All Stories

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