All Stories

  1. Superionic Conduction Through Lattice Engineering of Fluorites Stabilizing Periodic Oxygen Vacancy Network
  2. The apparent and hidden variables for optimizing and functionalizing non-alternant nanographenes: A comprehensive study
  3. Open-shell magnetic states in alternant and non-alternant nanographenes: Conceptions and misconceptions
  4. Peculiar electronic properties of wider armchair graphene nanoribbons: Multiple topological end-states and “phase transitions”
  5. Unusual constructive quantum interference in isolated armchair graphene nanoribbons
  6. Properties of medium hydrogenated beryllium nanoparticles
  7. Bandgaps of atomically precise graphene nanoribbons and Occam's razor
  8. From Zero to Infinity: Customized Atomistic Calculations for Crystalline Solids —Applications to Graphene and Diamond
  9. 4n + 2 = 6n? A Geometrical Approach to Aromaticity?
  10. Topological metal-insulator transition in narrow graphene nanoribbons?
  11. A Molecular Description of Graphene: A Bridge from Benzene to Graphene Bridging its Chemistry and Physics
  12. Do We Really Understand Graphene Nanoribbons? A New Understanding of the 3n, 3n ± 1 Rule, Edge “Magnetism”, and Much More
  13. Bridging the Physics and Chemistry of Graphene(s): From Hückel’s Aromaticity to Dirac’s Cones and Topological Insulators
  14. Classics Illustrated: Clar’s Sextet and Hückel’s (4n + 2) π-Electron Rules
  15. Rationalizing and reconciling energy gaps and quantum confinement in narrow atomically precise armchair graphene nanoribbons
  16. Interrelation of Aromaticity and Conductivity of Graphene Dots/Antidots and Related Nanostructures
  17. Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal
  18. ComprehensiveAb InitioStudy of Electronic, Optical, and Cohesive Properties of Silicon Quantum Dots of Various Morphologies and Sizes up to Infinity
  19. Is Antidot-Patterned Graphene Aromatic? Unusual Aromatic Properties of Graphene Antidot Lattices and Antidot-Functionalized Nanographenes
  20. A Pedestrian Approach to the Aromaticity of Graphene and Nanographene: Significance of Huckel’s (4n+2)π Electron Rule
  21. Toward Efficient Drug Delivery through Suitably Prepared Metal–Organic Frameworks: A First-Principles Study
  22. Size dependence of the structural, electronic, and optical properties of (CdSe)n, n = 6–60, nanocrystals
  23. Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems
  24. Size dependence of the optical gap of “small” silicon quantum dots: Ab initio and empirical correlation schemes
  25. Theoretical study of oxygen contaminated silicon quantum dots: A case study for Si29H29−xO29−y
  26. Ab Initio Study of Magnesium and Magnesium Hydride Nanoclusters and Nanocrystals: Examining Optimal Structures and Compositions for Efficient Hydrogen Storage
  27. Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions
  28. Theoretical study of the elasticity of ultra-thin finite silicon nanowires. I. Semiempirical model considerations
  29. Ab initio study of the silicon–bismuth interface: Bismuth nanolines and bismuth-covered silicon nanoparticles
  30. The boron connection: Roots (routes), grounds, horizons
  31. Theoretical study of Si[sub 20]Li[sub 20] cage cluster
  32. Structural, Cohesive, Electronic, and Aromatic Properties of Selected Fully and Partially Hydrogenated Carbon Fullerenes
  33. Functionalizable magnetic/luminous silicon/bismuth core/shell nanocrystalline particles
  34. Novel pentagonal silicon rings and nanowheels stabilized by flat pentacoordinate carbon(s)
  35. Theoretical Study of Amino Acid Interaction with Metal Organic Frameworks
  36. Designing novel Sn-Bi, Si-C and Ge-C nanostructures, using simple theoretical chemical similarities
  37. Theoretical Predictions of a New Family of Stable Bismuth and Other Group 15 Fullerenes
  38. Structural reciprocity effect in binary silicon–bismuth clusters
  39. ChemInform Abstract: Silicon-Bismuth and Germanium-Bismuth Clusters of High Stability.
  40. Rationalizing and functionalizing stannaspherene: Very stable stannaspherene “alloys”
  41. Stabilization of large silicon fullerenes and related nanostructures through puckering and poly(oligo)merization
  42. Silicon−Bismuth and Germanium−Bismuth Clusters of High Stability
  43. Multidecker Sandwiches of Silicon−Carbon Clusters
  44. A parallel study of Ni@Si12 and Cu@Si12 nanoclusters
  45. Optical properties of ultra small Si nanoparticles: potential role of surface reconstruction and oxygen contamination
  46. Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results
  47. Mixed silicon–germanium nanocrystals: a detailed study of Si x Ge47−x :H
  48. Preface
  49. One-nanometer luminous silicon nanoparticles: Possibility of a fullerene interpretation
  50. Success and pitfalls of the Sin−2C2H2–C2Bn−2Hn isolobal analogy: Depth and breadth of the boron connection
  51. From “structural democracy” to “boron connection”
  52. Structural and Electronic Properties of Semiconductor Clusters
  53. A Systematic Way for Obtaining the Structural and Electronic Properties of Silicon-Carbon Clusters of the Form Si[sub n]C[sub 2], n = 1–5
  54. Elastic Properties of Ultra-Thin Hydrogenated Silicon Nanowires Based on all Electron Mixed ab initio and Semiempirical Calculations
  55. Multidecker Stacking and Cluster Fusion of Silicon-Carbon Clusters
  56. Novel effects in finite-length silicon nanowires
  57. The Boron Connection: A Parallel Description of Aromatic, Bonding, and Structural Characteristics of Hydrogenated Silicon−Carbon Clusters and Isovalent Carboranes
  58. Aromaticity of planar Si6rings in silicon–lithium clusters
  59. High-Stability Hydrogenated Silicon−Carbon Clusters: A Full Study of Si2C2H2in Comparison to Si2C2, C2B2H4, And Other Similar Species
  60. A new class of silicon-carbon clusters: A full study of the hydrogenated SinC2H2, n=3,4,5, clusters in comparison with their isoelectronic carboranes C2BnHn+2
  61. High-symmetry low-energy structures ofC60H60and related fullerenes and nanotubes
  62. Analogy of silicon clusters with deltahedral boranes: How far can it go? Reexamining the structure of Sin and Sin2−, n=5–13 clusters
  63. Stabilization of flat aromatic Si6 rings analogous to benzene: Ab initio theoretical prediction
  64. Structural properties and magic structures in hydrogenated finite and infinite silicon nanowires
  65. High-symmetry high-stability silicon fullerenes: A first-principles study
  66. Fluxional and aromatic behavior in small magic silicon clusters: A full ab initio study of Sin, Sin1−, Sin2−, and Sin1+, n=6, 10 clusters
  67. Bonding and structural characteristics of Zn-, Cu-, and Ni-encapsulated Si clusters: Density-functional theory calculations
  68. Symposium 2 Preface
  69. Similarities and Differences Between Silicon and Carbon Nanostructures: Theoretical Predictions
  70. Is Aromaticity and Fluxionality the Key to Magicity of Si[sub 6] Cluster?
  71. Electronic and Structural Properties of M@Si[sub 12] and M@Si[sub 12]H[sub 12] Clusters, M = Ni, Zn
  72. High-stability Finite-Length Silicon Nanowires: A Real Space Theoretical Study
  73. Symposium on ""Low-dimensional semiconductor systems""
  74. Structure and properties of theNi@Si12cluster from all-electronab initiocalculations
  75. High accuracy calculations of the optical gap and absorption spectrum of oxygen contaminated Si nanocrystals
  76. The story of the Si6 magic cluster
  77. Real space optical gap calculations in oxygenated Si nanocrystals
  78. The optical gap of small Ge nanocrystals
  79. Variation and adjustment of the optical gap of small Si nanocrystals by partial substitution of Si with Ge
  80. An MRD-CI study of the electronic spectrum of Si3C3
  81. High LevelAb InitioCalculations of the Optical Gap of Small Silicon Quantum Dots
  82. GROUND STATE ELECTRONIC STRUCTURE OF SMALL SI QUANTUM DOTS
  83. AB INITIO CALCULATION OF THE OPTICAL GAP IN SMALL SILICON NANOPARTICLES
  84. The real structure of theSi6cluster
  85. Photoelectron spectrometry of atomic scandium in the region of the3p→3dgiant resonance
  86. The structure of C6Si
  87. Ab initio study of electronic, structural, and vibrational properties of the Si4C cluster
  88. A Comparative Ab Initio Study of Small Si and C Clusters
  89. Theoretical study of the Si3C2 cluster
  90. Ab initio investigation of the stability of Si3C3 clusters and their structural and bonding features
  91. Reproduction of quantum tight-binding effects in silicon clusters by a four-body classical model
  92. Importance of multicenter bonding in the structure of Si3C3
  93. A note on X-ray raman scattering from Boron
  94. Observation and identification of anomalous X-ray Raman peaks high in the conduction bands of Be
  95. Energetics and structure of dangling and floating bonds in amorphous silicon
  96. A complete bonding and banding study of amorphous α-SiC and α-SiC:H alloys
  97. Classical wave propagation in periodic structures
  98. Zdetsis and Papademitriou Reply
  99. Energy bands in the region of inelastically X-ray scattered radiation of Cu in polycrystalline Be
  100. K-shell electron binding energy of metallic Mg and Ca
  101. Electronic Structure and X-Ray Raman Spectrum of Solid Boron
  102. A theoretical self-consistent model for electronic and optical properties of hydrogenated amorphous alloys
  103. Physical properties of amorphous silicon alloy films: Comparison with electronic structure calculations
  104. Abinitiophonon quantities of simple metals from Hartree-Fock cluster techniques
  105. Ab-Initio Calculation of the Electron-Phonon Interaction in Simple Metallic Systems
  106. Crystal and electronic structure of metallic lithium at low temperatures
  107. Localization in three-dimensional systems by a Gaussian random potential
  108. Fractal character of wave functions in one-dimensional incommensurate systems
  109. A CPA Description of the Electronic and Transport Properties of α-GeH, α-SiH and α-SiGeH
  110. Localization in two- and three-dimensional systems away from the band center
  111. Calculation of physical quantities in α-SiHx
  112. Electronic structure at band edges
  113. Ab initiocluster study of Ni adsorption on alumina
  114. Conductivity in disordered systems
  115. Quantitative results near the band edges of disordered systems
  116. Electronic and transport properties of hydrogenated amorphous silicon
  117. Localized states in disordered systems as bound states in potential wells
  118. State-specific, many-electron theory of core levels in metals: The 1s binding energy of Be metal
  119. Theory of chemical reactions of vibronically excited H2(B 1Σ+u). II. Noble gas dihydrides
  120. Cluster adsorption of argon on alumina
  121. Theoretical interpretation of the measured X-ray spectrum of beryllium in the region of the Raman band
  122. Non-rigid-muffin-tin calculations of the electron-phonon interaction in simple metals
  123. Ab initio bandstructure of lead
  124. On the two-phonon bound state in diamond
  125. Optical properties of [M(L–L)2M(L–L)2X2](ClO4)4, (M = Pt, Pd; L–L = 1,2-diaminoethane or 1,2-diaminopropane; X = Cl, Br, I): bulk and small particles
  126. A parallel Born-von Karman study of diamond and the diamond type crystals
  127. Non-hermitian dynamical matrices in phenomenological lattice dynamics
  128. Lattice dynamics of Ge and Si using the Born-von Karman model
  129. Band structure and electron-phonon interaction in lead
  130. An extended Born-Von Karman scheme for the diamond structure
  131. On the lattice dynamics of grey tin
  132. Second order Raman spectrum and phonon density of states of silicon
  133. Real SpaceAb Initio Calculations of Excitation Energies in Small Silicon Quantum Dots