Kai-Ming Ho

Q: What Schools Are Affiliated With Kai-Ming Ho

Kai-Ming Ho is affiliated with the following schools: University of California, Berkeley, University of Science and Technology of China, California Institute of Technology, Iowa State University, Stanford University, Hong Kong University of Science and Technology

Kai-Ming Ho's AcademicInfluence.com Rankings

Kai-Ming Ho

Physics

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Physics

Kai-Ming Ho's Degrees

PhD Physics University of California, Berkeley
Bachelors Physics University of California, Berkeley

Why Is Kai-Ming Ho Influential?

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According to Wikipedia, Kai-Ming Ho is a senior physicist at Ames Laboratory and distinguished professor in Department of Physics and Astronomy at Iowa State University. Honors 2012 Aneesur Rahman Prize for Computational Physics

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Kai-Ming Ho'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

A three-dimensional photonic crystal operating at infrared wavelengths (1998) (989)
Photonic band gaps in three dimensions: New layer-by-layer periodic structures (1994) (712)
All-metallic three-dimensional photonic crystals with a large infrared bandgap (2002) (587)
Structures of medium-sized silicon clusters (1998) (506)
A transferable tight-binding potential for carbon (1992) (484)
Diffusion, coalescence, and reconstruction of vacancy defects in graphene layers. (2005) (400)
First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo (1983) (376)
Structural optimization of Lennard-Jones clusters by a genetic algorithm (1996) (278)
Self-consistent mixed-basis approach to the electronic structure of solids (1979) (231)
On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets (2014) (209)
Non-basal slip systems in HCP metals and alloys: source mechanisms (2001) (206)
Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility (2002) (201)
Metallic photonic crystals at optical wavelengths (2000) (196)
Micromachined millimeter‐wave photonic band‐gap crystals (1994) (194)
Structural heterogeneity and medium-range order in Zr{sub x}Cu{sub 100-x} metallic glasses (2009) (187)
Effect of local structures and atomic packing on glass forming ability in CuxZr100−x metallic glasses (2010) (164)
Phase stability, bonding mechanism, and elastic constants of Mo5Si3 by first-principles calculation (1999) (152)
Structures and dynamical properties of C{sub n}, Si{sub n}, Ge{sub n}, and Sn{sub n} clusters with n up to 13 (2000) (139)
Experimental and theoretical results for a two‐dimensional metal photonic band‐gap cavity (1994) (138)
Metals on graphene: correlation between adatom adsorption behavior and growth morphology. (2012) (138)
Vibrational frequencies via total-energy calculations. Applications to transition metals (1984) (136)
Metals on Graphene: Interactions, Growth Morphology, and Thermal Stability (2013) (133)
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. (2004) (133)
An adaptive genetic algorithm for crystal structure prediction (2013) (132)
Ionization of medium-sized silicon clusters and the geometries of the cations (1998) (132)
Broadband optical absorption by tunable Mie resonances in silicon nanocone arrays (2015) (130)
Relativistic effects on ground state properties of 4d and 5d transition metals (1990) (129)
The geometry of small fullerene cages: C20 to C70 (1992) (126)
Bonding and charge transfer by metal adatom adsorption on graphene (2011) (123)
Environment-dependent tight-binding potential model (1996) (120)
A New Architecture for Transparent Electrodes: Relieving the Trade‐Off Between Electrical Conductivity and Optical Transmittance (2011) (119)
On Realizing Higher Efficiency Polymer Solar Cells Using a Textured Substrate Platform (2011) (118)
An environment-dependent tight-binding potential for Si (1999) (116)
Atomistic cluster alignment method for local order mining in liquids and glasses (2010) (116)
Vibrational frequencies and structural properties of transition metals via total-energy calculations (1982) (114)
Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy (2012) (112)
Photonic Band Gaps in Experimentally Realizable Periodic Dielectric Structures (1991) (111)
Modeling ionic mobilities by scattering on electronic density isosurfaces: Application to silicon cluster anions (2000) (111)
Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study (2004) (110)
Growth morphology and properties of metals on graphene (2015) (108)
STRUCTURES OF GERMANIUM CLUSTERS : WHERE THE GROWTH PATTERNS OF SILICON AND GERMANIUM CLUSTERS DIVERGE (1999) (106)
Structural and electronic properties of the martensitic alloys TiNi, TiPd, and TiPt (1997) (106)
Photonic band gaps in colloidal systems (1998) (105)
Extremely Efficient Indium–Tin‐Oxide‐Free Green Phosphorescent Organic Light‐Emitting Diodes (2012) (101)
Tight-binding molecular dynamics with linear system-size scaling (1994) (98)
Laser-induced graphitization on a diamond (111) surface. (2000) (97)
Nonbasal deformation modes of HCP metals and alloys: Role of dislocation source and mobility (2002) (95)
Prediction of a {1122} hcp stacking fault using a modified generalized stacking-fault calculation (1997) (94)
Terahertz spectroscopy of three-dimensional photonic band-gap crystals. (1994) (93)
Observation of surface states on Ag(100) by infrared and visible electroreflectance spectroscopy (1981) (93)
Light propagation in semi-infinite photonic crystals and related waveguide structures (2003) (93)
Guiding, bending, and splitting of electromagnetic waves in highly confined photonic crystal waveguides (2001) (91)
Influence of the electronic structure on the ductile behavior of B2 CsCl-type AB intermetallics (2009) (88)
The geometry of large fullerene cages: C72 to C102 (1993) (87)
Quasiatomic orbitals for ab initio tight-binding analysis (2008) (86)
Exceptionally Directional Sources With Photonic-Bandgap Crystals (2001) (85)
Defect structures in metallic photonic crystals (1996) (84)
Structures of large fullerenes: C60 to C94 (1992) (84)
Vacancy defects and the formation of local haeckelite structures in graphene from tight-binding molecular dynamics (2006) (83)
Zero-Strain Na2FeSiO4 as Novel Cathode Material for Sodium-Ion Batteries. (2016) (82)
Homogenization of acoustic metamaterials of Helmholtz resonators in fluid (2008) (81)
Infrared filters using metallic photonic band gap structures on flexible substrates (1997) (80)
New layered structures of cuprous chalcogenides as thin film solar cell materials: Cu2Te and Cu2Se. (2013) (79)
Microscopic analysis of interatomic forces in transition metals with lattice distortions (1983) (79)
Microscopic origin of slow dynamics at the good glass forming composition range in Zr1-xCux metallic liquids (2010) (78)
Electronic and optical properties of novel carbon allotropes (2015) (76)
Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm. (2014) (76)
Structure and dynamics at metal surfaces (1993) (75)
Effect of disorder on photonic band gaps (1999) (75)
Application of structural symmetries in the plane-wave-based transfer-matrix method for three-dimensional photonic crystal waveguides (2003) (74)
Effect of the magnetic permeability on photonic band gaps (1997) (72)
Surface energy bands and atomic position of Cl chemisorbed on cleaved Si(111) (1978) (71)
First-principles pseudopotential calculations for hydrogen in 4d transition metals. I. Mixed-basis method for total energies and forces (1992) (71)
Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations (2003) (70)
Spatially Resolved Distribution Function and the Medium-Range Order in Metallic Liquid and Glass (2011) (69)
Woodpile Metallic Photonic Crystals Fabricated by Using Soft Lithography for Tailored Thermal Emission (2007) (67)
High-quality ZnO nanowire arrays directly fabricated from photoresists. (2009) (67)
Ultrafast terahertz snapshots of excitonic Rydberg states and electronic coherence in an organometal halide perovskite (2017) (66)
Metal Nanostructure Formation on Graphene: Weak versus Strong Bonding (2011) (66)
Chemisorption-Site Geometry from Polarized Photoemission - Si(111)Cl and Ge(111)Cl (1976) (65)
Surface-state contribution to the electroreflectance of noble metals (1980) (65)
Experimental and ab initio molecular dynamics simulation studies of liquid Al[subscript 60]Cu[subscript 40] alloy (2009) (64)
Lattice Symmetry Applied in Transfer-Matrix Methods for Photonic Crystals (2003) (64)
Ultrafast manipulation of topologically enhanced surface transport driven by mid-infrared and terahertz pulses in Bi2Se3 (2018) (63)
Finding the reconstructions of semiconductor surfaces via a genetic algorithm [rapid communication] (2004) (63)
Observation of surface states at the metal-electrolyte interface by electroreflectance spectroscopy (1983) (63)
Optimized dipole antennas on photonic band gap crystals (1995) (62)
A light-induced phononic symmetry switch and giant dissipationless topological photocurrent in ZrTe5 (2021) (62)
Environment-Dependent Tight-Binding Model for Molybdenum (1998) (61)
van der Waals epitaxial growth of atomically thin Bi₂Se₃ and thickness-dependent topological phase transition. (2015) (60)
CALCULATED POLARIZABILITIES OF INTERMEDIATE-SIZE SI CLUSTERS (1999) (60)
Hydrogen chemisorption on Si(111) (1977) (59)
Electronic properties of Nb 3 Ge and Nb 3 Al from self-consistent pseudopotentials. I. Band structure and density of states (1979) (59)
Adsorption and growth morphology of rare-earth metals on graphene studied by ab initio calculations and scanning tunneling microscopy (2010) (58)
A layer‐by‐layer metallic photonic band‐gap structure (1996) (57)
Quantum size effect on the diffusion barriers and growth morphology of Pb/Si(111). (2006) (56)
Ultrahigh-pressure phases of H2O ice predicted using an adaptive genetic algorithm (2011) (55)
Development of interatomic potentials appropriate for simulation of devitrification of Al90Sm10 alloy (2015) (55)
Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals (2004) (55)
Search for the ground‐state structure of C84 (1992) (55)
Dynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr1−xCux alloys (2011) (55)
Cooling rates dependence of medium-range order development in C u 64 . 5 Z r 35 . 5 metallic glass (2015) (54)
Structure and dynamics at the Al(111)-surface (1995) (54)
Magic structures of h-passivated 110 silicon nanowires. (2006) (53)
Atomic size and chemical effects on the local order of Zr2M (M= Co, Ni, Cu, and Ag) binary liquids (2010) (53)
Energetics of local clusters in Cu64.5Zr35.5 metallic liquid and glass (2010) (53)
Double‐etch geometry for millimeter‐wave photonic band‐gap crystals (1994) (52)
Dielectric matrix scheme for fast convergence in self-consistent electronic-structure calculations (1982) (52)
Optimizing nanosheet-based ZnO hierarchical structure through ultrasonic-assisted precipitation for remarkable photovoltaic enhancement in quasi-solid dye-sensitized solar cells (2012) (52)
Theoretical calculations and experimental measurements of the structure of Ti5Si3 with interstitial additions (2000) (52)
Waveguides in three-dimensional metallic photonic band-gap materials (1999) (52)
First principles calculations of lattice relaxation at low index surfaces of Cu (1993) (51)
Diamagnetic response of metallic photonic crystals at infrared and visible frequencies. (2006) (51)
Gutzwiller density functional theory for correlated electron systems (2007) (51)
First principles calculation of lattice relaxation and surface phonons on Al(100) (1988) (51)
Phase Diagram and Electronic Structure of Praseodymium and Plutonium (2015) (51)
Impedance of photonic crystals and photonic crystal waveguides (2004) (50)
Anomalous resistivities of A15 metals: insights from band theory (1978) (49)
Dissociation Energies of Silicon Clusters: A Depth Gauge for the Global Minimum on the Potential Energy Surface (1998) (49)
Effects of sub-Tg annealing on Cu64.5Zr35.5 glasses: A molecular dynamics study (2014) (49)
Photonic band gap effect in layer-by-layer metallic photonic crystals (2003) (48)
Adaptive Variational Quantum Dynamics Simulations (2020) (47)
Inverse Face‐Centered Cubic Thin Film Photonic Crystals (2001) (47)
Microlens array induced light absorption enhancement in polymer solar cells. (2013) (47)
Reconstruction and evaporation at graphene nanoribbon edges (2010) (45)
Surface state effects on the electroreflectance spectroscopy of Au single crystal surfaces (1984) (45)
Cooling rate dependence of structural order in Al90Sm10 metallic glass (2016) (45)
Theory of photoemission from metallic Ce (1982) (45)
Photonic band gaps of porous solids (2000) (45)
Temperature-dependent structure evolution in liquid gallium (2017) (45)
Stable CdTe solar cell with V2O5 as a back contact buffer layer (2016) (44)
First-principles investigation of metal-hydrogen interactions in NbH (1984) (44)
Magnetic and electronic properties of the nickel clusters Nin (n ⩽ 30) (2011) (44)
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10. (2004) (43)
Finding the low-energy structures of Si[001] symmetric tilted grain boundaries with a genetic algorithm (2009) (43)
Complete three-dimensional photonic bandgap in a simple cubic structure (2001) (43)
THEORETICAL STUDY OF DIPOLE ANTENNAS ON PHOTONIC BAND-GAP MATERIALS (1996) (43)
Stabilities and fragmentation energies of Sin clusters (n = 2–33) (2009) (43)
Organic Light‐Emitting Diode Sensing Platform: Challenges and Solutions (2011) (43)
Electronic structure and transport of a carbon chain between graphene nanoribbon leads (2011) (43)
Phase transitions in MgSiO3 post-perovskite in super-Earth mantles (2017) (42)
‘Crystal Genes’ in Metallic Liquids and Glasses (2016) (42)
Physical trends in amorphous carbon: A tight-binding molecular-dynamics study (2004) (41)
Identification of post-pyrite phase transitions in SiO2 by a genetic algorithm (2011) (41)
Soft holographic interference lithography microlens for enhanced organic light emitting diode light extraction. (2011) (41)
Energetic and fragmentation stability of water clusters (H2O)n, n = 2–30 (2011) (41)
First-principles studies of structures and stabilities of Pb/Si(111) (2003) (40)
Maximum superconducting transition temperatures in A15 compounds (1978) (40)
Energetics of vacancy and substitutional impurities in aluminum bulk and clusters (1997) (40)
Evaluation of Ionic Mobilities by Coupling the Scattering on Atoms and on Electron Density (2000) (40)
Melting of small Sn clusters by ab initio molecular dynamics simulations (2004) (39)
Three-Dimensional Photonic Band Gaps in Modified Simple Cubic Lattices (2002) (38)
Structure and dynamics of liquid Ni36Zr64byab initiomolecular dynamics (2011) (38)
Efficient step-merged quantum imaginary time evolution algorithm for quantum chemistry. (2020) (38)
Waveguides in three-dimensional layer-by-layer photonic crystals (2003) (38)
High island densities and long range repulsive interactions: Fe on epitaxial graphene. (2012) (37)
Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator (2020) (37)
Crystalline 'Genes' in Metallic Liquids (2014) (37)
Fundamental Link between β Relaxation, Excess Wings, and Cage-Breaking in Metallic Glasses. (2018) (37)
Growth morphology and thermal stability of metal islands on graphene (2012) (36)
Laser-micromachined millimeter-wave photonic band-gap cavity structures (1995) (36)
High Efficiency GaN Light-Emitting Diodes With Two Dimensional Photonic Crystal Structures of Deep-Hole Square Lattices (2010) (35)
Effects of d − f correlation on the mixed-valent properties of Ce systems (1983) (35)
Higher-order incidence transfer matrix method used in three-dimensional photonic crystal coupled-resonator array simulation. (2006) (35)
Negative effective gravity in water waves by periodic resonator arrays. (2011) (35)
Self-consistent electronic structure of transition-metal surfaces: The Mo (001) surface (1978) (35)
Design of midinfrared photodetectors enhanced by resonant cavities with subwavelength metallic gratings (2008) (35)
Structures and stabilities of Pb(n) (n <or= 20) clusters. (2009) (35)
Molecular Dynamic Simulation of a Homogeneous bcc->hcp Transition (2001) (35)
Structure of Si(1 1 4) determined by global optimization methods (2004) (35)
Dielectric waveguides in two-dimensional photonic bandgap materials (1999) (34)
Temperature dependence of the vibrational modes of molybdenum (1983) (34)
Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach. (2017) (34)
Heat-induced transformation of nanodiamond into a tube-shaped fullerene: a molecular dynamics simulation. (2003) (34)
Role of Surface Stress on the Reactivity of Anatase TiO2(001). (2017) (33)
Comparing efficiencies of genetic and minima hopping algorithms for crystal structure prediction. (2010) (33)
Highly localized quasiatomic minimal basis orbitals for Mo from ab initio calculations (2007) (33)
Waveguide networks in three-dimensional layer-by-layer photonic crystals (2004) (32)
Odd-Integer Quantum Hall States and Giant Spin Susceptibility in p-Type Few-Layer WSe_{2}. (2017) (32)
Ferromagnetic Quantum Critical Point Avoided by the Appearance of Another Magnetic Phase in LaCrGe_{3} under Pressure. (2016) (32)
Statistical model of defects in Al-H system (2010) (32)
Undissociated screw dislocation in Si: Glide or shuffle set? (2006) (32)
Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys. (2019) (32)
Fragmentation behavior of Gen clusters (2<= n<=33) (2008) (32)
Interface mobility and the liquid-glass transition in a one-component system described by an embedded atom method potential (2006) (32)
The formation of pentagon-heptagon pair defect by the reconstruction of vacancy defects in carbon nanotube (2008) (32)
Short- and medium-range order in a Zr[subscript 73]Pt[subscript 27] glass: Experimental and simulation studies (2008) (32)
Determination of the Geometry of the Reconstructed Au(110) Surface with First Principles Total-Energy Calculations (1987) (31)
Evolution of short- and medium-range order in the melt-quenching amorphization of Ge2Sb2Te5 (2018) (31)
Effects of Nanometer-Scale Photonic Crystal Structures on the Light Extraction From GaN Light-Emitting Diodes (2010) (31)
Large-scale atomistic study of core structures and energetics of dislocations in hexagonal close packed metals (2000) (31)
Interface Structure Prediction from First-Principles (2014) (31)
Self-consistent pseudopotential calculations for the ideal (001) surface of Nb (1977) (31)
AD-DIMER DIFFUSION BETWEEN TROUGH AND DIMER ROW ON SI(100) (1998) (31)
Large magnetic anisotropy predicted for rare-earth-free Fe16-xCoxN2 alloys (2016) (30)
Photonic band-gap microcavities in three dimensions (1999) (30)
Formation and development of dislocation in graphene (2013) (30)
Improved Surface Wettability of Polyurethane Films by Ultraviolet Ozone Treatment (2010) (30)
Improved Surface Wettability of Polyurethane Films by Ultraviolet Ozone Treatment (2010) (30)
Microporous phase-separated films of polymer blends for enhanced outcoupling of light from OLEDs. (2011) (30)
Analytic modal solution to light propagation through layer-by-layer metallic photonic crystals (2003) (30)
Mo(001) Surface: A Self-Consistent Calculation of the Electronic Structure (1978) (30)
Molecular dynamics investigation of dynamical heterogeneity and local structure in the supercooled liquid and glass states of Al (2008) (29)
Theoretical investigation of off-plane propagation of electromagnetic waves in two-dimensional photonic crystals (1998) (29)
Fabrication of metallic nanowires and nanoribbons using laser interference lithography and shadow lithography (2010) (29)
Predicting binding sites of hydrolase-inhibitor complexes by combining several methods (2004) (29)
Three-dimensional metallic photonic crystals fabricated by soft lithography for midinfrared applications (2006) (29)
Slot antennas on photonic band gap crystals (1997) (29)
Short- and medium-range order in amorphous Zr 2 Ni metallic alloy (2010) (29)
Formation of carbon nanotube semiconductor-metal intramolecular junctions by self-assembly of vacancy defects (2007) (28)
Optical photonic crystals synthesized from colloidal systems of polystyrene spheres and nanocrystalline titania (1999) (28)
Structural trends in amorphous carbon (1994) (28)
Waveguide bends in three-dimensional layer-by-layer photonic bandgap materials (1999) (28)
Surface states on the (001) surface of Nb (1976) (28)
Surface states on the (001) surface of Nb (1976) (28)
Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 Cathode (2015) (28)
Theoretical investigation of defects in photonic crystals in the presence of dielectric losses (1998) (28)
First-principles total energy calculations applied to displacive transformations (1990) (28)
Atomic models, domain-wall arrangement, and electronic structure of the dense Pb/Si(111)-(3)×(3) phase (2002) (27)
Mode distribution in coherently amplifying random media (2001) (27)
Polarization Engineering of Thermal Radiation Using Metallic Photonic Crystals (2008) (27)
Light coupling with multimode photonic crystal waveguides (2004) (27)
Anomalous propagation loss in photonic crystal waveguides. (2004) (27)
Diffusion in a Cu-Zr metallic glass studied by microsecond-scale molecular dynamics simulations (2015) (27)
Tight-binding molecular-dynamics simulation of buckyball collisions (1993) (27)
Platelike structures of semiconductor clusters Ge(n) (n = 40-44). (2009) (27)
Step-dependent surface states on silicon (111) (1976) (26)
The structure and growth mechanism of VO2 nanowires (2009) (26)
Reducing optical losses in organic solar cells using microlens arrays: theoretical and experimental investigation of microlens dimensions. (2015) (26)
Structural signature and transition dynamics of Sb2Te3 melt upon fast cooling. (2018) (26)
Ab initio molecular dynamics simulation of liquid Al88Si12 alloys. (2005) (26)
Exploration of tetrahedral structures in silicate cathodes using a motif-network scheme (2015) (26)
Potential energy surfaces of SimOn cluster formation and isomerization. (2005) (26)
First-principles determination of the Σ = 13 {510} symmetric tilt boundary structure in silicon and germanium (1998) (25)
Comparison of the growth patterns of Si(n) and Ge(n) clusters (n = 25-33). (2008) (25)
Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds (2019) (25)
Structural and dynamical properties of liquid Ag74Ge26 alloy studied by experiments and ab initio molecular dynamics simulation (2015) (25)
Structures and magnetic properties of Fe clusters on graphene (2014) (25)
Structural and dynamical properties of liquid Cu 80 Si 20 alloy studied experimentally and by ab initio molecular dynamics simulations (2011) (24)
Competition between fcc and icosahedral short-range orders in pure and samarium-doped liquid aluminum from first principles (2011) (24)
Ultrafast nonthermal terahertz electrodynamics and possible quantum energy transfer in the Nb3Sn superconductor (2019) (23)
Vertically aligned ZnO/amorphous-Si core–shell heterostructured nanowire arrays (2010) (23)
Structures and energies of compression twin boundaries in hcp Ti and Zr (1995) (23)
Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets. (2016) (23)
Unique dynamic appearance of a Ge-Si ad-dimer on Si(001). (2000) (23)
Relative stability of C78 isomers (1992) (23)
Ab initio phonon dynamics of iridium (1998) (23)
Surface structure of gold and silver (110)-surfaces (1995) (23)
Fe-Si networks in Na2FeSiO4 cathode materials. (2016) (23)
Composition-dependent stability of the medium-range order responsible for metallic glass formation (2014) (23)
Layer-by-layer photonic crystal fabricated by low-temperature atomic layer deposition (2007) (22)
Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation (2021) (22)
Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al (2014) (22)
Structural characterization of thin film photonic crystals (2001) (22)
sp3-hybridized framework structure of group-14 elements discovered by genetic algorithm (2014) (22)
Local structure order in Pd78Cu6Si16 liquid (2015) (22)
The Structure of Ultrathin H-Passivated (112) Silicon Nanowires (2007) (22)
Interface relaxation and electronic corrugation in the Pb/Si (111) -Pb-α-√3×√3 (2005) (22)
Crystallographic phase transition and island height selection in In/Si(111) growth (2008) (22)
γ-α isostructural transition in cerium. (2013) (22)
Visible three-dimensional metallic photonic crystal with non-localized propagating modes beyond waveguide cutoff. (2007) (22)
High-efficiency calculations for three-dimensional photonic crystal cavities. (2006) (22)
Size-and Strain-Dependent Electronic Structures in H-Passivated Si [112] Nanowires (2008) (22)
Predicting Complex Relaxation Processes in Metallic Glass. (2019) (22)
Manipulation of Dirac cones in intercalated epitaxial graphene (2017) (22)
Add-drop filters in three-dimensional layer-by-layer photonic crystals using waveguides and resonant cavities (2006) (21)
Correlated piecewise diffusion of a Ge ad-dimer on the Si(001) surface (2000) (21)
Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity (2019) (21)
Transferability of the slater-koster tight-binding scheme from an environment-dependent minimal-basis perspective (2005) (21)
Fe-Fe adatom interaction and growth morphology on graphene (2011) (21)
Strain effect on the adsorption, diffusion, and molecular dissociation of hydrogen on Mg (0001) surface. (2013) (21)
Lattice distortion and electron charge redistribution induced by defects in graphene (2016) (21)
Structures of Aln (n = 27, 28, 29 and 30) clusters with double-tetrahedron structures (2008) (21)
Broadband light absorption enhancement in polymer photovoltaics using metal nanowall gratings as transparent electrodes. (2012) (21)
The Anisotropic Free Energy of the Solid-Liquid Phase Boundary in Al (2002) (21)
Core properties of dislocations in YCu and YAg B2 intermetallic compounds (2010) (21)
Atomic structure and magnetic properties of Fe1–xCox alloys (2012) (20)
Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor (2017) (20)
Appearance of bulk-like motifs in Si, Ge, and Al clusters. (2010) (20)
Discovery of a metastable Al20Sm4 phase (2015) (20)
Structures of defects on anatase TiO2(001) surfaces. (2017) (19)
The role of pentagon–heptagon pair defect in carbon nanotube: The center of vacancy reconstruction (2010) (19)
Gutzwiller hybrid quantum-classical computing approach for correlated materials (2020) (19)
Visible Frequency Thin Film Photonic Crystals from Colloidal Systems of Nanocrystalline Titania and Polystyrene Microspheres (2002) (19)
Strong correlations of dynamical and structural heterogeneities with localized soft modes in a Cu-Zr metallic glass (2014) (19)
Understanding CrGeTe3: an abnormal phase change material with inverse resistance and density contrast (2019) (19)
Comparison of Helium Atom Scattering Surface Phonon Dispersion Curves of the (1 × 2) Reconstructed Au(110) Surface with First-Principle Calculations (1989) (19)
First-principles study of the Na(110) surface (1989) (19)
Geometric structures of Ge(n) (n=34-39) clusters. (2010) (19)
A first-principles study of Group IV dimer chains on Si(100) (2005) (19)
Structures and stabilities of alkaline earth metal peroxides XO2 (X = Ca, Be, Mg) studied by a genetic algorithm (2013) (19)
A first-principles divide-and-conquer approach for electronic structure of large systems and its application to graphene nanoribbons (2009) (19)
Model reconstructions for the Si(337) orientation (2005) (19)
Magnetocrystalline anisotropy in cobalt based magnets: a choice of correlation parameters and the relativistic effects (2017) (18)
Magnetism of new metastable cobalt-nitride compounds. (2018) (18)
PHOTONIC BAND STRUCTURE (1998) (18)
Unconventional phase selection in high-driven systems: A complex metastable structure prevails over simple stable phases (2015) (18)
Local structure origin of ultrafast crystallization driven by high-fidelity octahedral clusters in amorphous Sc0.2Sb2Te3 (2019) (18)
Oxidation pattern of small silicon oxide clusters: structures and stability of Si6On (n = 1-12). (2006) (18)
Diffracted moiré fringes as analysis and alignment tools for multilayer fabrication in soft lithography (2005) (18)
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation (2011) (18)
Zn2TiO4-ZnO Nanowire Axial Heterostructures Formed by Unilateral Diffusion (2011) (18)
Bloch mode reflection and lasing threshold in semiconductor nanowire laser arrays (2005) (18)
Experimental Observation of Negative Effective Gravity in Water Waves (2013) (18)
The local structural differences in amorphous Ge-Sb-Te alloys (2019) (18)
Efficient first-principles simulation of noncontact atomic force microscopy for structural analysis. (2009) (18)
Effects of Oxygen Impurities on Glass-Formation Ability in Zr2Cu Alloy. (2016) (17)
Structure and dynamics of liquid Al1-xsix alloys by ab initio molecular dynamics simulations (2009) (17)
Probing Defect‐Induced Midgap States in MoS2 Through Graphene–MoS2 Heterostructures (2015) (17)
Ultrafast Control of Excitonic Rashba Fine Structure by Phonon Coherence in the Metal Halide Perovskite CH_{3}NH_{3}PbI_{3}. (2019) (17)
Appearance of the bulk motif in Al clusters. (2008) (17)
Tailor plasmons in pentacene/graphene heterostructures with interlayer electron transfer. (2019) (17)
Self-consistent pseudopotential calculation of the electronic structure of Nb (1977) (17)
Light propagation through photonic crystal waveguide bends by eigenmode examinations (2003) (17)
Cooling rate dependence of structural order in Ni62Nb38 metallic glass (2018) (17)
Bergman-type medium-range order in rapidly quenched Ag0.74Ge0.26 eutectic alloy studied by ab initio molecular dynamics simulation (2014) (16)
A planar four-port channel drop filter in the three-dimensional woodpile photonic crystal. (2009) (16)
Strain Effects in Ge/Si and Si/Ge Core/Shell Nanowires (2011) (16)
Development of interatomic potential for Al-Tb alloys using a deep neural network learning method. (2020) (16)
Bergman-type medium range order in amorphous Zr77Rh23 alloy studied by ab initio molecular dynamics simulations (2019) (16)
Global structural optimization of Si magic clusters on the Si(111) 7×7 surface (2005) (16)
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems (2013) (16)
Nature of the Insulating Ground State of the 5d Postperovskite CaIrO3. (2015) (16)
Icosahedral short-range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study (2012) (16)
Achieving a photonic band edge near visible wavelengths by metallic coatings (2006) (16)
Medium-sized silicon oxide clusters by Si3O3-ring assembly (2003) (16)
Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study (2017) (16)
Polarized thermal radiation by layer-by-layer metallic emitters with sub-wavelength grating. (2008) (16)
Tight-binding calculation studies of vacancy and adatom defects in graphene (2016) (16)
Double icosahedron‐based motif of Nin (n = 20−30) (2012) (16)
Structure, Stability, and Electronic Properties of Large Fullerenes (1993) (15)
A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation (2011) (15)
Material simulations with tight-binding molecular dynamics (1997) (15)
New Motif of Silicon Segregation in Silicon Monoxide Clusters (2008) (15)
Structure and Metal-to-Insulator Transition of VO2 Nanowires Grown on Sapphire Substrates (2010) (15)
Electronic structures of C82 fullerene isomers (1994) (15)
Photonic band gap (1991) (15)
Hydrogen in aluminum during alkaline corrosion (2010) (15)
Molecular dynamics simulation of the solid-liquid interface migration in terbium. (2018) (15)
Ab initio pseudopotential calculations of total energies and forces for hydrogen in palladium (1991) (15)
Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation. (2018) (15)
Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations (2020) (15)
Structures and stability of metal-doped GenM (n = 9, 10) clusters (2015) (14)
Evolution of optical properties of tin film from solid to liquid studied by spectroscopic ellipsometry and ab initio calculation (2014) (14)
Stability of the 1144 phase in iron pnictides (2018) (14)
Novel penta-graphene nanotubes: strain-induced structural and semiconductor-metal transitions. (2017) (14)
Computationally-driven discovery of a family of layered LiNiB polymorphs. (2019) (14)
Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study (2015) (14)
Three-center tight-binding potential model for C and Si (2015) (14)
Impact of deformation on the atomic structures and dynamics of a Cu-Zr metallic glass: A molecular dynamics study (2014) (14)
Structural hierarchy as a key to complex phase selection in Al-Sm (2017) (14)
Material research with tight-binding molecular dynamics (1994) (14)
Hydrogen adatom interaction on graphene: A first principles study (2018) (14)
Nonclassical "explosive" nucleation in Pb/Si(111) at low temperatures. (2014) (14)
Experimental and ab initio structural studies of liquid Zr[subscript 2]Ni (2009) (14)
New structures and algorithms for photonic band gaps (1994) (14)
Analysis of photon recycling using metallic photonic crystal (2007) (13)
Optimizing the Q value in three-dimensional metallic photonic band gap crystals (1998) (13)
Short-and medium-range order in a Zr73Pt27 glass : Experimental and simulation studies (2008) (13)
Reliability of pseudopotential charge densities. [Molecular Si] (1979) (13)
Calculated structural-dependent optical properties of alloys TiNi, TiPd, and TiPt (1998) (13)
Which D2 fullerene isomer of C84 has been observed (1993) (13)
Bulklike structures for medium-sized Al(n) (n=31-40) clusters. (2009) (13)
Tight-binding Hamiltonian from first-principles calculations (2008) (13)
Photonic band gaps with layer‐by‐layer double‐etched structures (1996) (13)
Structures and magnetic properties of Co-Zr-B magnets studied by first-principles calculations (2015) (13)
Comparative study of local atomic structures in Zr2CuxNi1−x (x = 0, 0.5, 1) metallic glasses (2015) (13)
A computational study of diffusion in a glass-forming metallic liquid (2015) (13)
Discovery of a meta-stable Al–Sm phase with unknown stoichiometry using a genetic algorithm (2014) (13)
Propagation loss in three-dimensional photonic crystal waveguides with imperfect confinement (2003) (13)
Electronic properties of Nb 3 Ge and Nb 3 Al from self-consistent pseudopotentials. II. Bonding, electronic charge distributions, and structural transformation (1979) (12)
From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties (2019) (12)
The electronic structure of diamond-like amorphous carbon (1994) (12)
High-resolution electron energy-loss spectroscopy analysis of Ag(001): discovery of a new surface longitudinal mode using first-principles phonon calculations (1991) (12)
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules. (2016) (12)
Effects of d − f correlation on the mixed-valence properties of cerium systems: The f -band problem (1984) (12)
Ab initio phonon dynamics of rhodium from a generalized supercell approach. (1998) (12)
Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid (2011) (12)
Tight-binding molecular dynamics for materials simulations (1996) (12)
Total Energy Calculations for Structural Phase Transformations (1990) (11)
Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses (2016) (11)
Interplay between indirect interaction and charge-density wave in Pb-adsorbedIn(4×1)−Si(111) (2007) (11)
Crystal genes in a marginal glass-forming system of Ni50Zr50. (2017) (11)
Medium-range icosahedral order in quasicrystal-forming Zr2Pd binary metallic glass (2011) (11)
Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model (1996) (11)
Helicity-dependent terahertz photocurrent and phonon dynamics in hybrid metal halide perovskites. (2019) (11)
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory (2015) (11)
Short- and medium-range orders in Al90Tb10 glass and their relation to the structures of competing crystalline phases (2021) (11)
Environment-Dependent Tight-Binding Potential Models (1997) (11)
Atomic Structure Prediction of Nanostructures, Clusters and Surfaces (2013) (11)
Global Optimization of 2-Dimensional Nanoscale Structures: A Brief Review (2009) (11)
Coherent band-edge oscillations and dynamic longitudinal-optical phonon mode splitting as evidence for polarons in perovskites (2020) (11)
Metal-nanowall grating transparent electrodes: achieving high optical transmittance at high incident angles with minimal diffraction. (2013) (11)
Three-dimensional threading approach to protein structure recognition (2004) (11)
The Effect of Photonic Crystals on Dipole Antennas (1999) (11)
Vacancy defects in aluminum formed during aqueous dissolution (2011) (11)
Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO–NEGF approach (2013) (11)
Prediction of cooling rate dependent ordering in metallic glass transition using a two-state model (2010) (11)
First-principles study of C96 fullerene isomers (1993) (11)
Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene. (2021) (11)
Search for most stable structure of Si8H8 cluster (2003) (11)
Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation (2018) (10)
Atomistic processes of grain boundary motion and annihilation in graphene (2013) (10)
Fe-Si networks and charge/discharge-induced phase transitions in Li2FeSiO4 cathode materials. (2018) (10)
HYDROGEN-INDUCED STRUCTURAL CHANGES IN TETRAHEDRAL AMORPHOUS CARBON (1998) (10)
Modeling electrochemical and metal-phase processes during alkaline aluminum corrosion (2011) (10)
Magnetic Moment Enhancement for Mn7 Cluster on Graphene (2014) (10)
Temperature dependence of the phonon frequencies of molybdenum: a tight-binding molecular dynamics study (1999) (10)
Strongly-driven coarsening of height-selected Pb islands on Si(111) (2007) (10)
Coverage-dependent collective diffusion of a dense Pb wetting layer on Si(111). (2012) (10)
Modeling electrochemical and metal-phase processes during alkaline aluminum corrosion (2011) (10)
First principles total energy calculations for the honeycomb model of the √3 × √3 Ag/Si(111) surface (1989) (10)
Two-phonon spectrum of diamond: A molecular dynamics study (1990) (10)
THE STRUCTURE AND LATTICE DYNAMICS OF UNRECONSTRUCTED FCC (001) AND (111) METAL SURFACES (1994) (10)
Theoretical study on the structures and optical absorption of Si₁₇₂ nanoclusters. (2015) (10)
First principles calculations of surface phonons for Cu(110) (1993) (10)
Synthesis of thin film photonic crystals (2001) (10)
Origin of the zone-center [001] LO-phonon anomaly in superconducting hcp transition metals (1981) (9)
Metallic bonding and the character of electronic states in Nb/sub 3/Ge and Nb/sub 3/Al (1978) (9)
Highly responsive ground state of PbTaSe2: Structural phase transition and evolution of superconductivity under pressure (2017) (9)
An Efficient Scheme for Crystal Structure Prediction Based on Structural Motifs (2017) (9)
Integrated horns for improved side coupling into in-plane three-dimensional photonic crystal waveguides (2004) (9)
Si78 double cage structure and special optical properties. (2015) (9)
Effects of Dopants on the Glass Forming Ability in Al-Based Metallic Alloy (2018) (9)
Mixed SiGe ad-dimer on Si(0 0 1): diffusion triggers intermixing (2002) (9)
O(N) tight-binding molecular dynamics study of amorphous carbon (1997) (9)
Renormalization of the H -point phonon anomaly in molybdenum (1983) (9)
Diffusion of Pb adatom and ad-dimer on Si(1 0 0) from ab initio studies (2006) (9)
Topological states in A15 superconductors (2018) (9)
Chemical bonding analysis for solid-state systems using intrinsic oriented quasiatomic minimal-basis-set orbitals (2010) (9)
Charge oscillations and interaction between potassium adatoms on graphene studied by first-principles calculations (2015) (9)
A first-principles study of oxidation pattern in magic Si7 cluster (2006) (9)
A tight-binding molecular dynamics study of phonon anharmonic effects in diamond and graphite (1997) (8)
PHOTONIC GAPS IN PERIODIC DIELECTRIC STRUCTURES (1992) (8)
Interplay of spin-orbit and entropic effects in cerium (2014) (8)
Signature of Al11Sm3 fragments in undercooled Al90Sm10 liquid from ab initio molecular dynamics simulations (2011) (8)
Enhanced complete photonic band gap in the optimized planar diamond structure (2003) (8)
New stable Re–B phases for ultra-hard materials (2014) (8)
Honeycomb chain structure of the Au/Si(111)-(5×2) surface reconstruction: A first-principles study (2008) (8)
Exploring new phases of Fe3−xCoxC for rare-earth-free magnets (2017) (8)
First principles surface phonon calculations (1990) (8)
Structures and magnetic properties of iron silicide from adaptive genetic algorithm and first-principles calculations (2018) (8)
Novel superconducting structures of BH2 under high pressure. (2019) (8)
Cluster-Expansion Model for Complex Quinary Alloys: Application to Alnico Permanent Magnets (2017) (8)
First-principles study of direct and narrow band gap semiconducting β-CuGaO2 (2015) (8)
A theoretical study of a nano-opto-mechanical sensor using a photonic crystal-cantilever cavity (2012) (8)
Photonic crystal: energy-related applications (2012) (8)
Polyamorphism in K2Sb8Se13 for multi-level phase-change memory (2020) (8)
Impact of interface relaxation on the nanoscale corrugation in Pb/Si(1 1 1) islands (2006) (8)
Two-step nucleation of the Earth’s inner core (2021) (8)
Investigation of partitionless growth of ε-Al60Sm11 phase in Al-10 at% Sm liquid (2017) (8)
Theoretical Prediction of Si2-Si33 Absorption Spectra. (2017) (8)
Zero-Strain Na 2 FeSiO 4 as Novel Cathode Material for Sodium-Ion Batteries (2016) (8)
Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations (2017) (8)
Photonic Band Gap Structures: Studies of the Transmission Coefficient (1996) (8)
The $\gamma$-$\alpha$ iso-structural Transition in Cerium, a Critical Element (2013) (8)
Structure, bonding nature and transition dynamics of amorphous Te (2021) (8)
Addimer diffusion along the trough between dimer rows on Si(001) (1999) (7)
Structural and dynamical heterogeneity in molten Si-rich oxides (2010) (7)
Competition between area and height evolution of Pb islands on a Si(111) surface (2009) (7)
Structure and stability of the Si(1 0 5) surface (2003) (7)
How Big Does a Si Nanocluster Favor Bulk Bonding Geometry (2016) (7)
Structural and electronic properties of T graphene nanotubes: a first-principles study (2019) (7)
Structures ofSi7H2m(m=1–7)clusters by global optimization (2006) (7)
Short- and medium-range order in amorphous Zr2Ni metallic alloy (2010) (7)
Anomalously low (100) longitudinal phonon branch in Ba: The role of the d hybridization (1986) (7)
First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation (2019) (7)
Implementation of metal-friendly EAM/FS-type semi-empirical potentials in HOOMD-blue: A GPU-accelerated molecular dynamics software (2018) (7)
Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm (2020) (7)
Structures, phase transitions, and magnetic properties of C o 3 Si from first-principles calculations (2017) (7)
Effects of strontium impurity on the structure and dynamics of Al88Si12 liquid (2013) (7)
A scheme for the generation of Fe–P networks to search for low-energy LiFePO4 crystal structures (2017) (7)
A deep learning interatomic potential developed for atomistic simulation of carbon materials (2022) (7)
Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets (2015) (7)
Stability and superconductivity of TiPHn (n = 1−8) under high pressure (2020) (7)
Genetic algorithm prediction of crystal structure of metastable Si-IX phase (2014) (7)
Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds (2016) (7)
Ab initiomolecular dynamics simulation of liquidAlxGe1−xalloys (2004) (7)
Fabrication of submicron metallic grids with interference and phase-mask holography (2011) (7)
Competitive diamond‐like and endohedral fullerene structures of Si70 (2011) (7)
Structural features of chalcogenide glass SiTe: An ovonic threshold switching material (2021) (7)
Structure of Cu64.5Zr35.5 metallic glass by reverse Monte Carlo simulations (2014) (6)
Effects of Si solute on the glass formation and atomic structure of Pd liquid (2018) (6)
Multimode Jahn-Teller effect in bulk systems: A case of the NV0 center in diamond (2018) (6)
Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model. (2020) (6)
Atomic Structure and Magnetic Properties of HfCo$_{7}$ Alloy (2013) (6)
Structure and magnetism of new rare-earth-free intermetallic compounds: Fe3+xCo3-xTi2(0 ≤ x ≤ 3) (2016) (6)
Fine tuning resonant frequencies for a single cavity defect in three-dimensional layer-by-layer photonic crystal. (2008) (6)
Metal intercalation-induced selective adatom mass transport on graphene (2016) (6)
Cluster-in-jellium model and icosahedral ordering tendencies in liquid Al alloys (2007) (6)
Characterizations of electronic and optical properties of Sb-based phase-change material stabilized by alloying Cr (2021) (6)
New Be-intercalated hexagonal boron layer structure of BeB2 (2014) (6)
Modeling of three-dimensional photonic crystal lasers in a frequency domain: A scattering matrix solution (2008) (6)
Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory (2020) (6)
Molecular dynamics simulation of metallic Al-Ce liquids using a neural network machine learning interatomic potential (2021) (6)
Bonding and charge transfer induced by metal adatom adsorption on graphene (2011) (6)
On the bilayer growth mode of Au on Ag(110) (1992) (6)
Enhanced light emission in semiconductor nanowire arrays (2013) (6)
Unraveling the structural and bonding nature of antimony sesquichalcogenide glass for electronic and photonic applications (2021) (6)
Ultrafast crystallization mechanism of amorphous Ge15Sb85 unraveled by pressure-driven simulations (2021) (6)
Thermodynamic limits of crystallization and the prediction of glass formation tendency (2010) (6)
Genetic algorithm optimization of atomic clusters (1996) (6)
Waveguide circuits in three-dimensional photonic crystals (2008) (6)
Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3 (2018) (6)
Theoretical search for possible Au-Si crystal structures using a genetic algorithm (2017) (6)
Local structure orders and glass forming ability of Ni-Nb liquids (2018) (6)
Concentration-tuned tetragonal strain in alloys: Application to magnetic anisotropy of FeNi1−xCox (2019) (6)
Luminescence enhancement of ZnO-core/a-SiN(x):H-shell nanorod arrays. (2013) (5)
Fine band gap modulation effects of aGNRs by an organic functional group: a first-principles study (2013) (5)
Diffracted magneto-optical Kerr effect of a Ni magnetic grating (2009) (5)
Electronic structure of Ce 2 RhIn 8 : A two-dimensional heavy-fermion system studied by angle-resolved photoemission spectroscopy (2014) (5)
Charge localization in [1 1 2] Si/Ge and Ge/Si core–shell nanowires (2010) (5)
Perfectly matched layer absorption boundary condition in planewave based transfer-scattering matrix method for photonic crystal device simulation. (2008) (5)
A solid-state approach to SCF Xα molecular equations (1977) (5)
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen (2018) (5)
How arsenic makes amorphous GeSe a robust chalcogenide glass for advanced memory integration (2022) (5)
Phonon frequencies and CC bond distances in graphite and graphite intercalation compounds (1988) (5)
Abstract: Step‐dependent surface states on Si (111) (1976) (5)
Unveiling the medium-range order in glass models and its role in glass formation (2020) (5)
Pressure-induced multiple phase transformations of the BaBi3 superconductor (2018) (5)
Structural Model of the Rev Regulatory Protein from Equine Infectious Anemia Virus (2009) (5)
Hybrid silicon–carbon nanostructures for broadband optical absorption (2017) (5)
Adatom vacancies on the Si(111)-(7 × 7) surface (1999) (5)
Nonequilibrium phonon tuning and mapping in few-layer graphene with infrared nanoscopy (2021) (5)
Structure and stability of oxygen adsorption on Si(n) (n = 5-10) clusters. (2005) (5)
Magnetocrystalline anisotropy in YCo5 and ZrCo5 compounds from first-principles real-space pseudopotentials calculations (2018) (5)
Crystal Structure Prediction (2013) (5)
Electronic transport in large systems through a QUAMBONEGF approach: Application to atomic carbon c (2011) (5)
Atomic and electronic structures of Ag/Si(111)-c(12×2) surface: A first-principles study (2008) (5)
STRUCTURES AND STABILITIES OF CARBON FULLERENES (1992) (5)
Chapter 3 - Surface Reconstruction: Metal Surfaces and Metal on Semiconductor Surfaces (1996) (5)
Effects of defect permittivity on resonant frequency and mode shape in the three-dimensional woodpile photonic crystal (2009) (5)
Evanescent-wave-assisted wideband continuous tunability in photonic crystal channel-drop filters (2005) (5)
Magnetic BiMn-α phase synthesis prediction: First-principles calculation, thermodynamic modeling and nonequilibrium chemical partitioning (2016) (5)
Cross-sectional aspect ratio modulated electronic properties in Si/Ge core/shell nanowires (2013) (5)
Quantum confinement induced oscillatory electric field on stepped Pb(111) films and its influence on surface reactivity (2014) (5)
Carbon-rich C9Sin (n = 1–5) clusters from ab initio calculations (2011) (5)
Discovering rare-earth-free magnetic materials through the development of a database (2020) (5)
Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids (2018) (5)
Coexistence of type-II Dirac point and weak topological phase in Pt 3 Sn (2017) (5)
Structures of Pbn (n = 21–30) clusters from first-principles calculations (2010) (5)
Defect Interaction and Deformation in Graphene (2020) (5)
Synergistic computational and experimental discovery of novel magnetic materials (2020) (5)
Superconductivity in alkaline earth metal doped boron hydrides (2021) (5)
Semicrystalline woodpile photonic crystals without complicated alignment via soft lithography (2010) (5)
Orthorhombic Zr2Co11 phase revisited (2014) (5)
Influence of nitrogen dopants on the magnetization of Co3N clusters (2018) (5)
Manipulation of electronic property of epitaxial graphene on SiC substrate by Pb intercalation (2021) (5)
Electronic and magnetic properties of triangular graphene nanoflakes embedded in fluorographene (2013) (4)
Laser Interference Lithography and Shadow Lithography for Fabricating Nanowires and Nanoribbons (2011) (4)
Interfacial disorder and optoelectronic properties of diamond nanocrystals (2009) (4)
Structures and properties of Si13 isomers (1998) (4)
Electronic Structure of Double-Layer Epitaxial Graphene on SiC(0001) Modified by Gd Intercalation (2020) (4)
Ternary Zinc Antimonides Unlocked Using Hydride Synthesis. (2021) (4)
Calculation of the temperature dependence of the vibrational modes of molybdenum (1991) (4)
Islands and holes as measures of mass balance in growth of the (√3×√3)R30° phase of Ag on Si(111) (2010) (4)
New structures of Fe3S for rare-earth-free permanent magnets (2018) (4)
Ground state wave functions for single-band Hubbard models from the Gutzwiller conjugate gradient minimisation theory (2020) (4)
Brewster Angle Phenomenon in Two-Dimensional Metallic Photonic Crystals and its Application to Polarization Beam Splitting (2006) (4)
Tight-Binding Molecular Dynamics for Carbon and Applications to Nanostructure Formation (2004) (4)
Structural and chemical orders in Ni 64 . 5 Zr 35 . 5 metallic glass by molecular dynamics simulation (2018) (4)
Photonic-plasmonic integration through the fusion of photonic crystal cavity and metallic structure (2011) (4)
Stochastic coarsening model for Pb islands on a Si(111) surface (2010) (4)
Structural connection between gallium crystals and near-Tm liquids under ambient pressure (2018) (4)
Overtone phonon states and the sharp two-phonon Raman peak in diamond (1991) (4)
Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory (2019) (4)
Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys (2019) (4)
Anomalous low-temperature lattice dynamics of fcc lanthanum (1985) (4)
Reconstruction of the Mo(100) surface: a tight-binding study (2000) (4)
Metal Surface Reconstructions (1996) (4)
Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs (2019) (4)
Accelerating the discovery of novel magnetic materials using machine learning-guided adaptive feedback. (2022) (4)
Ultrashort-pulsed laser microstructuring of diamond (2000) (4)
Structural and electronic properties of large fullerenes (1993) (4)
Spatially-correlated site occupancy in the nonstoichiometric meta-stable ε-Al60Sm11 phase during devitrification of Al-10.2 at.% Sm glasses (2018) (4)
Quantum phase transition and ferromagnetism in Co1+xSn (2019) (4)
A benchmark of Gutzwiller conjugate gradient minimization method in ground state energy calculations of dimers (2020) (4)
Mixed PbSi dimer chains on Si(100): a first-principles study [rapid communication] (2002) (4)
Theoretical and experimental study of silicon‐based angular filters (1996) (4)
Stabilities and defect-mediated lithium-ion conduction in a ground state cubic Li3N structure. (2016) (4)
Nucleation and growth of Ag islands on the phase of Ag on Si(111) (2011) (4)
Photonic Band Gaps in Periodic Dielectric Structures: Relation to the Single-Scatterer Mie Resonances (1993) (4)
Ultrafast nonlinear transparency driven at a telecom wavelength in an organic semiconductor system (2019) (4)
Competing Orders and Ultrafast Energy Transfer at the Quantum Limit in a Nb$_3$Sn Superconductor Probed by Terahertz Electrodynamics (2018) (3)
Topological states in A 15 superconductors (2018) (3)
Fe-Cluster Compounds of Chalcogenides: Candidates for Rare-Earth-Free Permanent Magnet and Magnetic Nodal-Line Topological Material. (2017) (3)
Evidence for a large Rashba splitting in PtPb4 from angle-resolved photoemission spectroscopy (2020) (3)
Pressure induced short-range structural changes in supercooled liquid Ge2Sb2Te5 (2019) (3)
An ab initio calculation study of silicon and carbon binary clusters C7Sin (n = 1–7) (2011) (3)
Structural evolution of the Pb/Si(111) interface with metal overlayer thickness (2015) (3)
Wave Propagation in Semi-Infinite Photonic Crystal Structures (2003) (3)
Low temperature Kohn anomaly in metastable FCC lanthanum (1985) (3)
Cooling rates dependence of medium range order development in metallic glasses (2016) (3)
Fabrication of photonic band gap materials using microtransfer molded templates (2003) (3)
Modelling polarized light for computer graphics (1997) (3)
Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations. (2020) (3)
Third time's the charm: intricate non-centrosymmetric polymorphism in LnSiP3 (Ln = La and Ce) induced by distortions of phosphorus square layers. (2021) (3)
Single-Cycle Terahertz Driven Quantum Beats Reveal Symmetry-Selective Control of Excitonic Fine Structure in Perovskite (2019) (3)
Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models. (2018) (3)
Erratum: “Ab initio molecular dynamics simulation of liquid Al88Si12 alloys” [J. Chem. Phys. 122, 034508 (2005)] (2008) (3)
Is it possible to stabilize the 1144-phase pnictides with tri-valence cations? (2017) (3)
Adaptive Genetic Algorithm for Structure Prediction and Application to Magnetic Materials (2018) (3)
Electron-phonon coupling strength from ab initio frozen-phonon approach (2022) (3)
First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method (2020) (3)
Effective control of photoluminescence from ZnO nanowires by a-SiNx:H decoration. (2012) (3)
Photonic bandgaps of conformally coated structures (2005) (3)
Atomistic simulation studies of complex carbon and silicon systems using environment-dependent tight-binding potentials (2008) (3)
Tight‐Binding Molecular Dynamics Studies of Covalent Systems (2007) (3)
Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials (2017) (3)
Codability criterion for picking proteinlike structures from random three-dimensional configurations. (2006) (3)
Photonic Gaps for Electromagnetic Waves in Periodic Dielectric Structures: Discovery of the Diamond Structure (1993) (2)
Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study (2019) (2)
Gutzwiller renormalization group (2015) (2)
Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4 (2014) (2)
Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe16N2 (2020) (2)
The Gutzwiller conjugate gradient minimization method for correlated electron systems (2022) (2)
Structure and dynamics at the Pt(100)-surface (2010) (2)
Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB2 system (2019) (2)
Optical absorption properties of Ge2–44 and P-doped Ge nanoparticles (2017) (2)
Orthorhombic Zr 2 Co 11 phase revisited (2014) (2)
Large magnetic anisotropy predicted for rare-earth-free Fe _ { 16 − x } (2016) (2)
Localized optical orbital approach to study localized states of light in photonic crystals (2009) (2)
Dimer-flipping-assisted diffusion on a Si(001) surface (2000) (2)
First principles calculations for analysis of martensitic transformations (1993) (2)
A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases (2018) (2)
Stabilizing the crystal structures of NaFePO4 with Li substitutions. (2020) (2)
Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory (2021) (2)
Benchmark of correlation matrix renormalization method in molecule calculations (2019) (2)
Lithium Diffusion in Silicon Encapsulated with Graphene (2021) (2)
Ab initio molecular dynamics simulation of liquid AlxGe1-x alloys (2004) (2)
Cryogenic spatial–temporal imaging of surface photocarrier dynamics in MAPbI3 films at the single grain level (2020) (2)
Understanding the role of silicon oxide shell in oxide-assisted SiNWs growth (2014) (2)
Frozen phonon calculations for the L(2/3,2/3,2/3) phonon of niobium and molybdenum (1980) (2)
HOT Graphene and HOT Graphene Nanotubes: New Low Dimensional Semimetals and Semiconductors (2020) (2)
Magnetism and Topological Hall Effect in Antiferromagnetic Ru2MnSn-based Heusler Compounds (2021) (2)
An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm (2020) (2)
Dynamics and Diffusion Mechanism of Low-Density Liquid Silicon. (2015) (2)
Optimized Antennas on Photonic Band Gap Crystals (1996) (2)
Effect of oxygen on the stability of Ag islands on Si(111)-7 × 7 (2012) (2)
Charge localization in [112] Si/Ge and Ge/Si core-shell nanowires (2010) (2)
The benchmark of Gutzwiller density functional theory in hydrogen systems (2012) (2)
Luminescence mechanism in hydrogenated silicon quantum dots with a single oxygen ligand (2021) (2)
Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth’s Inner Core Condition (2022) (2)
Electronic structure of steppedSi(111)−(7×7): Theory and experiment (2003) (2)
Computer simulation of the structure of MZr2 liquid and amorphous alloys (2012) (2)
Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential (2021) (2)
A self-contained algorithm for determination of solid-liquid equilibria in an alloy system (2017) (2)
Influence of oriented topological defects on the mechanical properties of carbon nanotube heterojunctions (2013) (2)
Neural network potential for Zr–Rh system by machine learning (2021) (2)
A Tight-Binding Model Beyond Two-Center Approximation (1995) (2)
The organic functional group effect on the electronic structure of graphene nano-ribbon: A first-principles study (2013) (1)
Prediction of novel stable Fe-V-Si ternary phase (2018) (1)
Tailorable 3D microfabrication for photonic applications: two-polymer microtransfer molding (2006) (1)
Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides (2022) (1)
A rotationally invariant approach based on Gutzwiller wave function for correlated electron systems (2022) (1)
Optimization of Atomic Clusters (2013) (1)
Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures (2021) (1)
STRUCTURE OF $Si_{n}$ CLUSTER ANIONS: COMPARISON OF THEORY AND EXPERIMENT (2000) (1)
An efficient random-sampling method for calculating double occupancy of Gutzwiller wave function in single-band 1D and 2D lattices (2020) (1)
Atomistic Simulation Of Laser Ablation Of Diamond And Silicon (111) Surface (1999) (1)
Magic Structures of H-Passivated 〈110〉 (2006) (1)
Two-dimensional optofluidic liquid-core waveguiding based on optimized integration of single- and multiple-layer antiresonance reflection optical waveguides (2011) (1)
Enhance magnetic moment for Mn7 cluster on graphene (2014) (1)
How to Look for Compounds: Predictive Screening and in situ Studies in Na−Zn−Bi System (2021) (1)
Energetics and Atomic Structures of Cu2Te Overlayers on CdTe(111) (2015) (1)
Construction of A−B heterolayer intermetallic crystals: Case studies of the 1144-phase TM-phosphides AB (TM) 4P4 (TM=Fe, Ru, Co, Ni) (2021) (1)
Correlation matrix renormalization theory in multi-band lattice systems (2020) (1)
Transport in a metallic nanotube at finite temperature (2009) (1)
Imaging Stacking-Dependent Surface Plasmon Polaritons in Trilayer Graphene (2022) (1)
Simulation of Non-contact Atomic Force Microscopy for Structural Analysis (2011) (1)
Surface Science Letters Finding the reconstructions of semiconductor surfaces via a genetic algorithm (2004) (1)
Strong optical absorption of a metallic film to induce a lensing effect in the visible region (2019) (1)
Interplay between surface and surface resonance states on height selective stability of fcc Dy(111) film at nanoscale. (2016) (1)
Evidence for relaxation of parallel momentum conservation for interfacial photoemission (1981) (1)
Superconductivity in the Li-B-C system at 100 GPa (2023) (1)
Predicting the Atomic Configuration of 1- and 2-Dimensional Nanostructures via Global Optimization Methods (2010) (1)
Characterization of three phases of liquid carbon by tight-binding molecular dynamics simulations. (2020) (1)
Development of Interatomic Potential for Al-Tb Alloy by Deep Neural Network Learning Method (2020) (1)
Tight-Binding Molecular Dynamics Study of C60 and Other Carbon Clusters (1992) (1)
Analysis of Surface Relief Gratings on Azo Polymer Films (2007) (1)
Unconventional iron-magnesium compounds at terapascal pressures (2021) (1)
Straintronic Effect on Phonon-Mediated Superconductivity of Nb2CT2 (T = O, S, Se, or Te) MXenes (2022) (1)
Lithium nickel borides: evolution of [NiB] layers driven by Li pressure (2020) (1)
Tailorable polymer waveguides for miniaturized bio-photonic devices via two-polymer microtransfer molding (2006) (1)
Photonic-crystal-based resonant-cavity-enhanced detectors (1998) (1)
Deep machine learning potential for atomistic simulation of Fe-Si-O systems under Earth's outer core conditions (2022) (1)
Current status of three-dimensional silicon photonic crystals operating at infrared wavelengths (2000) (1)
Structure and Electronic Properties of Diamond-Like Amorphous Carbon (1994) (1)
A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems (1994) (1)
Effect of chain connectivity on the structure of Lennard-Jones liquid and its implicationon statistical potentials for protein folding. (2004) (1)
Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon (2021) (1)
Growth and characterization of BaZnGa (2017) (1)
Calculations of anisotropic magnetic properties using spin-orbit energy variations (2020) (1)
Correlation between adatom adsorption properties and growth morphology of metal on graphene (2012) (1)
Periodic Dielectric Structures: The Long Wavelength Effective Dielectric Constant (1993) (1)
Fast motif-network scheme for extensive exploration of complex crystal structures in silicate cathodes (2015) (1)
Summary Abstract: First principles calculation of surface phonons on Al surfaces (1987) (1)
Efficient and accurate treatment of electron correlations from first-principles (2014) (0)
Structural Trends of Small Silicon Clusters (1997) (0)
Process for Fabrication of Efficient Solar Cells (2010) (0)
Competition of Bergman-type approximants with other packing motifs in the Cu-Zr system (2012) (0)
Effects of one-dimensional multiband electronic structure on indirect interaction between Pb atoms adsorbed on the In(4x1)-Si(111) surface (2005) (0)
Gain-scattering-matrix method for photonic crystal laser simulations (2007) (0)
The structure and stability of thin H-passivated $ $ silicon nanowires (2007) (0)
Tight-Binding Molecular Dynamics Study of Si(100) Stepped surfaces (1997) (0)
Quantum confined Schottky barriers: Tuning the Schottky-Mott and Bardeen Limits (2012) (0)
Correlation between Dynamics and Atomic Structures in Cu-Zr Metallic Glasses (2015) (0)
Crystal structure and height selection for Indium growth on Si(111) interfaces (2008) (0)
0 30 65 47 v 2 2 9 Se p 20 03 Structure and stability of the Si ( 105 ) surface (2022) (0)
Topological band gap in intercalated epitaxial graphene (2019) (0)
Imaging 0.4nm single-walled carbon nanotubes with atomic force microscopy (2007) (0)
Evolution of short-and medium-range order in melt-quenching amorphization of Ge 2 Sb 2 (2018) (0)
The Challenge of Predicting Atomic Structure (2013) (0)
FABRICATION OF PHOTONIC BAND GAP MATERIALS KristenConstant (2001) (0)
Structures and localized vibrational states of defects in graphite by tight-binding calculations. (2022) (0)
Light control of surface–bulk coupling by terahertz vibrational coherence in a topological insulator (2020) (0)
Structure and dynamics of the Au(110)-surface (1988) (0)
Reflection properties and defect formation in metallic photonic crystals (1998) (0)
The role of crystal structure on magnetocrystalline anisotropy in non-cubic YCo 5 and ZrCo 5 compounds (2018) (0)
Metastable Al-rich phases in the Al-Sm system: A genetic-algorithm study (2013) (0)
Tight-Binding Molecular Dynamics Study of Structures and Dynamics of Carbon Fullerenes (1999) (0)
Terahertz spectroscopy of silicon micromachined three-dimensional photonic bandgap crystal (1995) (0)
Characterization of optical photonic crystals synthesized with nanocrystalline titania (2000) (0)
Superconductivity and structural phase transition in BaBi 3 under pressure (2018) (0)
Structures and energetics of hydrocarbon molecules in a wide hydrogen chemical potential range (2011) (0)
The effect of disorder and absorption on Photonic Band Gap Materials (1997) (0)
Endohedral cage and layered structures of Al46 (2012) (0)
Medium-range order in Al$_{90}$Sm$_{10}$ liquids revealed by a pre-peak in the structure factor (2014) (0)
Measurement of the Hydrogen Chemical Potential in Aluminum during Alkaline Corrosion (2008) (0)
Non-classical second layer nucleation in Pb/Si(111) and the kinetics of the wetting layer. (2007) (0)
Data-mining for hidden order in metallic liquids and glasses (2011) (0)
Quantum criticality on ferromagnetic systems: it is not where you think it is! (2016) (0)
Band-reject infrared metallic photonic band gap filters on flexible polyimide substrate (1997) (0)
Nucleation and growth of Ag islands on the (.sqroot.3 × .sqroot.3)R30° phase of Ag on Si(111) (2011) (0)
Coverage Dependent Collective Diffusivity of Dense Pb Wetting Layer on Si(111) (2011) (0)
High-Throughput Screening of Strong Electron-Phonon Couplings in Ternary Metal Diborides. (2022) (0)
Calculation of the surface phonon dispersion curve of Al(110) (1985) (0)
Applications of Photonic Crystals to Directional Antennas (2001) (0)
Structure competition in growth of In island on Si{111} from first-principles calculations (2008) (0)
New ultrahigh pressure phases of H2O ice predicted using an adaptive genetic algorithm (2011) (0)
Fate of MgSiO3 Post-Perovskite at Terapascal Pressures (2016) (0)
TIGHT-BINDING POTENTIAL MODELS (0)
B 99 , 224506 ( 2019 ) Topological states in A 15 superconductors (2019) (0)
Magnetic iron-cobalt silicides discovered using machine-learning (2023) (0)
Atomic and electronic structure of stepped Si(111) surface. (2001) (0)
Other Methodologies for Investigating Atomic Structure (2013) (0)
Self-assembly of steps on Si(113) surfaces: an atomistic perspective (2003) (0)
Erratum to ‘A first-principles study of oxidation pattern in magic Si7 cluster’ [Chem. Phys. Lett. 430 (2006) 1] (2007) (0)
Crystal gene: Common motifs transcending crystals, glasses, and liquids (2017) (0)
Whether possible to build tri-valence elements into the 1144 pnictides? (2017) (0)
γ- α iso-structural Transition in Cerium (2014) (0)
Tight-binding Molecular Dynamics Simulation Study on Defect Structures in Graphene: Analysis of TEM images (2013) (0)
Adaptive Genetic Algorithm Method for Crystal Structure Prediction (2012) (0)
Fe on graphene: interaction, growth morphology, and thermal stability (2013) (0)
Phase Selection in Al90ce10 Verses Al90tb10 By Molecular Dynamics Simulations Using Machine Leaning Interatomic Potentials (2022) (0)
Extraordinarily efficient emission at the band-edge of a tungsten photonic crystal. (2002) (0)
New transitions of MgSiO3 post-perovskite under ultrahigh pressure (2013) (0)
Global structure optimization of complex systems (2010) (0)
Controlling selective nucleation and growth of dysprosium islands on graphene by metal intercalation (2022) (0)
Description of renormalization effect of multiband systems and its application within CMRA theory (2013) (0)
ADDIMER DIFFUSIION ON THE Si(100) SURFACE (1999) (0)
Structures and Properties of C(111) and C(100) surfaces at High Temperature (1997) (0)
Transmission and reflection properties of periodic dispersive materials (1994) (0)
Ab initio study on fcc Pr with correlation matrix renormalization theory (2022) (0)
First-principles calculation of dislocation properties of ductile rare-earth intermetallic compounds (2008) (0)
Correlation effects of one band hubbard model beyond the Gutzwiller Approximation (2012) (0)
Implementation of EAM and FS potentials in HOOMD-blue (2017) (0)
High-Aspect-Ratio Metallic Nanostructures for Transparent Electrodes (2012) (0)
Formation Dynamics of Indirect Excitons and Electron Hole Droplets in InSb (2018) (0)
Fate of MgSiO 3 post-perovskite in super-Earths (2017) (0)
Applications of photonic crystals in optoelectronics (1998) (0)
Improved transfer matrix method used in photonic crystal devices design (2006) (0)
First-principles and molecular dynamics studies of twin boundaries in hcp zirconium (1993) (0)
Investigation of the atomic structure of Zr$_{2}$Co$_{11}$ (2013) (0)
Gutzwiller density functional theory for solid hydrogen calculations (2014) (0)
Pressure-induced superconductivity in the hydrogen-rich pseudobinary CaB−Hn compounds (2021) (0)
Atomistic Simulation Study of Laser Ablation of Semiconductor Surfaces (2001) (0)
Core structures and energetics of edge dislocations in hcp Zr under external stresses. (1998) (0)
Comment on ‘‘Observation and structural determination of √3×√3) R30° reconstruction of the Si(111) surface’’ (1990) (0)
Energetics and Electronic Structure of Plutonium (2014) (0)
Crystal structure of Cet1 from Trypanosoma cruzi in complex with manganese ion. (2020) (0)
Atomistic simulation using tight-binding molecular dynamics (1994) (0)
Fragmentation Behavior and Ionization Potentials of Lead Clusters Pb_n(n≤30) (2010) (0)
Structures and energetics of hydrocarbon molecules in the full hydrogen chemical potential range (2007) (0)
Ab-initio Simulations of Coherent Phonon-Induced Pumping of Carriers in ZrTe$_5$ (2023) (0)
generation of Fe – P networks to search for low-energy LiFePO 4 crystal structures (2017) (0)
Sum-rule corrections: a route to error cancellations in correlation matrix renormalisation theory (2017) (0)
Lattice Monte Carlo Simulation Study Atomic Structure of Alnico 5-7 Permanent Magnets (2015) (0)
Reconstruction of Vacancy Defects in Graphene and Carbon Nanotube (2010) (0)
Atomic Structure Prediction with Large-Scale High Performance Computing (2014) (0)
Electronic structure and energetics of praseodymium and $\alpha$-plutonium under pressure (2014) (0)
A ug 2 00 4 Finding the reconstructions of semiconductor surfaces via a genetic algorithm (2008) (0)
$\gamma$-$\alpha$ iso-structural Transition in Cerium (2014) (0)
A first principles calculation and statistical mechanics modeling of defects in Al-H system (2007) (0)
Binding sites and energy stability of the high coverage q>1ML ordered phases of Pb on Si(111) (2003) (0)
Theoretical Investigation of Si Clusters on Si(111) Surfaces (2001) (0)
Effect of nitrogen doping and pressure on the stability of cubic LuH$_3$ (2023) (0)
Phase Diagram and Electronic Structure of Praseodymium and Plutonium systems (2015) (0)
Adaptive Genetic Algorithm method for Crystal Structure Prediction and Materials Discovery (2012) (0)
Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements (2022) (0)
Cavities and waveguide-cavity coupling in a three-dimensional layer-by-layer photonic crystal (2020) (0)
Reconstruction and Evaporation of Edge Carbon Atoms of Graphene Nanoribbons (2009) (0)
Microscopic pathway of a polymorphic transformation in Al90Sm10 system by molecular dynamics simulations (2015) (0)
High aspect ratio nanoscale metallic structures as transparent electrodes (2010) (0)
Microwave Applications of Photonic Band Gap Structures (2000) (0)
Crystal structure of Cu$_2$Te predicted within adaptive genetic algorithm (2013) (0)
Electronic and spin transport properties of zigzag graphene nanoribbon mediated by metal adatom: QUAMBO-NEGF approach (2011) (0)
Deformed Minimal-Basis-Set Atomic Orbitals Intrinsic to ab-initio Wave Functions of Molecules (2003) (0)
Novel Be-intercalated Hexagonal Boron Layers Structure of BeB2 (2014) (0)
How close is LaOFeAs to Mott transition? A model Hamiltonian calculation within the Gutzwiller approximation (2010) (0)
Structure dielectrique periodique de production de bande interdite photonique et dispositifs l'incorporant (1993) (0)
Strengthening of existing flat slab structure for progressive collapse. (2012) (0)
Machine learning guided discovery of superconducting calcium borocarbides (2023) (0)
Unveiling the Mechanism of as Doping in High-Endurance Threshold Switching Materials (2022) (0)
Ohmic contact formation assisted by metallic states at the interface of Cu2Te/CdTe (2014) (0)
Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth’s core pressures (2021) (0)
Fate of MgSiO3 post-perovskite at multi-Mbar pressures (2012) (0)
Dirac point and topologically nontrivial phase (2017) (0)
Textured substrate based organic solar cell for higher absorption and improved performance (2009) (0)
Accelerating the exploration of Li/Na-ion battery materials via enlarged crystal structure databases (2017) (0)
Effect of sub-Tg annealing on CuZr and AlSm glasses: A molecular dynamics study (2017) (0)
Structure and dynamics of Fe90Si3O7 liquids close to Earth's liquid core conditions (2023) (0)
Development of Interatomic Potential for Al-Tb Alloy by Deep Learning Method (2020) (0)
Discovery of Light-induced Metastable Martensitic Anomaly Controlled by Single-Cycle Terahertz Pulses (2020) (0)
Kohn anomaly in metastable fcc lanthanum at low temperatures (1984) (0)
New Co-Fe-N Magnetic Compounds Found Through Combined Computational and Experimental Methods (2021) (0)
Large magnetic anisotropy predicted for metastable structures of rare-earth free Co-Fe-N compounds (2017) (0)
The role of quantum confinement in the formation of Schottky barriers in Pb-Si interfaces (2015) (0)
Li and Ho Reply (2005) (0)
FeCo-based permanent magnet materials search by genetic algorithm (2013) (0)
Experimental and ab initio structural studies of liquid Zr 2 (2009) (0)
Continuum and Kinetic Monte Carlo Modeling Hydrogen Absorption in Aluminum during Alkaline Corrosion (2010) (0)
Structural properties of vacancy defects, dislocations, and edges in graphene (2011) (0)
Surface Science Letters Global structural optimization of Si magic clusters on the Si(1 1 1) 7 · 7 surface (2005) (0)
A genetic algorithm to determine metastable MS1 phase of the Al-Sm system (2014) (0)
Hetero-crystals, a new type of composite alloys: a case study of the 1144-phase TM-phosphides and -arsenides. (2019) (0)
Correlations between dynamics and atomic structures in Cu$_{64.5}$Zr$_{35.5}$ metallic glass (2015) (0)
Study the formation of metastable crystalline phases from amorphous metallic systems with an integrated approach (2015) (0)
Long range repulsive interactions in Fe on epitaxial graphene (2014) (0)
Variational investigations of the electronic structure and energy of finite hydrogen systems with the Gutzwiller wave function within local correlation matrix renormalization approximation (2012) (0)
Structure of the ( J3 x J3)R30 Ag/Si(111) Surface from First-Principles Calculations (2011) (0)
Simulations of enhance broadband optical absorption by tuning mie resonance in silicon nanocone arrays (2016) (0)
A random-sampling method as an efficient alternative to variational Monte Carlo for solving Gutzwiller wavefunctions (2021) (0)
Topological character of A15 superconductors (2019) (0)
Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys (2019) (0)
Atomistic simulation of plastic deformation in metallic nanowires (2010) (0)
Ab initio study on the electronic and magnetic properties of CaFe2As2 within a GGA + negative U approach (2009) (0)
Multi-Channel Polarized Thermal Emitter for Sensing Applications (2013) (0)
Structure, Energy, and Electronic Properties of the Σ = 13 {510} Tilt Grain Boundary Structure In Si (1997) (0)
QSE induced oscillatory electric field on stepped Pb(111) film and its influence on surface reactivity (2014) (0)
Magic structures of H-passivated $\langle110 \rangle$ silicon nanowires (2006) (0)
General ecient Gutzwiller solver with interfaces to model Hamiltonian and DFT calculations (2013) (0)
Structure and magnetism of new rare-earth-free intermetallic compounds : Fe 3 + xCo 3 − xTi 2 ( 0 ≤ x ≤ 3 ) Balamurugan Balamurugan (2020) (0)
Atomic Structure of Surfaces, Interfaces, and Nanowires (2013) (0)
Aneesur Rahman Prize for Computational Physics Lecture: Photonic Crystals and Genetic Algorithms: Adventures of a Computational Physicist (2012) (0)
A Rigorous and Self-contained Algorithm for Evaluating Free Energy of Liquid and Solid Phases of an Alloy System (2018) (0)
Novel sp3-hybridized framework structure of group 14 elements (2014) (0)
Correlation between STM imaged configurations and the electronic structure of stepped Si(111) surfaces (2000) (0)
Microstructure evolution during near- Tg annealing and its effect on shear banding in model alloys (2019) (0)
Magnetic nanostructures on graphene (2016) (0)
Identification of post-pyrite transition in SiO2 by a genetic algorithm (2011) (0)
Iron-rich Fe-O compounds with closest-packed layers at core pressures (2021) (0)
Atomic Structures and Magnetic Properties of Fe-rich Fe$_{1-x}$Co$_x$ Alloys: A Genetic Algorithm Search (2012) (0)
New spin excitations in metals (2019) (0)
A coefficient average approximation towards Gutzwiller wavefunction formalism (2015) (0)
Short- and Medium-Range Orders in Al 90Tb 10 Glass and Their Relation to the Structures of Competing Crystalline Phases (2020) (0)
High Performance Computing for Large Systems: Using Real Space Pseudopotentials for Metal-Semiconductor Interfaces (2014) (0)
Interface relaxation and electronic modulation in the Pb/Si(111)-Pb-s3s3 system (2004) (0)
Unique Rock-n-Roll Dynamic Appearance of a Ge-Si Ad-Dimer on Si(001) (2000) (0)
Publisher’s Note: Efficient First-Principles Simulation of Noncontact Atomic Force Microscopy for Structural Analysis [Phys. Rev. Lett.102, 176101 (2009)] (2009) (0)
Ground and excited states of even-numbered Hubbard ring at half-filling: comparison of the extended Gutzwiller approach with exact diagonalization (2023) (0)
New Be‐Intercalated Hexagonal Boron Layer Structure of BeB2. (2014) (0)
Electronic and spin transport properties of zigzag graphene nanoribbon mediated by metal adatom: A study by QUAMBO-NEGF approach (2011) (0)
The Genetic Algorithm in Real‐Space Representation (2013) (0)
Rapid communication Reflection properties of metallic photonic crystals (1998) (0)
Phase selection in aluminum rare-earth metallic alloys by molecular dynamics simulations using machine learning interatomic potentials (2023) (0)
Geometry of Small Fullerene Cages: C20 to C70. (2010) (0)
Laser Interference Lithography for Fabricating Nanowires and Nanoribbons (2018) (0)
Localization in the core- and 4d-electrons of niobium metal (1985) (0)
Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements. (2022) (0)
Tight-Binding Molecular Dynamics Study of Liquid and Amorphous Carbon (1992) (0)
Fast method for estimating the energy distribution of globular states of proteins. (2005) (0)
Quantum confinement and stability across the Pb/Si(111) junction (2010) (0)
Correction to Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements. (2023) (0)
Structure and motifs of iron oxides from 1 to 3 TPa (2021) (0)
Hetero-crystal , a layer-building intermetallics : case studies of the 1144-phase TM-phosphides AB ( TM ) 4 P 4 ( TM = Fe , Ru , Co , Ni ) (2021) (0)
Structure and Magnetism of New Metastable Fe 8 Co 8 N 2 Compound (2020) (0)
Path Less Traveled: A Contemporary Twist on Synthesis and Traditional Structure Solution of Metastable LiNi12B8 (2022) (0)
Ultrafast manipulation of topologically enhanced surface transport driven by mid-infrared and terahertz pulses in Bi2Se3 (2019) (0)
Topological phases in intercalated epitaxial graphene (2019) (0)
Benchmarks and results of the two-band Hubbard model from the Gutzwiller conjugate gradient minimization theory (2022) (0)
Electroreflectance spectroscopy as a probe of the electronic structure at the metal-electronic interface (1984) (0)
Pressure-dependent melting temperature of xeon (2014) (0)
Investigation of Possible Phase Separation in Rapidly Quenched Fe$_{1-x}$Co$_x$ Alloys with Cluster Expansion Model (2012) (0)
Growth, characterization and duality of BaZnGa (2017) (0)
Manipulation of Dirac cones in metal-intercalated epitaxial graphene (2017) (0)
Observation of Al41Sm5: new evidence for structural hierarchy in Al-Sm alloys (2017) (0)
Non-conservation of k‖ in photoemission into electrolytes (1981) (0)
Crystal structure of Cet1 from Trypanosoma cruzi in complex with #951 ligand (2020) (0)
New Stable Phases in the Re-B System: A First-principles Study (2014) (0)
The Formation of Haeckelite Structures Induced by Vacancy Defects in Graphene Layers of Carbon Nanotube (2006) (0)
Localized electronic and vibrational states in amorphous diamond. (2021) (0)
Optically Induced Correlated Phase in CaKFe4As4 Superconductor (2018) (0)
Structure, energy, and electronic properties of the {Sigma} = 13 {l_brace}510{r_brace} tilt grain boundary structure in Si (1997) (0)
Structure and stability of the si(10 5) surface (2003) (0)
Fate of MgSiO3 post-perovskite under ultrahigh pressure (2012) (0)
Monte Carlo Simulation Study of Atomic Structure of alnico Permanent Magnets (2017) (0)

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