Efthimios Kaxiras - Publications

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

263 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
2021 Angeli M, Neofotistos G, Mattheakis M, Kaxiras E. Modeling the effect of the vaccination campaign on the Covid-19 pandemic. Chaos, Solitons, and Fractals. 111621. PMID 34815624 DOI: 10.1016/j.chaos.2021.111621  0.678
2021 Lee Y, Kolesov G, Yao X, Kaxiras E, Cho K. Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation. Scientific Reports. 11: 8997. PMID 33903609 DOI: 10.1038/s41598-021-88243-2  0.428
2020 Zhu Z, Carr S, Massatt D, Luskin M, Kaxiras E. Twisted Trilayer Graphene: A Precisely Tunable Platform for Correlated Electrons. Physical Review Letters. 125: 116404. PMID 32975975 DOI: 10.1103/Physrevlett.125.116404  0.329
2020 Zhang K, Guo Y, Ji Q, Lu AY, Su C, Wang H, Puretzky AA, Geohegan DB, Qian X, Fang S, Kaxiras E, Kong J, Huang S. Enhancement of van der Waals interlayer coupling through polar Janus MoSSe. Journal of the American Chemical Society. PMID 32942848 DOI: 10.1021/Jacs.0C07051  0.346
2020 Luo Y, Engelke R, Mattheakis M, Tamagnone M, Carr S, Watanabe K, Taniguchi T, Kaxiras E, Kim P, Wilson WL. In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures. Nature Communications. 11: 4209. PMID 32826888 DOI: 10.1038/S41467-020-18109-0  0.737
2020 Tritsaris GA, Xie Y, Rush A, Carr S, Mattheakis M, Kaxiras E. LAN: A Materials Notation for 2D Layered Assemblies. Journal of Chemical Information and Modeling. PMID 32574067 DOI: 10.1021/Acs.Jcim.0C00630  0.772
2020 Li X, Kahn E, Chen G, Sang X, Lei J, Passarello D, Oyedele AD, Zakhidov D, Chen KW, Chen YX, Hsieh SH, Fujisawa K, Unocic RR, Xiao K, Salleo A, ... ... Kaxiras E, et al. Surfactant-Mediated Growth and Patterning of Atomically Thin Transition Metal Dichalcogenides. Acs Nano. PMID 32338865 DOI: 10.1021/Acsnano.0C00132  0.309
2020 Carr S, Li C, Zhu Z, Kaxiras E, Sachdev S, Kruchkov AJ. Ultraheavy and ultrarelativistic Dirac quasiparticles in sandwiched graphenes. Nano Letters. PMID 32208724 DOI: 10.1021/Acs.Nanolett.9B04979  0.314
2020 Li J, Tritsaris GA, Zhang X, Shi B, Yang C, Liu S, Yang J, Xu L, Yang J, Pan F, Kaxiras E, Lu J. Monolayer Honeycomb Borophene: A Promising Anode Material with a Record Capacity for Lithium-Ion and Sodium-Ion Batteries Journal of the Electrochemical Society. 167: 90527. DOI: 10.1149/1945-7111/Ab8A9B  0.721
2020 Carr S, Massatt D, Luskin M, Kaxiras E. Duality between atomic configurations and Bloch states in twistronic materials Arxiv: Mesoscale and Nanoscale Physics. 2: 33162. DOI: 10.1103/Physrevresearch.2.033162  0.321
2020 Chaves AS, Antonelli A, Larson DT, Kaxiras E. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation Physical Review B. 102. DOI: 10.1103/Physrevb.102.125116  0.307
2020 Larson DT, Chen W, Torrisi SB, Coulter J, Fang S, Kaxiras E. Effects of structural distortions on the electronic structure of T -type transition metal dichalcogenides Physical Review B. 102: 45128. DOI: 10.1103/Physrevb.102.045128  0.369
2020 Zhu Z, Cazeaux P, Luskin M, Kaxiras E. Modeling mechanical relaxation in incommensurate trilayer van der Waals heterostructures Physical Review B. 101. DOI: 10.1103/Physrevb.101.224107  0.355
2020 Tritsaris GA, Carr S, Zhu Z, Xie Y, Torrisi SB, Tang J, Mattheakis M, Larson DT, Kaxiras E. Electronic structure calculations of twisted multi-layer graphene superlattices Arxiv: Mesoscale and Nanoscale Physics. 7: 35028. DOI: 10.1088/2053-1583/Ab8F62  0.787
2020 Carr S, Fang S, Kaxiras E. Electronic-structure methods for twisted moiré layers Nature Reviews Materials. 1-16. DOI: 10.1038/S41578-020-0214-0  0.36
2020 Barmparis GD, Neofotistos G, Mattheakis M, Hizanidis J, Tsironis GP, Kaxiras E. Robust prediction of complex spatiotemporal states through machine learning with sparse sensing Physics Letters A. 384: 126300. DOI: 10.1016/J.Physleta.2020.126300  0.76
2019 Kang M, Ye L, Fang S, You JS, Levitan A, Han M, Facio JI, Jozwiak C, Bostwick A, Rotenberg E, Chan MK, McDonald RD, Graf D, Kaznatcheev K, Vescovo E, ... ... Kaxiras E, et al. Dirac fermions and flat bands in the ideal kagome metal FeSn. Nature Materials. PMID 31819211 DOI: 10.1038/S41563-019-0531-0  0.332
2019 Maier M, Mattheakis M, Kaxiras E, Luskin M, Margetis D. Homogenization of plasmonic crystals: seeking the epsilon-near-zero effect. Proceedings. Mathematical, Physical, and Engineering Sciences. 475: 20190220. PMID 31736641 DOI: 10.1098/Rspa.2019.0220  0.738
2019 Flamant C, Kolesov G, Manousakis E, Kaxiras E. Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states. Journal of Chemical Theory and Computation. PMID 31557010 DOI: 10.1021/Acs.Jctc.9B00617  0.32
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  0.343
2019 Hoyt RA, Montemore MM, Fampiou I, Chen W, Tritsaris G, Kaxiras E. Machine Learning Prediction of H Adsorption Energies on Ag Alloys. Journal of Chemical Information and Modeling. PMID 30897905 DOI: 10.1021/Acs.Jcim.8B00657  0.733
2019 Fang S, Wen Y, Allen CS, Ophus C, Han GGD, Kirkland AI, Kaxiras E, Warner JH. Atomic electrostatic maps of 1D channels in 2D semiconductors using 4D scanning transmission electron microscopy. Nature Communications. 10: 1127. PMID 30850616 DOI: 10.1038/S41467-019-08904-9  0.311
2019 Lyo I, Kaxiras E, Avouris P. Adsorption of boron on Si(111): Its effect on surface electronic states and reconstruction. Physical Review Letters. 63: 1261-1264. PMID 10040517 DOI: 10.1103/Physrevlett.63.1261  0.31
2019 Kaxiras E, Pandey KC. New classical potential for accurate simulation of atomic processes in Si. Physical Review. B, Condensed Matter. 38: 12736-12739. PMID 9946236 DOI: 10.1103/Physrevb.38.12736  0.349
2019 Neofotistos G, Mattheakis M, Barmparis GD, Hizanidis J, Tsironis GP, Kaxiras E. Machine Learning With Observers Predicts Complex Spatiotemporal Behavior Frontiers in Physics. 7: 24. DOI: 10.3389/Fphy.2019.00024  0.764
2019 Carr S, Fang S, Po HC, Vishwanath A, Kaxiras E. Derivation of Wannier orbitals and minimal-basis tight-binding Hamiltonians for twisted bilayer graphene: First-principles approach Arxiv: Strongly Correlated Electrons. 1. DOI: 10.1103/Physrevresearch.1.033072  0.368
2019 Carr S, Fang S, Zhu Z, Kaxiras E. Exact continuum model for low-energy electronic states of twisted bilayer graphene Arxiv: Mesoscale and Nanoscale Physics. 1: 13001. DOI: 10.1103/Physrevresearch.1.013001  0.341
2019 Tritsaris GA, Şensoy MG, Shirodkar SN, Kaxiras E. First-principles study of coupled effect of ripplocations and S-vacancies in MoS2 Journal of Applied Physics. 126: 84303. DOI: 10.1063/1.5099496  0.751
2018 Zhang J, Hong H, Zhang J, Fu H, You P, Lischner J, Liu K, Kaxiras E, Meng S. New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures. Nano Letters. PMID 30103610 DOI: 10.1021/Acs.Nanolett.8B03005  0.372
2018 Bediako DK, Rezaee M, Yoo H, Larson DT, Zhao SYF, Taniguchi T, Watanabe K, Brower-Thomas TL, Kaxiras E, Kim P. Heterointerface effects in the electrointercalation of van der Waals heterostructures. Nature. 558: 425-429. PMID 29925970 DOI: 10.1038/S41586-018-0205-0  0.381
2018 O'Connor CR, Hiebel F, Chen W, Kaxiras E, Madix RJ, Friend CM. Identifying key descriptors in surface binding: interplay of surface anchoring and intermolecular interactions for carboxylates on Au(110). Chemical Science. 9: 3759-3766. PMID 29780508 DOI: 10.1039/C7Sc05313D  0.335
2018 Cao Y, Fatemi V, Demir A, Fang S, Tomarken SL, Luo JY, Sanchez-Yamagishi JD, Watanabe K, Taniguchi T, Kaxiras E, Ashoori RC, Jarillo-Herrero P. Correlated insulator behaviour at half-filling in magic-angle graphene superlattices. Nature. PMID 29512654 DOI: 10.1038/Nature26154  0.34
2018 Cao Y, Fatemi V, Fang S, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P. Unconventional superconductivity in magic-angle graphene superlattices. Nature. PMID 29512651 DOI: 10.1038/Nature26160  0.325
2018 Mattheakis M, Tsironis G, Kaxiras E. Emergence and dynamical properties of stochastic branching in the electronic flows of disordered Dirac solids Epl. 122: 27003. DOI: 10.1209/0295-5075/122/27003  0.789
2018 Wen M, Carr S, Fang S, Kaxiras E, Tadmor EB. Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures Physical Review B. 98: 235404. DOI: 10.1103/Physrevb.98.235404  0.336
2018 Carr S, Massatt D, Torrisi SB, Cazeaux P, Luskin MB, Kaxiras E. Relaxation and domain formation in incommensurate two-dimensional heterostructures Physical Review B. 98: 224102. DOI: 10.1103/Physrevb.98.224102  0.322
2018 Kolesov G, Kaxiras E, Manousakis E. Density functional theory beyond the Born-Oppenheimer approximation: Accurate treatment of the ionic zero-point motion Physical Review B. 98: 195112. DOI: 10.1103/Physrevb.98.195112  0.326
2018 You JS, Fang S, Xu SY, Kaxiras E, Low T. Berry curvature dipole current in the transition metal dichalcogenides family Physical Review B. 98: 121109. DOI: 10.1103/Physrevb.98.121109  0.306
2018 Larson DT, Kaxiras E. Raman spectrum of CrI 3 : An ab initio study Physical Review B. 98: 85406. DOI: 10.1103/Physrevb.98.085406  0.335
2018 Fang S, Carr S, Cazalilla MA, Kaxiras E. Electronic structure theory of strained two-dimensional materials with hexagonal symmetry Physical Review B. 98: 75106. DOI: 10.1103/Physrevb.98.075106  0.375
2018 Shirodkar SN, Mattheakis M, Cazeaux P, Narang P, Soljačić M, Kaxiras E. Quantum plasmons with optical-range frequencies in doped few-layer graphene Physical Review B. 97: 195435. DOI: 10.1103/Physrevb.97.195435  0.732
2018 Maier M, Mattheakis M, Kaxiras E, Luskin M, Margetis D. Universal behavior of a dispersive Dirac cone in gradient-index plasmonic metamaterials Physical Review B. 97. DOI: 10.1103/Physrevb.97.035307  0.73
2018 Montemore MM, Hoyt R, Kolesov G, Kaxiras E. Reaction-Induced Excitations and Their Effect on Surface Chemistry Acs Catalysis. 8: 10358-10363. DOI: 10.1021/Acscatal.8B03266  0.318
2018 Larson DT, Fampiou I, Kim G, Kaxiras E. Lithium Intercalation in Graphene–MoS2 Heterostructures Journal of Physical Chemistry C. 122: 24535-24541. DOI: 10.1021/Acs.Jpcc.8B07548  0.359
2018 Bakhta A, Cancès E, Cazeaux P, Fang S, Kaxiras E. Compression of Wannier functions into Gaussian-type orbitals Computer Physics Communications. 230: 27-37. DOI: 10.1016/J.Cpc.2018.04.011  0.316
2017 Montemore MM, Montessori A, Succi S, Barroo C, Falcucci G, Bell DC, Kaxiras E. Effect of nanoscale flows on the surface structure of nanoporous catalysts. The Journal of Chemical Physics. 146: 214703. PMID 28576088 DOI: 10.1063/1.4984614  0.302
2017 Lovchinsky I, Sanchez-Yamagishi JD, Urbach EK, Choi S, Fang S, Andersen TI, Watanabe K, Taniguchi T, Bylinskii A, Kaxiras E, Kim P, Park H, Lukin MD. Magnetic resonance spectroscopy of an atomically thin material using a single-spin qubit. Science (New York, N.Y.). PMID 28104795 DOI: 10.1126/Science.Aal2538  0.315
2017 Kolesov G, Kolesov BA, Kaxiras E. Polaron-induced phonon localization and stiffening in rutile TiO2 Physical Review B. 96. DOI: 10.1103/Physrevb.96.195165  0.341
2017 Davelou D, Kopidakis G, Kaxiras E, Remediakis IN. Nanoribbon edges of transition-metal dichalcogenides: Stability and electronic properties Physical Review B. 96: 165436. DOI: 10.1103/Physrevb.96.165436  0.756
2017 Vinichenko D, Sensoy MG, Friend CM, Kaxiras E. Accurate formation energies of charged defects in solids: A systematic approach Physical Review B. 95. DOI: 10.1103/Physrevb.95.235310  0.337
2017 Carr S, Massatt D, Fang S, Cazeaux P, Luskin M, Kaxiras E. Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle Physical Review B. 95: 75420. DOI: 10.1103/Physrevb.95.075420  0.38
2017 Wen M, Shirodkar SN, Plecháč P, Kaxiras E, Elliott RS, Tadmor EB. A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis Journal of Applied Physics. 122: 244301. DOI: 10.1063/1.5007842  0.35
2016 Grånäs O, Vinichenko D, Kaxiras E. Establishing the limits of efficiency of perovskite solar cells from first principles modeling. Scientific Reports. 6: 36108. PMID 27824030 DOI: 10.1038/Srep36108  0.319
2016 Karakalos S, Xu YF, Cheenicode Kabeer F, Chen W, Rodriguez-Reyes JC, Tkatchenko A, Kaxiras E, Madix RJ, Friend CM. Non-Covalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. Journal of the American Chemical Society. PMID 27775885 DOI: 10.1021/Jacs.6B09450  0.314
2016 Hiebel F, Shong B, Chen W, Madix RJ, Kaxiras E, Friend CM. Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface. Nature Communications. 7: 13139. PMID 27731407 DOI: 10.1038/Ncomms13139  0.325
2016 Cao Y, Luo JY, Fatemi V, Fang S, Sanchez-Yamagishi JD, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P. Superlattice-Induced Insulating States and Valley-Protected Orbits in Twisted Bilayer Graphene. Physical Review Letters. 117: 116804. PMID 27661712 DOI: 10.1103/Physrevlett.117.116804  0.333
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  0.326
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  0.328
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  0.304
2016 Tritsaris GA, Shirodkar SN, Kaxiras E, Cazeaux P, Luskin M, Plecháč P, Cancès E. Perturbation theory for weakly coupled two-dimensional layers Journal of Materials Research. 31: 959-966. DOI: 10.1557/Jmr.2016.99  0.757
2016 Mattheakis M, Valagiannopoulos CA, Kaxiras E. Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials Physical Review B. 94: 201404. DOI: 10.1103/Physrevb.94.201404  0.741
2016 Defo RK, Fang S, Shirodkar SN, Tritsaris GA, Dimoulas A, Kaxiras E. Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides Physical Review B. 94: 155310. DOI: 10.1103/Physrevb.94.155310  0.715
2016 Fang S, Kaxiras E. Electronic structure theory of weakly interacting bilayers Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.235153  0.354
2016 Huang D, Webb TA, Fang S, Song CL, Chang CZ, Moodera JS, Kaxiras E, Hoffman JE. Bounds on nanoscale nematicity in single-layer FeSe/SrTiO3 Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.125129  0.31
2016 Schusteritsch G, Kühne TD, Guo ZX, Kaxiras E. The effect of Ag, Pb and Bi impurities on grain boundary sliding and intergranular decohesion in Copper Philosophical Magazine. 96: 2868-2886. DOI: 10.1080/14786435.2016.1217360  0.764
2016 Hoyt RA, Remillard EM, Cubuk ED, Vecitis CD, Kaxiras E. Polyiodide-Doped Graphene The Journal of Physical Chemistry C. 121: 609-615. DOI: 10.1021/Acs.Jpcc.6B11653  0.34
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  0.36
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  0.72
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: 017002. PMID 26182116 DOI: 10.1103/Physrevlett.115.017002  0.335
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  0.745
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  0.743
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  0.681
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  0.336
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  0.33
2014 Cubuk ED, Kaxiras E. Theory of structural transformation in lithiated amorphous silicon. Nano Letters. 14: 4065-70. PMID 24911996 DOI: 10.1021/Nl5015525  0.357
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  0.34
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  0.309
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  0.304
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  0.328
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  0.33
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  0.746
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  0.791
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  0.735
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  0.307
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  0.735
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  0.383
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  0.306
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  0.362
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  0.35
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  0.727
2013 Tritsaris GA, Kaxiras E, Meng S, Wang E. Correction to Adsorption and Diffusion of Lithium on Layered Silicon for Li-Ion Storage Nano Letters. 13: 3004-3004. DOI: 10.1021/Nl4018644  0.707
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  0.635
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  0.742
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  0.328
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  0.783
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  0.785
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  0.727
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  0.324
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  0.551
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  0.308
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  0.333
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  0.328
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  0.316
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  0.316
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  0.319
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  0.33
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  0.333
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  0.341
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  0.463
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  0.322
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  0.329
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  0.325
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  0.339
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  0.304
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  0.345
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  0.325
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: 186404. PMID 19905820 DOI: 10.1103/Physrevlett.103.186404  0.326
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  0.301
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  0.608
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  0.321
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  0.3
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  0.612
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  0.306
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  0.308
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  0.614
2009 Meng S, Kaxiras E. Theoretical Models of Eumelanin Protomolecule and Its Photoprotection Mechanism Biophysical Journal. 96. DOI: 10.1016/J.Bpj.2008.12.1489  0.358
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  0.587
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  0.335
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  0.622
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  0.3
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  0.317
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  0.325
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  0.342
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  0.611
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  0.31
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  0.318
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  0.327
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  0.335
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  0.595
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  0.546
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  0.545
2008 Gali A, Fyta M, Kaxiras E. Erratum: Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors [Phys. Rev. B 77, 155206 (2008)] Physical Review B. 78: 239902. DOI: 10.1103/Physrevb.78.239902  0.637
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  0.309
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  0.644
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  0.325
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  0.746
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  0.58
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  0.533
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  0.322
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  0.612
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  0.64
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  0.314
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  0.624
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  0.317
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  0.558
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  0.548
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  0.331
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  0.388
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  0.377
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  0.782
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 DOI: 10.1103/Physrevlett.94.155503  0.509
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  0.306
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  0.438
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  0.775
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  0.315
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  0.352
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  0.317
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  0.67
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  0.775
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  0.302
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. DOI: 10.1103/Physrevb.67.155101  0.781
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  0.704
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  0.345
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  0.333
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  0.446
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  0.403
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  0.782
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  0.786
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  0.486
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. DOI: 10.1103/Physrevb.64.235105  0.364
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  0.318
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. DOI: 10.1051/Epjap:2001195  0.502
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  0.523
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  0.315
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  0.35
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  0.454
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. DOI: 10.1103/Physrevb.62.4477  0.537
1999 Leifeld O, Grützmacher D, Müller B, Kern K, Kaxiras E, Kelires P. Dimer Pairing on the C-Alloyed Si(001) Surface Physical Review Letters. 82: 972-975. DOI: 10.1103/Physrevlett.82.972  0.596
1999 Chen M, Clark PG, Mueller T, Friend CM, Kaxiras E. Resolving discrepancies between LEED and STM through ab initio calculations: Surface and bonding of sulfur on Mo(110) Physical Review B - Condensed Matter and Materials Physics. 60: 11783-11788. DOI: 10.1103/Physrevb.60.11783  0.305
1999 Theodorou G, Tsegas G, Kelires PC, Kaxiras E. Electronic and optical properties of Si 1-y C y alloys Physical Review B. 60: 11494-11502. DOI: 10.1103/Physrevb.60.11494  0.643
1999 Alfonso DR, Wu S, Jayanthi CS, Kaxiras E. Linking chemical reactivity, magic numbers, and local electronic properties of clusters Physical Review B. 59: 7745-7750. DOI: 10.1103/Physrevb.59.7745  0.336
1999 Leifeld O, Hartmann R, Müller E, Kaxiras E, Kern K, Grützmacher D. Self-Organized Growth Of Ge Quantum Dots On Si(001) Substrates Induced By Sub-Monolayer C Coverages Nanotechnology. 10: 122-126. DOI: 10.1088/0957-4484/10/2/303  0.309
1999 Theodorou G, Tsegas G, Kaxiras E. Theory of electronic and optical properties of 3C-SiC Journal of Applied Physics. 85: 2179-2184. DOI: 10.1063/1.369524  0.356
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  0.322
1999 Waghmare UV, Bulatov V, Kaxiras E, Duesbery MS. Microalloying for ductility in molybdenum disilicide Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing. 261: 147-157. DOI: 10.1016/S0921-5093(98)01060-0  0.315
1998 Cho K, Kaxiras E. First-Principles Study of SI(lll) Homoepitaxy Mrs Proceedings. 538: 341. DOI: 10.1557/Proc-538-341  0.457
1998 Antonellip A, Kaxiras E, Chadi DJ. Crystalline Structure Around the Single Vacancy in Silicon: Formation Volume and Stress Effects Mrs Proceedings. 532: 377. DOI: 10.1557/Proc-532-199  0.337
1998 Kelires PC, Kaxiras E. Substitutional carbon impurities in thin silicon films: Equilibrium structure and properties Journal of Vacuum Science & Technology B. 16: 1687-1691. DOI: 10.1116/1.590035  0.651
1998 Antonelli A, Kaxiras E, Chadi DJ. Vacancy in Silicon Revisited: Structure and Pressure Effects Physical Review Letters. 81: 2088-2091. DOI: 10.1103/Physrevlett.81.2088  0.313
1998 Bernstein N, Aziz M, Kaxiras E. Amorphous-crystal interface in silicon: A tight-binding simulation Physical Review B. 58: 4579-4583. DOI: 10.1103/Physrevb.58.4579  0.314
1998 Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Interatomic Potential For Silicon Defects And Disordered Phases Physical Review B. 58: 2539-2550. DOI: 10.1103/Physrevb.58.2539  0.577
1998 Koning Md, Antonelli A, Bazant MZ, Kaxiras E, Justo JF. Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon Physical Review B. 58: 12555-12558. DOI: 10.1103/Physrevb.58.12555  0.545
1998 Waghmare UV, Kaxiras E, Bulatov VV, Duesbery MS. Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations Modelling and Simulation in Materials Science and Engineering. 6: 493-506. DOI: 10.1088/0965-0393/6/4/013  0.309
1998 Chen M, Waghmare UV, Friend CM, Kaxiras E. A density functional study of clean and hydrogen-covered α-MoO3(010): Electronic structure and surface relaxation Journal of Chemical Physics. 109: 6854-6860. DOI: 10.1063/1.477252  0.301
1998 Smith GS, Modine NA, Waghmare UV, Kaxiras E. First-principles study of static nanoscale friction between MoO3 and MoS2 Journal of Computer-Aided Materials Design. 5: 61-71. DOI: 10.1023/A:1008666530448  0.527
1998 Bernstein N, Aziz MJ, Kaxiras E. Atomistic features of the amorphous-crystal interface in silicon Journal of Computer-Aided Materials Design. 5: 55-60. DOI: 10.1023/A:1008603024571  0.32
1998 Cho K, Kaxiras E. Diffusion of adsorbate atoms on the reconstructed Si(111) surface Surface Science. 396. DOI: 10.1016/S0039-6028(97)00848-0  0.499
1997 Modine NA, Zumbach G, Kaxiras E. Ab-Initio Theory of Initial Oxidation of Silicon (001) Surfaces Mrs Proceedings. 492: 189. DOI: 10.1557/Proc-492-189  0.368
1997 Bazant MZ, Kaxiras E, Justo JF. The Environment-Dependent Interatomic Potential Applied To Silicon Disordered Structures And Phase Transitions Mrs Proceedings. 491: 339. DOI: 10.1557/Proc-491-339  0.513
1997 Justo JF, Bazant MZ, Kaxiras E, Bulatov VV, Yip S. Interatomic Potential for Condensed Phases and Bulk Defects in Silicon Mrs Proceedings. 469: 217. DOI: 10.1557/Proc-469-217  0.512
1997 Cho K, Kaxiras E. Intermittent diffusion on the reconstructed Si(111) surface Epl. 39: 287-292. DOI: 10.1209/Epl/I1997-00349-X  0.514
1997 Cho K, Kaxiras E, Joannopoulos JD. Theory of Adsorption and Desorption of H 2 Molecules on the Si(111)- \(7×7\) surface Physical Review Letters. 79: 5078-5081. DOI: 10.1103/Physrevlett.79.5078  0.565
1997 Bulatov VV, Kaxiras E. Semidiscrete Variational Peierls Framework For Dislocation Core Properties Physical Review Letters. 78: 4221-4224. DOI: 10.1103/Physrevlett.78.4221  0.301
1997 Kelires PC, Kaxiras E. Energetics And Equilibrium Properties Of Thin Pseudomorphic Si1-Xcx(100) Layers In Si Physical Review Letters. 78: 3479-3482. DOI: 10.1103/Physrevlett.78.3479  0.651
1997 Bazant MZ, Kaxiras E, Justo JF. Environment-dependent interatomic potential for bulk silicon Physical Review B. 56: 8542-8552. DOI: 10.1103/Physrevb.56.8542  0.587
1997 Modine NA, Zumbach G, Kaxiras E. Adaptive-coordinate real-space electronic-structure calculations for atoms, molecules, and solids Physical Review B. 55: 10289-10301. DOI: 10.1103/Physrevb.55.10289  0.33
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 DOI: 10.1103/Physrevlett.77.4370  0.55
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 DOI: 10.1103/Physrevb.54.5179  0.566
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 DOI: 10.1103/Physrevb.53.1310  0.311
1996 Kaxiras E. Ab-Initio Studies Of Diffusion And Growth Phenomena On Semiconductor Surfaces Surface Review and Letters. 3: 1295-1303. DOI: 10.1142/S0218625X96002308  0.355
1996 Juan Y, Kaxiras E. Generalized Stacking Fault Energy Surfaces and Dislocation Properties of Silicon: A First-Principles Theoretical Study Philosophical Magazine. 74: 1367-1384. DOI: 10.1080/01418619608240729  0.334
1996 Kaxiras E. Review of atomistic simulations of surface diffusion and growth on semiconductors Computational Materials Science. 6: 158-172. DOI: 10.1016/0927-0256(96)00030-4  0.306
1996 Kaxiras E, Kandel D. Theory of surfactant-mediated growth on semiconductor surfaces Applied Surface Science. 102: 3-5. DOI: 10.1016/0169-4332(96)00008-6  0.355
1996 Kaxiras E. Atomistic aspects of diffusion and growth on the Si and Ge (111) surfaces Thin Solid Films. 272: 386-398. DOI: 10.1016/0040-6090(95)06961-5  0.367
1995 Wang Y, Hamers RJ, Kaxiras E. Atomic structure and bonding of boron-induced reconstructions on Si(001). Physical Review Letters. 74: 403-406. PMID 10058749 DOI: 10.1103/Physrevlett.74.403  0.341
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 DOI: 10.1103/Physrevb.52.17231  0.566
1995 Juan YM, Kaxiras E, Gordon RG. Use of the generalized gradient approximation in pseudopotential calculations of solids. Physical Review. B, Condensed Matter. 51: 9521-9525. PMID 9977613 DOI: 10.1103/Physrevb.51.9521  0.34
1995 Bazant MZ, Kaxiras E. Derivation of Interatomic Potentials by Inversion of Ab Initio Cohesive Energy Curves Mrs Proceedings. 408. DOI: 10.1557/Proc-408-79  0.533
1995 Bernstein N, Kaxiras E. O( N ) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian Mrs Proceedings. 408: 55. DOI: 10.1557/Proc-408-55  0.346
1995 Modine NA, Zumbach G, Kaxiras E. ACRES: Adaptive Coordinate Real-Space Electronic Structure Mrs Proceedings. 408. DOI: 10.1557/Proc-408-139  0.322
1995 Kaxiras E, Broughton J. Electronic states and charge-transfer mechanisms in solid molecular hydrogen Computational Materials Science. 3: 368-376. DOI: 10.1016/0927-0256(94)00075-N  0.314
1995 Kaxiras E. Atomic structure of surfactant monolayers and its role in epitaxial growth Materials Science and Engineering B-Advanced Functional Solid-State Materials. 30: 175-186. DOI: 10.1016/0921-5107(94)09012-2  0.344
1995 Zangwill A, Kaxiras E. Submonolayer island growth with adatom exchange Surface Science. 326. DOI: 10.1016/0039-6028(95)00046-1  0.305
1994 Kaxiras E, Guo Z. Orientational order in dense molecular hydrogen: A first-principles path-integral Monte Carlo calculation. Physical Review. B, Condensed Matter. 49: 11822-11832. PMID 10010051 DOI: 10.1103/Physrevb.49.11822  0.318
1994 Kaxiras E, Zeger LM, Antonelli A, Juan Ym. Electronic properties of a cluster-based solid form of carbon: C28 hyperdiamond. Physical Review. B, Condensed Matter. 49: 8446-8453. PMID 10009613 DOI: 10.1103/Physrevb.49.8446  0.318
1994 Jackson K, Kaxiras E, Pederson MR. Bonding of endohedral atoms in small carbon fullerenes The Journal of Physical Chemistry. 98: 7805-7810. DOI: 10.1021/J100083A010  0.305
1993 Kaxiras E, Jackson K. Shape of small silicon clusters. Physical Review Letters. 71: 727-730. PMID 10055351 DOI: 10.1103/Physrevlett.71.727  0.31
1993 Bedrossian P, Kaxiras E. Symmetry and stability of solitary dimer rows on Si(100). Physical Review Letters. 70: 2589-2592. PMID 10053601 DOI: 10.1103/Physrevlett.70.2589  0.323
1993 Jackson K, Kaxiras E, Pederson MR. Electronic states of group-IV endohedral atoms in C28. Physical Review. B, Condensed Matter. 48: 17556-17561. PMID 10008372 DOI: 10.1103/Physrevb.48.17556  0.327
1993 Juan YM, Kaxiras E. Application of gradient corrections to density-functional theory for atoms and solids. Physical Review. B, Condensed Matter. 48: 14944-14952. PMID 10008025 DOI: 10.1103/Physrevb.48.14944  0.357
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 DOI: 10.1103/Physrevb.47.1659  0.301
1993 Juan Y, Kaxiras E. High-pressure plastic flow in silicon: A first-principles theoretical study Journal of Computer-Aided Materials Design. 1: 55-62. DOI: 10.1007/Bf00712816  0.304
1992 Kaxiras E, Broughton J. Energetics of Ordered Structures in Molecular Hydrogen Epl. 17: 151-155. DOI: 10.1209/0295-5075/17/2/012  0.321
1992 Kaxiras E, Alerhand OL, Wang J, Joannopoulos JD. Theoretical modeling of heteroepitaxial growth initiation Materials Science and Engineering B-Advanced Functional Solid-State Materials. 14: 245-253. DOI: 10.1016/0921-5107(92)90306-T  0.463
1991 Kaxiras E, Broughton J, Hemley RJ. Onset of metallization and related transitions in solid hydrogen. Physical Review Letters. 67: 1138-1141. PMID 10045085 DOI: 10.1103/Physrevlett.67.1138  0.34
1991 Boyer LL, Kaxiras E, Feldman JL, Broughton JQ, Mehl MJ. New low-energy crystal structure for silicon. Physical Review Letters. 67: 715-718. PMID 10044970 DOI: 10.1103/Physrevlett.67.715  0.326
1991 Rappe AM, Rabe KM, Kaxiras E, Joannopoulos JD. Erratum: Optimized pseudopotentials Physical Review. B, Condensed Matter. 44: 13175-13176. PMID 10021556 DOI: 10.1103/Physrevb.44.13175.3  0.644
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 DOI: 10.1103/Physrevb.44.6534  0.407
1991 Alerhand OL, Wang J, Joannopoulos JD, Kaxiras E. Growth of As overlayers on vicinal Si(100) surfaces Journal of Vacuum Science & Technology B. 9: 2423-2426. DOI: 10.1116/1.585714  0.472
1990 Mårtensson P, Meyer G, Amer NM, Kaxiras E, Pandey KC. Evidence for trimer reconstruction of Si(111) sqrt 3 x sqrt 3 -Sb: Scanning tunneling microscopy and first-principles theory. Physical Review. B, Condensed Matter. 42: 7230-7233. PMID 9994851 DOI: 10.1103/Physrevb.42.7230  0.344
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  0.618
1990 Avouris P, Lyo I, Bozso F, Kaxiras E. Adsorption of boron on Si(111): Physics, chemistry, and atomic‐scale electronic devices Journal of Vacuum Science and Technology. 8: 3405-3411. DOI: 10.1116/1.576522  0.331
1990 Kaxiras E, Pandey KC, Himpsel FJ, Tromp RM. Electronic states due to surface doping: Si(111)3×3B Physical Review B. 41: 1262-1265. DOI: 10.1103/Physrevb.41.1262  0.362
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 DOI: 10.1103/Physrevlett.62.2484  0.445
1989 Alerhand OL, Kaxiras E, Joannopoulos JD, Turner GW. Model of epitaxial growth of GaAs on Si(100): Nucleation at surface steps Journal of Vacuum Science & Technology B. 7: 695-699. DOI: 10.1116/1.584627  0.467
1989 Kaxiras E, Joannopoulos JD. ON THE POSSIBILITY OF TWO-DIMENSIONAL GROWTH OF GaAs ON ATOMICALLY FLAT Si(100) SURFACES Surface Science. 224: 515-524. DOI: 10.1016/0039-6028(89)90929-1  0.495
1989 Kaxiras E. Structural model for a covalently bonded Si45 cluster Chemical Physics Letters. 163: 323-327. DOI: 10.1016/0009-2614(89)85143-7  0.316
1988 Kaxiras E, Joannopoulos JD. Hydrogenation of semiconductor surfaces: Si and Ge (111). Physical Review. B, Condensed Matter. 37: 8842-8848. PMID 9944251 DOI: 10.1103/Physrevb.37.8842  0.49
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 DOI: 10.1103/Physrevb.35.9636  0.449
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 DOI: 10.1103/Physrevb.35.9625  0.453
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 DOI: 10.1103/Physrevlett.57.106  0.401
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 DOI: 10.1103/Physrevlett.56.2819  0.438
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 DOI: 10.1103/Physrevb.33.4406  0.462
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