Year |
Citation |
Score |
2023 |
Schleder GR, Pizzochero M, Kaxiras E. One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene. The Journal of Physical Chemistry Letters. 14: 8853-8858. PMID 37755819 DOI: 10.1021/acs.jpclett.3c01919 |
0.736 |
|
2023 |
Li Z, Tabataba-Vakili F, Zhao S, Rupp A, Bilgin I, Herdegen Z, März B, Watanabe K, Taniguchi T, Schleder GR, Baimuratov AS, Kaxiras E, Müller-Caspary K, Högele A. Lattice Reconstruction in MoSe-WSe Heterobilayers Synthesized by Chemical Vapor Deposition. Nano Letters. PMID 37141148 DOI: 10.1021/acs.nanolett.2c05094 |
0.737 |
|
2023 |
Hsieh V, Halbertal D, Finney NR, Zhu Z, Gerber E, Pizzochero M, Kucukbenli E, Schleder GR, Angeli M, Watanabe K, Taniguchi T, Kim EA, Kaxiras E, Hone J, Dean CR, et al. Domain-Dependent Surface Adhesion in Twisted Few-Layer Graphene: Platform for Moiré-Assisted Chemistry. Nano Letters. PMID 37036942 DOI: 10.1021/acs.nanolett.2c04137 |
0.733 |
|
2022 |
Cho Y, Schleder GR, Larson DT, Brutschea E, Byun KE, Park H, Kim P, Kaxiras E. Modulation Doping of Single-Layer Semiconductors for Improved Contact at Metal Interfaces. Nano Letters. PMID 36441915 DOI: 10.1021/acs.nanolett.2c04011 |
0.732 |
|
2022 |
Neofotistos G, Angeli M, Mattheakis M, Kaxiras E. Susceptibility to Resurgent COVID-19 Outbreaks Following Vaccine Rollouts: A Modeling Study. Viruses. 14. PMID 36298791 DOI: 10.3390/v14102237 |
0.674 |
|
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 |
0.677 |
|
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 |
0.426 |
|
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 |
0.335 |
|
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 |
0.349 |
|
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 |
0.775 |
|
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 |
0.313 |
|
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 |
0.32 |
|
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 |
0.324 |
|
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 |
0.373 |
|
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 |
0.359 |
|
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 |
0.79 |
|
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 |
0.363 |
|
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 |
0.762 |
|
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 |
0.336 |
|
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 |
0.735 |
|
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 |
0.318 |
|
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 |
0.351 |
|
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 |
0.786 |
|
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 |
0.313 |
|
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 |
0.311 |
|
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 |
0.347 |
|
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 |
0.766 |
|
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 |
0.371 |
|
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 |
0.344 |
|
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 |
0.752 |
|
2018 |
Hoyt RA, Montemore MM, Kaxiras E. Nonadiabatic Hydrogen Dissociation on Copper Nanoclusters. The Journal of Physical Chemistry Letters. PMID 30145896 DOI: 10.1021/Acs.Jpclett.8B02133 |
0.624 |
|
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 |
0.374 |
|
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 |
0.386 |
|
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 |
0.336 |
|
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 |
0.346 |
|
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 |
0.33 |
|
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 |
0.79 |
|
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 |
0.341 |
|
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 |
0.324 |
|
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 |
0.325 |
|
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 |
0.307 |
|
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 |
0.336 |
|
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 |
0.728 |
|
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 |
0.364 |
|
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 |
0.319 |
|
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 |
0.303 |
|
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 |
0.319 |
|
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 |
0.759 |
|
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 |
0.336 |
|
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 |
0.384 |
|
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 |
0.348 |
|
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 |
0.32 |
|
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 |
0.316 |
|
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 |
0.328 |
|
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 |
0.337 |
|
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 |
0.332 |
|
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 |
0.327 |
|
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 |
0.305 |
|
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 |
0.758 |
|
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 |
0.74 |
|
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 |
0.716 |
|
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 |
0.359 |
|
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 |
0.314 |
|
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 |
0.766 |
|
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 |
0.344 |
|
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 |
0.665 |
|
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 |
0.744 |
|
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 |
0.744 |
|
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 |
0.34 |
|
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 |
0.354 |
|
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 |
0.346 |
|
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 |
0.315 |
|
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 |
0.309 |
|
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 |
0.333 |
|
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 |
0.337 |
|
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 |
0.747 |
|
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 |
0.792 |
|
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 |
0.736 |
|
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 |
0.31 |
|
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 |
0.736 |
|
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 |
0.38 |
|
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 |
0.312 |
|
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 |
0.366 |
|
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 |
0.73 |
|
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 |
0.708 |
|
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 |
0.631 |
|
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 |
0.335 |
|
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 |
0.786 |
|
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 |
0.543 |
|
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 |
0.306 |
|
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 |
0.339 |
|
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 |
0.33 |
|
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 |
0.321 |
|
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 |
0.32 |
|
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 |
0.316 |
|
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 |
0.331 |
|
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 |
0.332 |
|
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 |
0.343 |
|
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 |
0.451 |
|
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 |
0.323 |
|
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 |
0.302 |
|
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 |
0.321 |
|
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 |
0.346 |
|
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 |
0.305 |
|
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 |
0.302 |
|
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 |
0.348 |
|
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 |
0.323 |
|
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 |
0.306 |
|
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 |
0.604 |
|
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 |
0.325 |
|
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 |
0.303 |
|
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 |
0.608 |
|
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 |
0.308 |
|
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 |
0.31 |
|
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 |
0.611 |
|
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 |
0.357 |
|
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 |
0.589 |
|
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 |
0.337 |
|
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 |
0.618 |
|
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 |
0.302 |
|
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 |
0.316 |
|
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 |
0.323 |
|
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 |
0.345 |
|
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 |
0.606 |
|
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 |
0.313 |
|
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 |
0.336 |
|
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 |
0.591 |
|
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 |
0.541 |
|
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 |
0.541 |
|
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 |
0.634 |
|
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 |
0.641 |
|
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 |
0.327 |
|
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 |
0.708 |
|
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 |
0.32 |
|
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 |
0.608 |
|
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 |
0.638 |
|
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 |
0.313 |
|
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 |
0.729 |
|
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 |
0.319 |
|
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 |
0.554 |
|
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, 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 |
0.302 |
|
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 |
0.374 |
|
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 |
0.783 |
|
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 |
0.511 |
|
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 |
0.308 |
|
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 |
0.439 |
|
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 |
0.776 |
|
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 |
0.356 |
|
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 |
0.318 |
|
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 |
0.668 |
|
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 |
0.774 |
|
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 |
0.301 |
|
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 |
0.782 |
|
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 |
0.703 |
|
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 |
0.344 |
|
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 |
0.332 |
|
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 |
0.442 |
|
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 |
0.397 |
|
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 |
0.785 |
|
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 |
0.481 |
|
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 |
0.362 |
|
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 |
0.316 |
|
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 |
0.498 |
|
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 |
0.518 |
|
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 |
0.314 |
|
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 |
0.448 |
|
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 |
0.532 |
|
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 |
0.595 |
|
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 |
0.311 |
|
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 |
0.355 |
|
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 |
0.323 |
|
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 |
0.312 |
|
1998 |
Cho K, Kaxiras E. First-Principles Study of SI(lll) Homoepitaxy Mrs Proceedings. 538: 341. DOI: 10.1557/Proc-538-341 |
0.454 |
|
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 |
0.336 |
|
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 |
0.311 |
|
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 |
0.313 |
|
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 |
0.573 |
|
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 |
0.541 |
|
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 |
0.307 |
|
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 |
0.302 |
|
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 |
0.524 |
|
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 |
0.321 |
|
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 |
0.509 |
|
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 |
0.507 |
|
1997 |
Cho K, Kaxiras E. Intermittent diffusion on the reconstructed Si(111) surface Epl. 39: 287-292. DOI: 10.1209/Epl/I1997-00349-X |
0.512 |
|
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 |
0.564 |
|
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 |
0.652 |
|
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 |
0.584 |
|
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 |
0.331 |
|
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 |
0.545 |
|
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 |
0.565 |
|
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 |
0.308 |
|
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 |
0.353 |
|
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 |
0.332 |
|
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 |
0.305 |
|
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 |
0.354 |
|
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 |
0.366 |
|
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 |
0.344 |
|
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 |
0.565 |
|
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 |
0.338 |
|
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 |
0.528 |
|
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 |
0.344 |
|
1995 |
Modine NA, Zumbach G, Kaxiras E. ACRES: Adaptive Coordinate Real-Space Electronic Structure Mrs Proceedings. 408. DOI: 10.1557/Proc-408-139 |
0.323 |
|
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 |
0.316 |
|
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 |
0.345 |
|
1995 |
Zangwill A, Kaxiras E. Submonolayer island growth with adatom exchange Surface Science. 326. DOI: 10.1016/0039-6028(95)00046-1 |
0.306 |
|
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 |
0.317 |
|
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 |
0.317 |
|
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 |
0.306 |
|
1993 |
Kaxiras E, Jackson K. Shape of small silicon clusters. Physical Review Letters. 71: 727-730. PMID 10055351 DOI: 10.1103/Physrevlett.71.727 |
0.309 |
|
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 |
0.329 |
|
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 |
0.356 |
|
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 |
0.303 |
|
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 |
0.462 |
|
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 |
0.339 |
|
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 |
0.323 |
|
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 |
0.642 |
|
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 |
0.345 |
|
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 |
0.616 |
|
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 |
0.332 |
|
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 |
0.444 |
|
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 |
0.497 |
|
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 |
0.317 |
|
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 |
0.45 |
|
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 |
0.44 |
|
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 |
0.463 |
|
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