All Stories

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