Efthimios Kaxiras
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(Suggest an Edit or Addition)Efthimios Kaxiras's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Unconventional superconductivity in magic-angle graphene superlattices (2018) (3544)
- Correlated insulator behaviour at half-filling in magic-angle graphene superlattices (2018) (2705)
- Magic-angle graphene superlattices: a new platform for unconventional superconductivity (2018) (1025)
- Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment (2001) (830)
- Concurrent coupling of length scales: Methodology and application (1999) (631)
- Graphene/MoS2 hybrid technology for large-scale two-dimensional electronics. (2014) (530)
- A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method (2001) (466)
- Atomic and electronic reconstruction at the van der Waals interface in twisted bilayer graphene (2018) (414)
- Atomic and electronic structure of solids (2003) (376)
- INTERATOMIC POTENTIAL FOR SILICON DEFECTS AND DISORDERED PHASES (1997) (373)
- Graphene nanoFlakes with large spin. (2008) (353)
- Environment-dependent interatomic potential for bulk silicon (1997) (348)
- Properties of nitrogen-vacancy centers in diamond: the group theoretic approach (2010) (345)
- Adsorption and diffusion of lithium on layered silicon for Li-ion storage. (2013) (336)
- Spanning the continuum to quantum length scales in a dynamic simulation of brittle fracture (1998) (329)
- MoS2 Field-Effect Transistor with Sub-10 nm Channel Length. (2016) (329)
- Observation of the nonlinear Hall effect under time-reversal-symmetric conditions (2018) (315)
- Lithium-assisted plastic deformation of silicon electrodes in lithium-ion batteries: a first-principles theoretical study. (2011) (301)
- Dirac fermions and flat bands in the ideal kagome metal FeSn (2019) (296)
- A structural approach to relaxation in glassy liquids (2015) (291)
- Spanning the length scales in dynamic simulation (1998) (287)
- Superlattice-Induced Insulating States and Valley-Protected Orbits in Twisted Bilayer Graphene. (2016) (262)
- Concurrent Reaction and Plasticity during Initial Lithiation of Crystalline Silicon in Lithium-Ion Batteries (2012) (261)
- Mixed finite element and atomistic formulation for complex crystals (1999) (250)
- Generalized-stacking-fault energy surface and dislocation properties of aluminum (1999) (250)
- Identifying structural flow defects in disordered solids using machine-learning methods. (2014) (246)
- Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors (2008) (242)
- Tuning the electronic and chemical properties of monolayer MoS2 adsorbed on transition metal substrates. (2013) (241)
- Hydrogen embrittlement of aluminum: the crucial role of vacancies. (2005) (219)
- SEMIDISCRETE VARIATIONAL PEIERLS FRAMEWORK FOR DISLOCATION CORE PROPERTIES (1997) (215)
- Melanin absorption spectroscopy: new method for noninvasive skin investigation and melanoma detection. (2008) (215)
- Twistronics: Manipulating the electronic properties of two-dimensional layered structures through their twist angle (2016) (208)
- Topological frustration in graphene nanoflakes: magnetic order and spin logic devices. (2009) (196)
- Direct correlation of crystal structure and optical properties in wurtzite/zinc-blende GaAs nanowire heterostructures (2010) (190)
- A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules (2000) (186)
- Natural dyes adsorbed on TiO2 nanowire for photovoltaic applications: enhanced light absorption and ultrafast electron injection. (2008) (185)
- Multiphysics simulations (2013) (177)
- Electric-field dependence of the effective dielectric constant in graphene. (2013) (173)
- Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations. (2008) (169)
- Electrically driven tuning of the dielectric constant in MoS2 layers. (2013) (164)
- Exact continuum model for low-energy electronic states of twisted bilayer graphene (2019) (162)
- Reactive flow in silicon electrodes assisted by the insertion of lithium. (2012) (157)
- Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study (2012) (155)
- Multiphysics simulations: Challenges and opportunities (2013) (154)
- A density functional study of clean and hydrogen-covered α-MoO3(010): Electronic structure and surface relaxation (1998) (153)
- Adaptive nudged elastic band approach for transition state calculation (2002) (149)
- Heterointerface effects in the electrointercalation of van der Waals heterostructures (2018) (148)
- Structural model of eumelanin. (2006) (147)
- DNA nucleoside interaction and identification with carbon nanotubes. (2007) (145)
- Theory of spin-conserving excitation of the N-V(-) center in diamond. (2009) (145)
- Atomic and Electronic Structure of Solids: Appendices (2003) (144)
- Topological flat bands in frustrated kagome lattice CoSn (2020) (140)
- Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV3Sb5 (2021) (140)
- Author Correction: Enhancement of interlayer exchange in an ultrathin two-dimensional magnet (2019) (138)
- Quantum mechanics simulation of protein dynamics on long timescale (2001) (135)
- Carbon nanotube interaction with DNA. (2005) (132)
- Size limits on doping phosphorus into silicon nanocrystals. (2008) (129)
- Electronic structure theory of weakly interacting bilayers (2016) (129)
- Relaxation and domain formation in incommensurate two-dimensional heterostructures (2018) (128)
- Electron and hole dynamics in dye-sensitized solar cells: influencing factors and systematic trends. (2010) (128)
- Hydrogen-enhanced local plasticity in aluminum: an ab initio study. (2001) (127)
- Ab initio tight-binding Hamiltonian for transition metal dichalcogenides (2015) (122)
- Pressure dependence of the magic twist angle in graphene superlattices (2018) (120)
- MUPHY: A parallel MUlti PHYsics/scale code for high performance bio-fluidic simulations (2009) (119)
- New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations. (2011) (117)
- Complexation of flavonoids with iron: structure and optical signatures. (2008) (115)
- Modeling zinc in biomolecules with the self consistent charge‐density functional tight binding (SCC‐DFTB) method: Applications to structural and energetic analysis (2003) (113)
- Epitaxial Growth of Molecular Crystals on van der Waals Substrates for High‐Performance Organic Electronics (2014) (112)
- From Electrons to Finite Elements: A Concurrent Multiscale Approach for Metals (2005) (111)
- Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study (2013) (109)
- Electronic-structure methods for twisted moiré layers (2020) (108)
- Adaptive-coordinate real-space electronic-structure calculations for atoms, molecules, and solids (1997) (107)
- Multiscale simulations of silicon nanoindentation (2001) (106)
- Magnetic resonance spectroscopy of an atomically thin material using a single-spin qubit (2017) (101)
- Theoretical models of eumelanin protomolecules and their optical properties. (2008) (97)
- Multiscale simulations in simple metals: A density-functional-based methodology (2004) (97)
- Multiscale Coupling of Molecular Dynamics and Hydrodynamics: Application to DNA Translocation through a Nanopore (2006) (93)
- Berry curvature dipole current in the transition metal dichalcogenides family (2018) (93)
- Generalized Stacking Fault Energy Surfaces and Dislocation Properties of Silicon: A First-Principles Theoretical Study (1996) (92)
- Metal-diboride nanotubes as high-capacity hydrogen storage media. (2007) (92)
- Applying the lattice Boltzmann equation to multiscale fluid problems (2001) (88)
- Theoretical Study of O-Assisted Selective Coupling of Methanol on Au(111) (2011) (87)
- Relationship between local structure and relaxation in out-of-equilibrium glassy systems (2016) (87)
- Hydrodynamic correlations in the translocation of a biopolymer through a nanopore: theory and multiscale simulations. (2008) (86)
- A flexible high‐performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries (2010) (86)
- Theory of Graphene Raman Scattering. (2016) (85)
- Enhancing the Hydrogen Activation Reactivity of Nonprecious Metal Substrates via Confined Catalysis Underneath Graphene. (2016) (84)
- Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies (2002) (83)
- Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. (2015) (81)
- Hydrogen-Enhanced Local Plasticity in Aluminum (2001) (81)
- An Overview of Multiscale Simulations of Materials (2004) (81)
- Band-structure calculations for semiconductors within generalized-density-functional theory (1999) (80)
- Energetics of hydrogen impurities in aluminum and their effect on mechanical properties (2001) (78)
- A TDDFT study of the optical response of DNA bases, base pairs, and their tautomers in the gas phase. (2005) (77)
- Properties of copper (fluoro-)phthalocyanine layers deposited on epitaxial graphene. (2011) (77)
- Chlorine adsorption on Au(111): chlorine overlayer or surface chloride? (2008) (76)
- Direct observation of a long-lived single-atom catalyst chiseling atomic structures in graphene. (2014) (75)
- Prediction of coronary artery plaque progression and potential rupture from 320-detector row prospectively ECG-gated single heart beat CT angiography: Lattice Boltzmann evaluation of endothelial shear stress (2009) (74)
- Ultraheavy and ultrarelativistic Dirac quasiparticles in sandwiched graphenes. (2019) (74)
- Design of Dye Acceptors for Photovoltaics from First-Principles Calculations (2011) (74)
- 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). (2011) (71)
- Atomic Oxygen Adsorption on Au(111) Surfaces with Defects (2009) (71)
- Quantum Theory of Materials (2019) (70)
- Microalloying for ductility in molybdenum disilicide (1999) (69)
- Strain dependence of band gaps and exciton energies in pure and mixed transition-metal dichalcogenides (2016) (68)
- The Peierls-Nabarro model revisited (2000) (67)
- Diffusion of adsorbate atoms on the reconstructed Si(111) surface (1998) (66)
- The Surfactant Effect in Semiconductor Thin-Film Growth (1999) (66)
- Comment on graphene nanoflakes with large spin: broken-symmetry states. (2008) (66)
- Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model (2000) (66)
- eReaxFF: A Pseudoclassical Treatment of Explicit Electrons within Reactive Force Field Simulations. (2016) (65)
- Multiple Epidemic Wave Model of the COVID-19 Pandemic: Modeling Study (2020) (64)
- Hydrokinetic approach to large-scale cardiovascular blood flow (2010) (64)
- Embrittlement of metal by solute segregation-induced amorphization. (2010) (63)
- Electronic states due to surface doping: Si(111)√3×√3B (1990) (63)
- First principles study of point defects in SnS. (2014) (62)
- Adsorption of boron on Si(111): Physics, chemistry, and atomic‐scale electronic devices (1990) (62)
- Long-Time Dynamics through Parallel Trajectory Splicing. (2016) (62)
- Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C-H Acidity Mechanism of Methoxy Photo-oxidation on Titania. (2015) (61)
- Electron-phonon interaction in ultrasmall-radius carbon nanotubes (2003) (60)
- Atomistic simulations of solid-phase epitaxial growth in silicon (2000) (60)
- Enhanced superconductivity upon weakening of charge density wave transport in 2H-TaS2 in the two-dimensional limit (2017) (58)
- Dimer Pairing on the C-Alloyed Si(001) Surface (1999) (56)
- Multiscale Simulation of Cardiovascular flows on the IBM Bluegene/P: Full Heart-Circulation System at Red-Blood Cell Resolution (2010) (56)
- Structural Properties of Defects in Glassy Liquids. (2016) (56)
- Stiffening of organosilicate glasses by organic cross-linking (2011) (55)
- Nature of Cl bonding on the Au(111) surface: evidence of a mainly covalent interaction. (2008) (55)
- Performance Analysis of the Lattice Boltzmann Model Beyond Navier-Stokes (2013) (53)
- Excitation intensity dependence of photoluminescence from monolayers of MoS2 and WS2/MoS2 heterostructures (2016) (53)
- Contrasting growth modes of Mn on Ge(100) and Ge(111) surfaces: subsurface segregation versus intermixing. (2004) (52)
- Determination of DNA-base orientation on carbon nanotubes through directional optical absorbance. (2007) (52)
- Twisted Trilayer Graphene: A Precisely Tunable Platform for Correlated Electrons. (2020) (51)
- Vacancy in Silicon Revisited: Structure and Pressure Effects (1998) (51)
- Polarization switching in PbTiO3: an ab initio finite element simulation (2002) (51)
- The chemical nature of surface point defects on MoO3(010): adsorption of hydrogen and methyl. (2001) (51)
- Physical Symmetries Embedded in Neural Networks (2019) (51)
- Moiré metrology of energy landscapes in van der Waals heterostructures (2020) (51)
- Selective thermal reduction of single-layer MoO3 nanostructures on Au(111) (2007) (50)
- Clean 2D superconductivity in a bulk van der Waals superlattice (2019) (50)
- Kinetic energy density functionals for non-periodic systems (2001) (50)
- Mapping reactive flow patterns in monolithic nanoporous catalysts (2016) (50)
- High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators. (2014) (50)
- Atomic electrostatic maps of 1D channels in 2D semiconductors using 4D scanning transmission electron microscopy (2019) (50)
- A flexible high-performance Lattice Boltzmann GPU code for the simulations of fluid flows in complex geometries (2010) (49)
- Dopant-assisted concentration enhancement of substitutional Mn in Si and Ge. (2007) (48)
- Intermittent diffusion on the reconstructed Si(111) surface (1997) (48)
- Effects of Knudsen diffusivity on the effective reactivity of nanoporous catalyst media (2016) (48)
- Implanted neural network potentials: Application to Li-Si alloys (2018) (48)
- Can vacancies lubricate dislocation motion in aluminum? (2002) (48)
- Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons (2011) (47)
- Effects of alloying on the ductility of MoSi2 single crystals from first-principles calculations (1998) (47)
- Real-Time TD-DFT with Classical Ion Dynamics: Methodology and Applications. (2016) (47)
- Quasiparticle band structures and interface physics of SnS and GeS (2013) (46)
- Structural role of RKS motifs in chromatin interactions: a molecular dynamics study of HP1 bound to a variably modified histone tail. (2012) (46)
- Structural model for a covalently bonded Si45 cluster (1989) (45)
- Graphene hydrate: theoretical prediction of a new insulating form of graphene (2010) (45)
- The nature of contact between Pd leads and semiconducting carbon nanotubes. (2006) (44)
- Sulfur point defects in crystalline and amorphous silicon (2004) (44)
- Qualitative link between work of adhesion and thermal conductance of metal/diamond interfaces (2014) (43)
- Negative differential resistance in transport through organic molecules on silicon. (2007) (43)
- Schottky barrier formation at a carbon nanotube—metal junction (2006) (43)
- Collective excitations in twisted bilayer graphene close to the magic angle (2019) (43)
- Revealing the Empty-State Electronic Structure of Single-Unit-Cell FeSe/SrTiO3. (2015) (42)
- Establishing the limits of efficiency of perovskite solar cells from first principles modeling (2016) (42)
- Nonorthogonal tight-binding Hamiltonians for defects and interfaces in silicon (1997) (42)
- Graphene structures at an extreme degree of buckling. (2011) (42)
- Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS 2 (2017) (42)
- How Does Nanoporous Gold Dissociate Molecular Oxygen (2016) (41)
- Nature of Oxidation of the Au(111) Surface: Experimental and Theoretical Investigation (2009) (41)
- Electronic structure theory of strained two-dimensional materials with hexagonal symmetry (2017) (41)
- Representations in neural network based empirical potentials. (2017) (41)
- Mechanisms for ultrafast nonradiative relaxation in electronically excited eumelanin constituents. (2008) (40)
- Ab Initio Theory of Polar Semiconductor surfaces. II. (2x2) Reconstructions and Related Phase Transitions of GaAs(1¯1¯1¯) (1987) (40)
- D-π-A dye system containing cyano-benzoic acid as anchoring group for dye-sensitized solar cells. (2011) (40)
- Dry Dehydrogenation of Ethanol on Pt–Cu Single Atom Alloys (2018) (40)
- Optimization of Mn doping in group-IV-based dilute magnetic semiconductors by electronic codopants (2009) (40)
- Surface plasmon engineering in graphene functionalized with organic molecules: a multiscale theoretical investigation. (2014) (39)
- Bonding of endohedral atoms in small carbon fullerenes (1994) (39)
- Theory of structural transformation in lithiated amorphous silicon. (2014) (39)
- Dilute Pd/Au Alloy Nanoparticles Embedded in Colloid-Templated Porous SiO2: Stable Au-Based Oxidation Catalysts (2019) (38)
- Raman spectrum of CrI3 : An abinitio study (2018) (38)
- Enhancement of van der Waals interlayer coupling through polar Janus MoSSe. (2020) (38)
- Kinetic pathway for the formation of fe nanowires on stepped Cu111 surfaces. (2005) (38)
- Modeling Brittle and Ductile Behavior of Solids from First-Principles Calculations (2000) (38)
- Dislocation core properties of aluminum: a first-principles study (2001) (38)
- Morphological evolution of Si nanowires upon lithiation: a first-principles multiscale model. (2013) (37)
- Derivation of Wannier orbitals and minimal-basis tight-binding Hamiltonians for twisted bilayer graphene: First-principles approach (2019) (37)
- Theory of electronic and optical properties of 3C-SiC (1999) (37)
- Ab initio determination of coarse-grained interactions in double-stranded DNA. (2012) (36)
- Selective adsorption and electronic interaction of F16CuPc on epitaxial graphene (2010) (36)
- Atomistic simulation of field enhanced oxidation of Al (100) beyond the mott potential. (2009) (36)
- Energetics and Equilibrium Properties of Thin Pseudomorphic Si 1 − x C x ( 100 ) Layers in Si (1997) (35)
- Rich coordination chemistry of Au adatoms in gold sulfide monolayer on Au(111). (2006) (35)
- New Pathway for Hot Electron Relaxation in Two-Dimensional Heterostructures. (2018) (35)
- In situ nanoscale imaging of moiré superlattices in twisted van der Waals heterostructures (2020) (35)
- The first 100 days: Modeling the evolution of the COVID-19 pandemic (2020) (34)
- Lithium Intercalation in Graphene–MoS2 Heterostructures (2018) (34)
- Noncovalent Bonding Controls Selectivity in Heterogeneous Catalysis: Coupling Reactions on Gold. (2016) (34)
- Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures (2018) (34)
- Direct imaging of atomic-scale ripples in few-layer graphene. (2012) (34)
- Creating Weyl nodes and controlling their energy by magnetization rotation (2019) (34)
- Atomic structure of surfactant monolayers and its role in epitaxial growth (1995) (33)
- Adaptive coordinate, real-space electronic structure calculations on parallel computers☆ (1995) (32)
- Slip energy barriers in aluminium and implications for ductile-brittle behaviour (1996) (32)
- Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation. (2016) (32)
- Electric-field control of magnetism in graphene quantum dots: Ab initio calculations. (2010) (32)
- Tuning electronic properties of novel metal oxide nanocrystals using interface interactions: MoO3 monolayers on Au(111) (2005) (32)
- Interplay of Strain and Chemical Bonding in Surfactant Monolayers (1993) (32)
- Properties of in-plane graphene/MoS2 heterojunctions (2017) (32)
- Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study (2014) (31)
- ACRES: An Efficient Method for First-Principles Electronic Structure Calculations of Complex Systems (2000) (31)
- SELF-ORGANIZED GROWTH OF GE QUANTUM DOTS ON SI(001) SUBSTRATES INDUCED BY SUB-MONOLAYER C COVERAGES (1999) (31)
- Sulfur-induced embrittlement of nickel: a first-principles study (2012) (31)
- Submonolayer island growth with adatom exchange (1995) (30)
- Electronic structure of overstretched DNA (2002) (30)
- Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials (2016) (30)
- Structural, electronic, and optical properties of representative Cu-flavonoid complexes. (2009) (30)
- Theoretical investigation of the C60/copper phthalocyanine organic photovoltaic heterojunction (2012) (30)
- Ledge effects on dislocation emission from a crack tip : a first-principles study for silicon (1996) (30)
- Development of robust neural-network interatomic potential for molten salt (2021) (30)
- Li intercalation at graphene/hexagonal boron nitride interfaces (2016) (29)
- Simultaneous Identification of Low and High Atomic Number Atoms in Monolayer 2D Materials Using 4D Scanning Transmission Electron Microscopy. (2019) (29)
- Optical and elastic properties of diamond-like carbon with metallic inclusions: A theoretical study (2012) (29)
- Monolayer Honeycomb Borophene: A Promising Anode Material with a Record Capacity for Lithium-Ion and Sodium-Ion Batteries (2020) (28)
- Electric field tuning of oxygen stoichiometry at oxide surfaces: molecular dynamics simulations studies of zirconia (2009) (28)
- Quantized current blockade and hydrodynamic correlations in biopolymer translocation through nanopores: evidence from multiscale simulations. (2008) (27)
- Thermodynamics of C incorporation on Si(100) from ab initio calculations. (2000) (27)
- Tuning solid surfaces from hydrophobic to superhydrophilic by submonolayer surface modification. (2006) (27)
- Machine Learning Prediction of H Adsorption Energies on Ag Alloys (2019) (26)
- Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2) (2016) (26)
- Angle-Dependent {\it Ab initio} Low-Energy Hamiltonians for a Relaxed Twisted Bilayer Graphene Heterostructure (2019) (26)
- Effects of chlorine and oxygen coverage on the structure of the Au(111) surface. (2009) (25)
- Data-driven studies of magnetic two-dimensional materials (2018) (25)
- Effect of nanoscale flows on the surface structure of nanoporous catalysts. (2017) (25)
- Orderly disorder in magic-angle twisted trilayer graphene (2022) (24)
- Twistons in a Sea of Magic (2021) (24)
- Atomistic mechanisms for bilayer growth of graphene on metal substrates (2015) (24)
- Materials theory, simulations, and parallel algorithms (1996) (24)
- Correlated Insulating States and Transport Signature of Superconductivity in Twisted Trilayer Graphene Superlattices. (2021) (24)
- Perturbation theory for weakly coupled two-dimensional layers (2016) (23)
- Control algorithm for multiscale flow simulations of water. (2009) (23)
- Electronic structure calculations of twisted multi-layer graphene superlattices (2020) (23)
- Evolution of steady-state material properties during catalysis: Oxidative coupling of methanol over nanoporous Ag0.03Au0.97 (2019) (23)
- Multiscale Simulation of Nanobiological Flows (2008) (23)
- Manipulating polarized light with a planar slab of black phosphorus (2017) (23)
- Accurate formation energies of charged defects in solids: A systematic approach (2017) (23)
- Structural stability and electronic properties of low-index surfaces of SnS (2014) (23)
- Theory of Adsorption and Desorption of H 2 Molecules on the Si(111)- \(7×7\) surface (1997) (22)
- Surfactant-Mediated Growth and Patterning of Atomically Thin Transition Metal Dichalcogenides. (2020) (22)
- Lattice Boltzmann Simulation of Reactive Microflows over Catalytic Surfaces (2002) (22)
- Chlorine interaction with defects on the Au(111) surface: a first-principles theoretical investigation. (2008) (22)
- Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon (1998) (22)
- A force-matching Stillinger-Weber potential for MoS2: Parameterization and Fisher information theory based sensitivity analysis (2017) (22)
- Modeling mechanical relaxation in incommensurate trilayer van der Waals heterostructures (2019) (21)
- Charge order landscape and competition with superconductivity in kagome metals (2022) (21)
- Ab initio study of hydrogen adsorption on the Si(111)-(7×7) surface (1995) (21)
- Multiscale Hemodynamics Using GPU Clusters (2012) (21)
- Formation of monatomic Fe chains on vicinal Cu(111) surfaces : An atomistic view (2006) (21)
- Energetics and kinetics of vacancy defects in 4H -SiC (2018) (20)
- Correlated Superconducting and Insulating States in Twisted Trilayer Graphene Moire of Moire Superlattices. (2019) (20)
- Theoretical study of passivated small fullerenes C24X4 (XN, P, As) and their isoelectronic equivalents (BN)12X4 (1994) (20)
- Polyiodide-Doped Graphene (2017) (19)
- Superconducting and charge-density wave instabilities in ultrasmall-radius carbon nanotubes (2004) (19)
- Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures. (2021) (19)
- Electronic nature of step-edge barriers against adatom descent on transition-metal surfaces. (2008) (18)
- Electric field tuning of band offsets in transition metal dichalcogenides (2016) (18)
- Self-assembly of acetate adsorbates drives atomic rearrangement on the Au(110) surface (2016) (18)
- Atomistic aspects of diffusion and growth on the Si and Ge (111) surfaces (1995) (18)
- Macroscopic 3D Nanoporosity Formation by Dry Oxidation of AgAu Alloys (2017) (18)
- Variational finite-difference representation of the kinetic energy operator (2001) (18)
- Catalyst design for enhanced sustainability through fundamental surface chemistry (2016) (17)
- Role of defects in propene adsorption and reaction on a partially O-covered Au(111) surface (2011) (16)
- Anhydrous Methanol and Ethanol Dehydrogenation at Cu(111) Step Edges (2018) (16)
- Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials (2001) (16)
- Machine Learning With Observers Predicts Complex Spatiotemporal Behavior (2018) (16)
- Structure of incommensurate gold sulfide monolayer on Au(111). (2006) (16)
- Water wettability of close-packed metal surfaces. (2007) (16)
- Review of atomistic simulations of surface diffusion and growth on semiconductors (1996) (16)
- Substitutional carbon impurities in thin silicon films: Equilibrium structure and properties (1998) (16)
- Insights from Theory on the Relationship Between Surface Reactivity and Gold Atom Release (2010) (16)
- Effective Hamiltonian for FeAs-based superconductors (2008) (15)
- Quantum plasmons with optical-range frequencies in doped few-layer graphene (2017) (15)
- Energetics of Ordered Structures in Molecular Hydrogen (1992) (15)
- Evidence of two-dimensional flat band at the surface of antiferromagnetic kagome metal FeSn (2021) (15)
- A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110) (2018) (15)
- Observation of interband collective excitations in twisted bilayer graphene (2021) (15)
- Bounds on nanoscale nematicity in single-layerFeSe/SrTiO3 (2015) (14)
- Modelling and simulation of solids (1998) (14)
- EXPLORING DNA TRANSLOCATION THROUGH A NANOPORE VIA A MULTISCALE LATTICE-BOLTZMANN MOLECULAR-DYNAMICS METHODOLOGY (2007) (14)
- General Effect of van der Waals Interactions on the Stability of Alkoxy Intermediates on Metal Surfaces. (2018) (13)
- Endothelial shear stress from large-scale blood flow simulations (2011) (13)
- Local Bonding Effects in the Oxidation of CO on Oxygen-Covered Au(111) from Ab Initio Molecular Dynamics Simulations. (2010) (13)
- Nanoribbon edges of transition-metal dichalcogenides: Stability and electronic properties (2017) (13)
- Modeling the effect of the vaccination campaign on the COVID-19 pandemic (2021) (13)
- Active role of buried ultrathin oxide layers in adsorption of O2 on Au films (2006) (13)
- slip on {013} planes in molybdenum disilicide (1999) (13)
- Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field (2010) (12)
- Parallel in time approximation of the lattice Boltzmann method for laminar flows (2014) (12)
- A flat band-induced correlated kagome metal (2021) (12)
- High performance tunnel field effect transistors based on in-plane transition metal dichalcogenide heterojunctions (2018) (12)
- Resolving discrepancies between LEED and STM through ab initio calculations: Surface and bonding of sulfur on Mo(110) (1999) (12)
- Microscopic structure of three-dimensional charge order in kagome superconductor AV3Sb5 and its tunability (2022) (12)
- Controlling O coverage and stability by alloying Au and Ag. (2016) (12)
- Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO3 (2003) (12)
- Structural models for intermediate-sized Si clusters (1993) (12)
- Duality between atomic configurations and Bloch states in twistronic materials (2018) (12)
- Orbital-free density functional theory applied to NaAlH4. (2005) (12)
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- Theoretical Studies of Activation Energies and Pre-Exponential Factors of Alcohol Dehydrogenation on Cu (2019) (0)
- Broadband Microwave Electrical Transport Spectroscopy for Two-Dimensional Material Systems (2022) (0)
- Defects II: line defects (2003) (0)
- Twisted Graphene Superlattices: Superconductivity, Electron Correlations and Beyond (2019) (0)
- Atomic and Electronic Structure of Solids: Elements of elasticity theory (2003) (0)
- 978-0-521-11711-1 — Quantum Theory of Materials (0)
- Competition for active sites in steady state catalytic reactions; importance of weak van der Waals interactions (2017) (0)
- Vibrational Properties of Si Microclusters and Comparison to the Amorphous Material (1990) (0)
- Applications of Thin Film Oxides in Catalysis (2010) (0)
- Computational Epigenetics: Molecular Dynamics Simulations of the Structure of HP1 Bound to a Variably Modified Histone Tail (2011) (0)
- A neural network representation of the potential energy surface in Si- and Si-Li systems (2014) (0)
- Multi-scale simulations with a combined Lattice- Boltzmann/Molecular Dynamics approach (2008) (0)
- Combining Molecular Dynamics and Density Functional Theory (2015) (0)
- Modeling electronic properties of twisted 2D atomic heterostructures (2016) (0)
- From Atoms to Solids (2019) (0)
- Interaction of oxygen with oxide-supported gold films (2005) (0)
- Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV3Sb5 (2022) (0)
- Electrons in Crystals: Translational Periodicity (2019) (0)
- Hofstatder Physics and Many-body Interactions in Twisted Bilayer Graphene (2017) (0)
- Atomic and Electronic Structure of Solids: Defects, non-crystalline solids and finite structures (2003) (0)
- Multiscale modeling of nanostructures for electronic and energy-related applications (2013) (0)
- TiO2 nanowire sensitized by organic dyes for photovoltaic applications: influence of binding groups and molecular dimension (2009) (0)
- O( N ) Scaling Simulations of Silicon Bulk and Surface Properties Based on a Non-Orthogonal Tight-Binding Hamiltonian (1995) (0)
- Ab-initio CrI 3 Electronic Structure and Raman Spectra (2018) (0)
- Using imaginary-time time-dependent density functional theory for robust convergence of ground states (2019) (0)
- Calculating the hyperfine tensors for group-IV impurity-vacancy centers in diamond using hybrid density functional theory (2022) (0)
- Heterointerface effects in the electro-intercalation of van der Waals heterostructures. (2017) (0)
- High resolution transmission electron microscope Imaging and first-principles simulations of atomic-scale features in graphene membrane (2012) (0)
- Atomic and Electronic Structure of Solids: Preface (2003) (0)
- Atomic and Electronic Structure of Solids: Crystalline solids (2003) (0)
- Observation of interband collective excitations in twisted bilayer graphene (2021) (0)
- The effect of pre-exisitng cracks on the stress-strain relation (2001) (0)
- Systematic analysis of superconductivity in magic-angle twister bilayer graphene nanodevices (2019) (0)
- Atomic and Electronic Structure of Solids: The single-particle approximation (2003) (0)
- Optical Characterization of Few-Layer Ferromagnetic Insulator Chromium(III) Iodide Crystals (2017) (0)
- An {\it ab-initio} multiscale method to investigate chemical embrittlement of metals (2012) (0)
- Transition Metal Dichalcogenides Layers with the Strain and the Charge Density Wave Order: Wannier Electronic Structure Modeling (2018) (0)
- Electronic Branched Flow in Graphene with Random Potential: Theory and Machine Learning Prediction (2018) (0)
- Intrinsic 1T' phase induced in atomically thin 2H-MoTe$_2$ by a single terahertz pulse (2019) (0)
- A density functional theory investigation of select transition metal dichalcogenides (2015) (0)
- A ug 2 01 9 Predicting outcomes of catalytic reactions using machine learning † (2019) (0)
- Interplay of Strain and Chemxca in Surfactant Monolayers. Bonding (1993) (0)
- Ab-Initio Studies of ALSB(001) Adatom Behavior and Reconstruction (2000) (0)
- Probing the microscopic origin of magnetism in two-dimensional materials using machine learning (2020) (0)
- Efficient determination of soft spots in amorphous solids using local structural information (2014) (0)
- Electronic Structure Modeling for 2D Layered Material Stacks (2017) (0)
- Coupling of atomistic and mesoscopic scales: visualizing the translocation of biopolymers through nanopores (2008) (0)
- Localized states of the topological flat bands in the 3 d transition metal kagome compound (2020) (0)
- On the Possibility of Passivation of Si(100) by Adsorption of Group-VI Atoms (1990) (0)
- A Tight-Binding Study of Amorphous-Crystalline Interfaces in Silicon (1997) (0)
- High performance WTe2-MoS2in-plane heterojunction Tunnel Field Effect Transistors (2018) (0)
- Diffusion of Vacancies in 4H-SiC (2017) (0)
- Graphene/MoS$_{2}$ Schottky diodes and their integration for metal base transistors (2014) (0)
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What Schools Are Affiliated With Efthimios Kaxiras?
Efthimios Kaxiras is affiliated with the following schools:
