021/jz101391r  1
2011 Meng S, Kaxiras E, Nazeeruddin MK, Grätzel M. Design of dye acceptors for photovoltaics from first-principles calculations Journal of Physical Chemistry C. 115: 9276-9282. DOI: 10.1021/jp201646q  1
2011 Xu B, Haubrich J, Baker TA, Kaxiras E, Friend CM. Theoretical study of O-assisted selective coupling of methanol on Au(111) Journal of Physical Chemistry C. 115: 3703-3708. DOI: 10.1021/jp110835w  1
2011 Li H, Knaup JM, Kaxiras E, Vlassak JJ. Stiffening of organosilicate glasses by organic cross-linking Acta Materialia. 59: 44-52. DOI: 10.1016/j.actamat.2010.08.015  1
2010 Agapito LA, Kioussis N, Kaxiras E. Electric-field control of magnetism in graphene quantum dots: Ab initio calculations. Physical Review. B, Condensed Matter and Materials Physics. 82: 201411. PMID 21765631 DOI: 10.1103/PhysRevB.82.201411  1
2010 Chen HP, Kalia RK, Kaxiras E, Lu G, Nakano A, Nomura K, van Duin AC, Vashishta P, Yuan Z. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters. 104: 155502. PMID 20481998 DOI: 10.1103/PhysRevLett.104.155502  1
2010 Meng S, Kaxiras E. Electron and hole dynamics in dye-sensitized solar cells: influencing factors and systematic trends. Nano Letters. 10: 1238-47. PMID 20353199 DOI: 10.1021/nl100442e  1
2010 Knaup JM, Li H, Vlassak JJ, Kaxiras E. Elastic properties of dense organosilicate glasses dependent on the C/Si ratio Materials Science Forum. 645: 267-270. DOI: 10.4028/www.scientific.net/MSF.645-648.267  1
2010 Peters A, Melchionna S, Kaxiras E, Lätt J, Sircar J, Bernaschi M, Bisson M, Succi S. Multiscale simulation of cardiovascular flows on the IBM Blue Gene/P: Full heart-circulation system at near red-blood cell resolution 2010 Acm/Ieee International Conference For High Performance Computing, Networking, Storage and Analysis, Sc 2010. DOI: 10.1109/SC.2010.33  1
2010 Wang YL, Ren J, Song CL, Jiang YP, Wang LL, He K, Chen X, Jia JF, Meng S, Kaxiras E, Xue QK, Ma XC. Selective adsorption and electronic interaction of F16 CuPc on epitaxial graphene Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/PhysRevB.82.245420  1
2010 Chang CL, Sankaranarayanan SKRS, Ruzmetov D, Engelhard MH, Kaxiras E, Ramanathan S. Compositional tuning of ultrathin surface oxides on metal and alloy substrates using photons: Dynamic simulations and experiments Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.085406  1
2010 Wang WL, Kaxiras E. Graphene hydrate: Theoretical prediction of a new insulating form of graphene New Journal of Physics. 12. DOI: 10.1088/1367-2630/12/12/125012  1
2010 Ren J, Kaxiras E, Meng S. Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field Molecular Physics. 108: 1829-1844. DOI: 10.1080/00268976.2010.491489  1
2010 Baker TA, Friend CM, Kaxiras E. Local bonding effects in the oxidation of CO on oxygen-covered Au(111) from ab initio molecular dynamics simulations Journal of Chemical Theory and Computation. 6: 279-287. DOI: 10.1021/ct9004596  1
2010 Manousakis E, Ren J, Meng S, Kaxiras E. Is the nature of magnetic order in copper-oxides and in iron-pnictides different? Solid State Communications. 150: 62-65. DOI: 10.1016/j.ssc.2009.10.005  1
2010 Melchionna S, Bernaschi M, Succi S, Kaxiras E, Rybicki FJ, Mitsouras D, Coskun AU, Feldman CL. Hydrokinetic approach to large-scale cardiovascular blood flow Computer Physics Communications. 181: 462-472. DOI: 10.1016/j.cpc.2009.10.017  1
2010 Baker TA, Kaxiras E, Friend CM. Insights from theory on the relationship between surface reactivity and gold atom release Topics in Catalysis. 53: 365-377. DOI: 10.1007/s11244-010-9446-3  1
2010 Quek SY, Kaxiras E. Applications of thin film oxides in catalysis Thin Film Metal-Oxides: Fundamentals and Applications in Electronics and Energy. 281-301. DOI: 10.1007/978-1-4419-0664-9_9  1
2010 Knaup JM, V?orös M, Deák P, Gali A, Frauenheim T, Kaxiras E. Annealing simulations to determine the matrix interface structure of SiC quantum dots embedded in SiO2 Physica Status Solidi (C) Current Topics in Solid State Physics. 7: 407-410. DOI: 10.1002/pssc.200982428  1
2010 Bemaschi M, Fatica M, Melchionna S, Succi S, Kaxiras E. A flexible high-performance Lattice boltzmann GPU code for the simulations of fluid flows in complex geometries Concurrency Computation Practice and Experience. 22: 1-14. DOI: 10.1002/cpe.1466  1
2009 Wang WL, Yazyev OV, Meng S, Kaxiras E. Topological frustration in graphene nanoflakes: magnetic order and spin logic devices. Physical Review Letters. 102: 157201. PMID 19518670 DOI: 10.1103/PhysRevLett.102.157201  1
2009 Kotsalis EM, Walther JH, Kaxiras E, Koumoutsakos P. Control algorithm for multiscale flow simulations of water. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 79: 045701. PMID 19518294 DOI: 10.1103/PhysRevE.79.045701  1
2009 Sankaranarayanan SK, Kaxiras E, Ramanathan S. Atomistic simulation of field enhanced oxidation of Al (100) beyond the mott potential. Physical Review Letters. 102: 095504. PMID 19392533 DOI: 10.1103/PhysRevLett.102.095504  1
2009 Gali A, Kaxiras E. Comment on "ab initio electronic and optical properties of the N-V- center in diamond". Physical Review Letters. 102: 149703; discussion 1. PMID 19392497 DOI: 10.1103/PhysRevLett.102.149703  1
2009 Melchionna S, Bernaschi M, Fyta M, Kaxiras E, Succi S. Quantized biopolymer translocation through nanopores: departure from simple scaling. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 79: 030901. PMID 19391890 DOI: 10.1103/PhysRevE.79.030901  1
2009 Lekka ChE, Ren J, Meng S, Kaxiras E. Structural, electronic, and optical properties of representative Cu-flavonoid complexes. The Journal of Physical Chemistry. B. 113: 6478-83. PMID 19358539 DOI: 10.1021/jp807948z  1
2009 Baker TA, Friend CM, Kaxiras E. Effects of chlorine and oxygen coverage on the structure of the Au(111) surface. The Journal of Chemical Physics. 130: 084701. PMID 19256613 DOI: 10.1063/1.3077314  1
2009 Gali A, Janzén E, Deák P, Kresse G, Kaxiras E. Theory of Spin-Conserving Excitation of the N-V-Center in Diamond Physical Review Letters. 103. DOI: 10.1103/PhysRevLett.103.186404  1
2009 Chen H, Zhu W, Kaxiras E, Zhang Z. Optimization of Mn doping in group-IV-based dilute magnetic semiconductors by electronic codopants Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/PhysRevB.79.235202  1
2009 Fyta M, Melchionna S, Bernaschi M, Kaxiras E, Succi S. Numerical simulation of conformational variability in biopolymer translocation through wide nanopores Journal of Statistical Mechanics: Theory and Experiment. 2009. DOI: 10.1088/1742-5468/2009/06/P06009  1
2009 Sankaranarayanan SKRS, Kaxiras E, Ramanathan S. Electric field tuning of oxygen stoichiometry at oxide surfaces: Molecular dynamics simulations studies of zirconia Energy and Environmental Science. 2: 1196-1204. DOI: 10.1039/b913154j  1
2009 Baker TA, Xu B, Liu X, Kaxiras E, Friend CM. Nature of oxidation of the Au(111) surface: Experimental and theoretical investigation Journal of Physical Chemistry C. 113: 16561-16564. DOI: 10.1021/jp9052192  1
2009 Baker TA, Friend CM, Kaxiras E. Atomic oxygen adsorption on Au(111) surfaces with defectsc Journal of Physical Chemistry C. 113: 3232-3238. DOI: 10.1021/jp806952z  1
2009 Bell DC, Wang WL, Kaxiras E. High resolution sculpting and imaging for graphene nano-structures Microscopy and Microanalysis. 15: 1166-1167. DOI: 10.1017/S143192760909775X  1
2009 Bernaschi M, Melchionna S, Succi S, Fyta M, Kaxiras E, Sircar JK. MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations Computer Physics Communications. 180: 1495-1502. DOI: 10.1016/j.cpc.2009.04.001  1
2009 Rybicki FJ, Melchionna S, Mitsouras D, Coskun AU, Whitmore AG, Steigner M, Nallamshetty L, Welt FG, Bernaschi M, Borkin M, Sircar J, Kaxiras E, Succi S, Stone PH, Feldman CL. Prediction of coronary artery plaque progression and potential rupture from 320-detector row prospectively ECG-gated single heart beat CT angiography: Lattice Boltzmann evaluation of endothelial shear stress International Journal of Cardiovascular Imaging. 25: 289-299. DOI: 10.1007/s10554-008-9418-x  1
2009 Kaxiras E, Succi S. Multiscale simulations of complex systems: Computation meets reality Lecture Notes in Computational Science and Engineering. 68: 59-65. DOI: 10.1007/978-1-4020-9741-6_6  1
2009 Meng S, Kaxiras E. Interaction of DNA with CNTs: Properties and Prospects for Electronic Sequencing Biosensing Using Nanomaterials. 67-96. DOI: 10.1002/9780470447734.ch3  1
2008 Mo Y, Zhu W, Kaxiras E, Zhang Z. Electronic nature of step-edge barriers against adatom descent on transition-metal surfaces. Physical Review Letters. 101: 216101. PMID 19113426 DOI: 10.1103/PhysRevLett.101.216101  1
2008 Baker TA, Friend CM, Kaxiras E. Chlorine interaction with defects on the Au(111) surface: a first-principles theoretical investigation. The Journal of Chemical Physics. 129: 104702. PMID 19044933 DOI: 10.1063/1.2975329  1
2008 Fyta M, Melchionna S, Succi S, Kaxiras E. Hydrodynamic correlations in the translocation of a biopolymer through a nanopore: theory and multiscale simulations. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 78: 036704. PMID 18851186 DOI: 10.1103/PhysRevE.78.036704  1
2008 Meng S, Ren J, Kaxiras E. Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: enhanced light absorption and ultrafast electron injection. Nano Letters. 8: 3266-72. PMID 18788788 DOI: 10.1021/nl801644d  1
2008 Meng S, Kaxiras E. Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations. The Journal of Chemical Physics. 129: 054110. PMID 18698891 DOI: 10.1063/1.2960628  1
2008 Meng S, Kaxiras E. Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents. Biophysical Journal. 95: 4396-402. PMID 18676639 DOI: 10.1529/biophysj.108.135756  1
2008 Zonios G, Dimou A, Bassukas I, Galaris D, Tsolakidis A, Kaxiras E. Melanin absorption spectroscopy: new method for noninvasive skin investigation and melanoma detection. Journal of Biomedical Optics. 13: 014017. PMID 18315375 DOI: 10.1117/1.2844710  1
2008 Baker TA, Friend CM, Kaxiras E. Nature of Cl bonding on the Au(111) surface: evidence of a mainly covalent interaction. Journal of the American Chemical Society. 130: 3720-1. PMID 18314988 DOI: 10.1021/ja7109234  1
2008 Bernaschi M, Melchionna S, Succi S, Fyta M, Kaxiras E. Quantized current blockade and hydrodynamic correlations in biopolymer translocation through nanopores: evidence from multiscale simulations. Nano Letters. 8: 1115-9. PMID 18302329 DOI: 10.1021/nl073251f  1
2008 Gao W, Baker TA, Zhou L, Pinnaduwage DS, Kaxiras E, Friend CM. Chlorine adsorption on Au(111): chlorine overlayer or surface chloride? Journal of the American Chemical Society. 130: 3560-5. PMID 18290645 DOI: 10.1021/ja077989a  1
2008 Zhu W, Zhang Z, Kaxiras E. Dopant-assisted concentration enhancement of substitutional Mn in Si and Ge. Physical Review Letters. 100: 027205. PMID 18232917 DOI: 10.1103/PhysRevLett.100.027205  1
2008 Ren J, Meng S, Lekka ChE, Kaxiras E. Complexation of flavonoids with iron: structure and optical signatures. The Journal of Physical Chemistry. B. 112: 1845-50. PMID 18211058 DOI: 10.1021/jp076881e  1
2008 Yazyev OV, Wang WL, Meng S, Kaxiras E. Comment on graphene nanoflakes with large spin: broken-symmetry states. Nano Letters. 8: 766. PMID 18205428 DOI: 10.1021/nl073364z  1
2008 Chan TL, Tiago ML, Kaxiras E, Chelikowsky JR. Size limits on doping phosphorus into silicon nanocrystals. Nano Letters. 8: 596-600. PMID 18154366 DOI: 10.1021/nl072997a  1
2008 Wang WL, Meng S, Kaxiras E. Graphene nanoFlakes with large spin. Nano Letters. 8: 241-5. PMID 18052302 DOI: 10.1021/nl072548a  1
2008 Meng S, Kaxiras E. Theoretical models of eumelanin protomolecules and their optical properties. Biophysical Journal. 94: 2095-105. PMID 17993493 DOI: 10.1529/biophysj.107.121087  1
2008 Fyta M, Sircar J, Kaxiras E, Melchionna S, Bernaschi M, Succi S. Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations International Journal For Multiscale Computational Engineering. 6: 25-37. DOI: 10.1615/IntJMultCompEng.v6.i1.30  1
2008 Fyta M, Kaxiras E, Melchionna S, Succi S. Multiscale simulation of nanobiological flows Computing in Science and Engineering. 10: 10-19. DOI: 10.1109/MCSE.2008.100  1
2008 Bernaschi M, Succi S, Fyta M, Kaxiras E, Melchionna S, Sircar JK. MUPHY: A parallel high performance MUlti PHYsics/scale code Ipdps Miami 2008 - Proceedings of the 22nd Ieee International Parallel and Distributed Processing Symposium, Program and Cd-Rom. DOI: 10.1109/IPDPS.2008.4536464  1
2008 Manousakis E, Ren J, Meng S, Kaxiras E. Effective Hamiltonian for FeAs-based superconductors Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/PhysRevB.78.205112  1
2008 Gali A, Fyta M, Kaxiras E. Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/PhysRevB.77.155206  1
2008 Vashishta P, Kalia RK, Nakano A, Kaxiras E, Grama A, Lu G, Eidenbenz S, Voter AF, Hood RQ, Moriarty JA, Yang LH. Hierarchical petascale simulation framework for stress corrosion cracking Journal of Physics: Conference Series. 125. DOI: 10.1088/1742-6596/125/1/012060  1
2008 Deng X, Quek SY, Biener MM, Biener J, Kang DH, Schalek R, Kaxiras E, Friend CM. Selective thermal reduction of single-layer MoO3 nanostructures on Au(1 1 1) Surface Science. 602: 1166-1174. DOI: 10.1016/j.susc.2008.01.014  1
2007 Meng S, Kaxiras E, Zhang Z. Water wettability of close-packed metal surfaces. The Journal of Chemical Physics. 127: 244710. PMID 18163698 DOI: 10.1063/1.2804871  1
2007 Wissner-Gross AD, Kaxiras E. Diamond stabilization of ice multilayers at human body temperature. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 76: 020501. PMID 17929997 DOI: 10.1103/PhysRevE.76.020501  1
2007 Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, Kaxiras E. Structure of incommensurate gold sulfide monolayer on Au(111). The Journal of Chemical Physics. 127: 104704. PMID 17867766 DOI: 10.1063/1.2770731  1
2007 Meng S, Wang WL, Maragakis P, Kaxiras E. Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance. Nano Letters. 7: 2312-6. PMID 17608443 DOI: 10.1021/nl070953w  1
2007 Mo Y, Kaxiras E. Semiconducting cyanide-transition-metal nanotubes. Small (Weinheim An Der Bergstrasse, Germany). 3: 1253-8. PMID 17506041 DOI: 10.1002/smll.200700033  1
2007 Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. Negative differential resistance in transport through organic molecules on silicon. Physical Review Letters. 98: 066807. PMID 17358971 DOI: 10.1103/PhysRevLett.98.066807  1
2007 Meng S, Kaxiras E, Zhang Z. Metal-diboride nanotubes as high-capacity hydrogen storage media. Nano Letters. 7: 663-7. PMID 17316056 DOI: 10.1021/nl062692g  1
2007 Meng S, Maragakis P, Papaloukas C, Kaxiras E. DNA nucleoside interaction and identification with carbon nanotubes. Nano Letters. 7: 45-50. PMID 17212438 DOI: 10.1021/nl0619103  1
2007 Melchionna S, Fyta MG, Kaxiras E, Succi S. Exploring DNA translocation through a nanopore via a multiscale lattice-Boltzmann molecular-dynamics methodology International Journal of Modern Physics C. 18: 685-692. DOI: 10.1142/S0129183107010942  1
2007 Barnett RL, Maragakis P, Turner A, Fyta M, Kaxiras E. Multiscale model of electronic behavior and localization in stretched dry DNA Journal of Materials Science. 42: 8894-8903. DOI: 10.1007/s10853-007-1901-6  1
2007 Fyta M, Melchionna S, Kaxiras E, Succi S. Multiscale modeling of biopolymer translocation through a nanopore Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 4487: 786-793.  1
2006 Kaxiras E, Tsolakidis A, Zonios G, Meng S. Structural model of eumelanin. Physical Review Letters. 97: 218102. PMID 17155775 DOI: 10.1103/PhysRevLett.97.218102  1
2006 Meng S, Zhang Z, Kaxiras E. Tuning solid surfaces from hydrophobic to superhydrophilic by submonolayer surface modification. Physical Review Letters. 97: 036107. PMID 16907519 DOI: 10.1103/PhysRevLett.97.036107  1
2006 Quek SY, Biener MM, Biener J, Bhattacharjee J, Friend CM, Waghmare UV, Kaxiras E. Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111). The Journal of Physical Chemistry. B. 110: 15663-5. PMID 16898708 DOI: 10.1021/jp0641379  1
2006 Zhu W, Kaxiras E. The nature of contact between Pd leads and semiconducting carbon nanotubes. Nano Letters. 6: 1415-9. PMID 16834421 DOI: 10.1021/nl0604311  1
2006 Fyta MG, Melchionna S, Kaxiras E, Succi S. Multiscale coupling of molecular dynamics and hydrodynamics: Application to DNA translocation through a nanopore Multiscale Modeling and Simulation. 5: 1156-1173. DOI: 10.1137/060660576  1
2006 Guo J, Mo Y, Kaxiras E, Zhang Z, Weitering HH. Formation of monatomic Fe chains on vicinal Cu(111) surfaces: An atomistic view Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.193405  1
2006 Lu G, Tadmor EB, Kaxiras E. From electrons to finite elements: A concurrent multiscale approach for metals Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/PhysRevB.73.024108  1
2006 Mitev P, Evangelakis GA, Kaxiras E. Embedded atom method potentials employing a faithful density representation Modelling and Simulation in Materials Science and Engineering. 14: 721-731. DOI: 10.1088/0965-0393/14/4/013  1
2006 Zhu W, Kaxiras E. Schottky barrier formation at a carbon nanotube-metal junction Applied Physics Letters. 89. DOI: 10.1063/1.2405393  1
2006 Quek SY, Friend CM, Kaxiras E. Active role of buried ultrathin oxide layers in adsorption of O2 on Au films Surface Science. 600: 3388-3393. DOI: 10.1016/j.susc.2006.05.060  1
2006 Quek SY, Neaton JB, Hybertsen MS, Kaxiras E, Louie SG. First-principles studies of the electronic structure of cyclopentene on Si(001): Density functional theory and GW calculations Physica Status Solidi (B) Basic Research. 243: 2048-2053. DOI: 10.1002/pssb.200666819  1
2006 Chelikowsky JR, Kaxiras E, Wentzcovitch Center For Computational Materials RM. Theory of spintronic materials Physica Status Solidi (B) Basic Research. 243: 2133-2150. DOI: 10.1002/pssb.200666817  1
2006 Zhu W, Kaxiras E. Electronic structure of Pd-covered (10,0) carbon nanotube Physica Status Solidi (B) Basic Research. 243: 2164-2169. DOI: 10.1002/pssb.200666815  1
2005 Frankcombe TJ, Kroes GJ, Choly NI, Kaxiras E. Orbital-free density functional theory applied to NaAlH4. The Journal of Physical Chemistry. B. 109: 16554-62. PMID 16853104 DOI: 10.1021/jp050191y  1
2005 Tsolakidis A, Kaxiras E. A TDDFT study of the optical response of DNA bases, base pairs, and their tautomers in the gas phase. The Journal of Physical Chemistry. A. 109: 2373-80. PMID 16839008 DOI: 10.1021/jp044729w  1
2005 Mo Y, Varga K, Kaxiras E, Zhang Z. Kinetic pathway for the formation of fe nanowires on stepped Cu111 surfaces. Physical Review Letters. 94: 155503. PMID 15904159  1
2005 Lu G, Kaxiras E. Hydrogen embrittlement of aluminum: the crucial role of vacancies. Physical Review Letters. 94: 155501. PMID 15904157 DOI: 10.1103/PhysRevLett.94.155501  1
2005 Lu G, Maragakis P, Kaxiras E. Carbon nanotube interaction with DNA. Nano Letters. 5: 897-900. PMID 15884890 DOI: 10.1021/nl050354u  1
2005 Mo Y, Varga K, Kaxiras E, Zhang Z. Kinetic pathway for the formation of Fe nanowires on stepped Cu(111) surfaces Physical Review Letters. 94. DOI: 10.1103/PhysRevLett.94.155503  1
2005 Choly N, Lu G, Weinan E, Kaxiras E. Multiscale simulations in simple metals: A density-functional-based methodology Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.094101  1
2005 Barnett R, Demler E, Kaxiras E. Electron-phonon interaction in ultrasmall-radius carbon nanotubes Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/PhysRevB.71.035429  1
2005 Quek SY, Biener MM, Biener J, Friend CM, Kaxiras E. Tuning electronic properties of novel metal oxide nanocrystals using interface interactions: MoO3 monolayers on Au(1 1 1) Surface Science. 577: L71-L77. DOI: 10.1016/j.susc.2005.01.012  1
2005 Barnett R, Demler E, Kaxiras E. Superconducting and charge-density wave instabilities in ultrasmall-radius carbon nanotubes Solid State Communications. 135: 335-339. DOI: 10.1016/j.ssc.2005.04.049  1
2004 Zhu W, Weitering HH, Wang EG, Kaxiras E, Zhang Z. Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: subsurface segregation versus intermixing. Physical Review Letters. 93: 126102. PMID 15447282 DOI: 10.1103/PhysRevLett.93.126102  1
2004 Mo Y, Bazant MZ, Kaxiras E. Sulfur point defects in crystalline and amorphous silicon Physical Review B - Condensed Matter and Materials Physics. 70: 205210-1-205210-10. DOI: 10.1103/PhysRevB.70.205210  1
2004 Remediakis IN, Guedj C, Kelires PC, Grützmacher D, Kaxiras E. Modeling of the carbon-rich c(4 × 4) reconstruction on Si(1 0 0) Surface Science. 554: 90-102. DOI: 10.1016/j.susc.2004.02.016  1
2003 Elstner M, Cui Q, Munih P, Kaxiras E, Frauenheim T, Karplus M. Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis. Journal of Computational Chemistry. 24: 565-81. PMID 12632471 DOI: 10.1002/jcc.10201  1
2003 Remediakis IN, Kaxiras E, Chen M, Friend CM. Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO 3 Journal of Chemical Physics. 118: 6046-6051. DOI: 10.1063/1.1556846  1
2003 Kaxiras E. Simulations of complex systems across multiple length scales Computational Fluid and Solid Mechanics 2003. 13-14. DOI: 10.1016/B978-008044046-0.50006-3  1
2003 Choly N, Kaxiras E. Fast method for force computations in electronic structure calculations Physical Review B - Condensed Matter and Materials Physics. 67: 1551011-1551016.  1
2002 Lu G, Kaxiras E. Can vacancies lubricate dislocation motion in aluminum? Physical Review Letters. 89: 105501. PMID 12225204  1
2002 Maragakis P, Andreev SA, Brumer Y, Reichman DR, Kaxiras E. Adaptive nudged elastic band approach for transition state calculation Journal of Chemical Physics. 117: 4651-4658. DOI: 10.1063/1.1495401  1
2002 Margetis D, Kaxiras E, Elstner M, Frauenheim T, Manaa MR. Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies Journal of Chemical Physics. 117: 788-799. DOI: 10.1063/1.1466830  1
2002 Succi S, Smith G, Kaxiras E. Lattice Boltzmann simulation of reactive microflows over catalytic surfaces Journal of Statistical Physics. 107: 343-366. DOI: 10.1023/A:1014531209244  1
2002 Tadmor EB, Waghmare UV, Smith GS, Kaxiras E. Polarization switching in PbTiO3: An ab initio finite element simulation Acta Materialia. 50: 2989-3002. DOI: 10.1016/S1359-6454(02)00127-1  1
2002 Choly N, Kaxiras E. Kinetic energy density functionals for non-periodic systems Solid State Communications. 121: 281-286. DOI: 10.1016/S0038-1098(01)00500-2  1
2002 Gabrielli A, Succi S, Kaxiras E. A lattice Boltzmann study of reactive microflows Computer Physics Communications. 147: 516-521. DOI: 10.1016/S0010-4655(02)00361-2  1
2002 Maragakis P, Barnett RL, Kaxiras E, Elstner M, Frauenheim T. Electronic structure of overstretched DNA Physical Review B - Condensed Matter and Materials Physics. 66: 2411041-2411044.  1
2002 Lu G, Orlikowski D, Park I, Politano O, Kaxiras E. Energetics of hydrogen impurities in aluminum and their effect on mechanical properties Physical Review B - Condensed Matter and Materials Physics. 65: 641021-641028.  1
2001 Lu G, Zhang Q, Kioussis N, Kaxiras E. Hydrogen-enhanced local plasticity in aluminum: an ab initio study. Physical Review Letters. 87: 095501. PMID 11531572  1
2001 Liu H, Elstner M, Kaxiras E, Frauenheim T, Hermans J, Yang W. Quantum mechanics simulation of protein dynamics on long timescale. Proteins. 44: 484-9. PMID 11484226 DOI: 10.1002/prot.1114  1
2001 Chen M, Friend CM, Kaxiras E. The chemical nature of surface point defects on MoO3(010): adsorption of hydrogen and methyl. Journal of the American Chemical Society. 123: 2224-30. PMID 11456868 DOI: 10.1021/ja994376s  1
2001 Remediakis IN, Kaxiras E, Kelires PC. Thermodynamics of C incorporation on Si(100) from ab initio calculations. Physical Review Letters. 86: 4556-9. PMID 11384282 DOI: 10.1103/PhysRevLett.86.4556  1
2001 Kaxiras E. Guest editor's introduction: Materials science Computing in Science and Engineering. 3: 14. DOI: 10.1109/MCISE.2001.963423  1
2001 Succi S, Filippova O, Smith G, Kaxiras E. Applying the Lattice Boltzmann equation to multiscale fluid problems Computing in Science and Engineering. 3: 26-37. DOI: 10.1109/5992.963425  1
2001 Elstner M, Hobza P, Frauenheim T, Suhai S, Kaxiras E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density functional-theory based treatment Journal of Chemical Physics. 114: 5149-5155. DOI: 10.1063/1.1329889  1
2001 Smith GS, Tadmor EB, Bernstein N, Kaxiras E. Multiscale simulations of silicon nanoindentation Acta Materialia. 49: 4089-4101. DOI: 10.1016/S1359-6454(01)00267-1  1
2001 Lu G, Kioussis N, Bulatov VV, Kaxiras E. Dislocation core properties of aluminum: A first-principles study Materials Science and Engineering A. 309: 142-147. DOI: 10.1016/S0921-5093(00)01711-1  1
2001 Waghmare UV, Kim H, Park IJ, Modine N, Maragakis P, Kaxiras E. HARES: An efficient method for first-principles electronic structure calculations of complex systems Computer Physics Communications. 137: 341-360. DOI: 10.1016/S0010-4655(01)00152-7  1
2001 Starrost F, Kim H, Watson SC, Kaxiras E, Carter EA. Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials Physical Review B - Condensed Matter and Materials Physics. 64: 2351051-23510512.  1
2001 Maragakis P, Soler J, Kaxiras E. Variational finite-difference representation of the kinetic energy operator Physical Review B - Condensed Matter and Materials Physics. 64: 1931011-1931014.  1
2001 Succi S, Gabrielli A, Smith G, Kaxiras E. Chemical efficiency of reactive microflows with heterogeneous catalysis: A lattice Boltzmann study Epj Applied Physics. 16: 71-84.  1
2001 Cui Q, Elstner M, Kaxiras E, Frauenheim T, Karplus M. A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method Journal of Physical Chemistry B. 105: 569-585.  1
2000 Smith GS, Tadmor EB, Kaxiras E. Multiscale simulation of loading and electrical resistance in silicon nanoindentation Physical Review Letters. 84: 1260-3. PMID 11017493  1
2000 Barvosa-Carter W, Bracker AS, Culbertson JC, Nosho BZ, Shanabrook BV, Whitman LJ, Kim H, Modine NA, Kaxiras E. Structure of III-Sb(001) growth surfaces: the role of heterodimers Physical Review Letters. 84: 4649-52. PMID 10990762  1
2000 Lu G, Kioussis N, Bulatov VV, Kaxiras E. The Peierls-Nabarro model revisited Philosophical Magazine Letters. 80: 675-682. DOI: 10.1080/09500830050143778  1
2000 Chen M, Friend CM, Kaxiras E. Density functional theory study of site-specific methyl reaction on MoO3(010): the effects of methyl coverage Journal of Chemical Physics. 112: 9617-9623. DOI: 10.1063/1.481578  1
2000 Bernstein N, Mehl MJ, Papaconstantopoulos DA, Papanicolaou NI, Bazant MZ, Kaxiras E. Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model Physical Review B - Condensed Matter and Materials Physics. 62: 4477-4487.  1
2000 Modine NA, Kim H, Kaxiras E. Ab-initio studies of ALSB (001) adatom behavior and reconstruction Materials Research Society Symposium - Proceedings. 618: 11-19.  1
2000 Bernstein N, Aziz MJ, Kaxiras E. Atomistic simulations of solid-phase epitaxial growth in silicon Physical Review B - Condensed Matter and Materials Physics. 61: 6696-6700.  1
2000 Waghmare UV, Kaxiras E, Duesbery MS. Modeling brittle and ductile behavior of solids from first-principles calculations Physica Status Solidi (B) Basic Research. 217: 545-564.  1
2000 Elstner M, Frauenheim T, Kaxiras E, Seifert G, Suhai S. A self-consistent charge density-functional based tight-binding scheme for large biomolecules Physica Status Solidi (B) Basic Research. 217: 357-376.  1
1999 Modine NA, Kaxiras E. Theory of the (3×2) reconstruction of the GaAs(001) surface Materials Science and Engineering B: Solid-State Materials For Advanced Technology. 67: 1-6. DOI: 10.1016/S0921-5107(99)00202-0  1
1996 Bazant MZ, Kaxiras E. Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves. Physical Review Letters. 77: 4370-4373. PMID 10062521  1
1996 Lim H, Cho K, Park I, Joannopoulos JD, Kaxiras E. Erratum: Ab initio study of hydrogen adsorption on the Si(111)-(7 x 7) surface Physical Review. B, Condensed Matter. 54: 5179. PMID 9986484  1
1996 Antonelli A, Ismail-Beigi S, Kaxiras E, Pandey KC. Free energy of the concerted-exchange mechanism for self-diffusion in silicon. Physical Review. B, Condensed Matter. 53: 1310-1314. PMID 9983589  1
1995 Lim H, Cho K, Park I, Joannopoulos JD, Kaxiras E. Ab initio study of hydrogen adsorption on the Si(111)-(7 x 7) surface. Physical Review. B, Condensed Matter. 52: 17231-17237. PMID 9981151  1
1993 Kaxiras E, Pandey KC. Contribution of concerted exchange to the entropy of self-diffusion in Si. Physical Review. B, Condensed Matter. 47: 1659-1662. PMID 10006191  0.4
1991 Pandey KC, Kaxiras E. Entropy calculation beyond the harmonic approximation: Application to diffusion by concerted exchange in Si. Physical Review Letters. 66: 915-918. PMID 10043939 DOI: 10.1103/PhysRevLett.66.915  0.4
1991 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Erratum: Optimized pseudopotentials Physical Review. B, Condensed Matter. 44: 13175-13176. PMID 10021556  1
1991 Feldman JL, Kaxiras E, Li X. Localized adatom vibrations in Si clusters. Physical Review. B, Condensed Matter. 44: 8334-8337. PMID 9998775 DOI: 10.1103/PhysRevB.44.8334  1
1991 Alerhand OL, Wang J, Joannopoulos JD, Kaxiras E, Becker RS. Adsorption of As on stepped Si(100): Resolution of the sublattice-orientation dilemma. Physical Review. B, Condensed Matter. 44: 6534-6537. PMID 9998522  1
1990 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Optimized pseudopotentials. Physical Review. B, Condensed Matter. 41: 1227-1230. PMID 9993827 DOI: 10.1103/PhysRevB.41.1227  1
1989 Kaxiras E, Alerhand OL, Joannopoulos JD, Turner GW. Microscopic model of heteroepitaxy of GaAs on Si(100). Physical Review Letters. 62: 2484-2486. PMID 10040000  1
1988 Kaxiras E, Joannopoulos JD. Hydrogenation of semiconductor surfaces: Si and Ge (111). Physical Review. B, Condensed Matter. 37: 8842-8848. PMID 9944251  1
1987 Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. Ab initio theory of polar semiconductor surfaces. II. (22) reconstructions and related phase transitions of GaAs(1-bar1-bar1-bar). Physical Review. B, Condensed Matter. 35: 9636-9643. PMID 9941390  1
1987 Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. Ab initio theory of polar semiconductor surfaces. I. Methodology and the (22) reconstructions of GaAs(111). Physical Review. B, Condensed Matter. 35: 9625-9635. PMID 9941389  1
1986 Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. Variable stoichiometry surface reconstructions: New models for GaAs(1-bar1-bar1-bar) (2 x 2) and ( sqrt 1-bar9-bar x sqrt 1-bar9-bar). Physical Review Letters. 57: 106-109. PMID 10033369  1
1986 Kaxiras E, Pandey KC, Bar-Yam Y, Joannopoulos JD. Role of chemical potentials in surface reconstruction: A new model and phase transition of GaAs(111)2x2. Physical Review Letters. 56: 2819-2822. PMID 10033103  1
1986 Kaxiras E, Bar-Yam Y, Joannopoulos JD, Pandey KC. (2 x 2) reconstructions of the {111} polar surfaces of GaAs. Physical Review. B, Condensed Matter. 33: 4406-4409. PMID 9938896  1
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