All Stories

  1. Physico-Chemical Insights into Gas-Phase and Oxide-Supported Sub-Nanometre AuCu Clusters
  2. Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species
  3. First principles global optimization of metal clusters and nanoalloys
  4. Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters
  5. Recent advances in the chemical physics of nanoalloys
  6. Comparative modelling of chemical ordering in palladium-iridium nanoalloys
  7. Modeling Nanoscale Inhomogeneities for Quantitative HAADF STEM Imaging
  8. Cu-Ag nanoparticle phase diagram estimated at the atomic level
  9. Visualizing energy landscapes with metric disconnectivity graphs
  10. Energy Landscapes and Global Optimization of Self-Assembling Cyclic Peptides
  11. Support and Oxidation Effects on Subnanometer Palladium Nanoparticles
  12. A theoretical study of the structures and optical spectra of helical copper–silver clusters
  13. A DFT study of oxygen dissociation on platinum based nanoparticles
  14. DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle
  15. Comparing coatings of rhodium, palladium and platinum on gold nanorods
  16. PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation
  17. Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level
  18. Global Minimum Pt13M20 (M = Ag, Au, Cu, Pd) Dodecahedral Core–Shell Clusters
  19. Protein Structure Optimization with a "Lamarckian"' Ant Colony Algorithm
  20. Improving the Adsorption of Au Atoms and Nanoparticles on Graphite via Li Intercalation
  21. Effect of CO and H adsorption on the compositional structure of binary nanoalloys via DFT modeling
  22. Size-Dependent Subnanometer Pd Cluster (Pd4, Pd6, and Pd17) Water Oxidation Electrocatalysis
  23. Computational and Experimental Investigations into the Conformations of Cyclic Tetra-α/β-peptides
  24. New empirical potential for metals on MgO(100) substrate
  25. Global optimization of clusters using electronic structure methods
  26. A Selective Blocking Method To Control the Overgrowth of Pt on Au Nanorods
  27. A density functional global optimisation study of neutral 8-atom Cu-Ag and Cu-Au clusters
  28. Symmetrisation schemes for global optimisation of atomic clusters
  29. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs
  30. DFT study of the structures and energetics of 98-atom AuPd clusters
  31. Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method
  32. Kinetically driven interface mixing properties of Au nanorods coated by Rh and Pd
  33. Theoretical Study of the Structures and Chemical Ordering of Palladium–Gold Nanoalloys Supported on MgO(100)
  34. Exploring the Energy Landscapes of Cyclic Tetrapeptides with Discrete Path Sampling
  35. Predicting the Optical Properties of Core–Shell and Janus Segregated Au–M Nanoparticles (M = Ag, Pd)
  36. Low-loss optical magnetic metamaterials on Ag–Au bimetallic fishnets
  37. Bismuth-Doped Tin Clusters: Experimental and Theoretical Studies of Neutral Zintl Analogues
  38. Electronic Properties of Pt–Ti Nanoalloys and the Effect on Reactivity for Use in PEMFCs
  39. Tetrahelix Conformations and Transformation Pathways in Pt1Pd12 Clusters
  40. Nine‐Atom Tin‐Bismuth Clusters: Mimicking Excess Electrons by Element Substitution
  41. Overgrowth of Rhodium on Gold Nanorods
  42. The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins
  43. Theoretical studies of Pt–Ti nanoparticles for potential use as PEMFC electrocatalysts
  44. Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys
  45. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters
  46. Metal Nanoparticles and Nanoalloys
  47. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images
  48. Energy Landscape and Global Optimization for a Frustrated Model Protein
  49. Collective plasmon modes in a compositionally asymmetric nanoparticle dimer
  50. Surface reconstruction precursor to melting in Au309 clusters
  51. TEM characterization of chemically synthesized copper–gold nanoparticles
  52. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold−Palladium Nanospheres
  53. The Effect of CO and H Chemisorption on the Chemical Ordering of Bimetallic Clusters
  54. Investigation of the structures and chemical ordering of small Pd–Au clusters as a function of composition and potential parameterisation
  55. Energetic and Structural Analysis of 102-Atom Pd–Pt Nanoparticles: A Composition-Dependent Study
  56. Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective
  57. Theoretical Studies of Palladium−Gold Nanoclusters: Pd−Au Clusters with up to 50 Atoms
  58. Structures and Stabilities of Platinum–Gold Nanoclusters
  59. Plasmonic Properties of Silver Nanoparticles on Two Substrates
  60. Genetic algorithms: A universal tool for solving computational tasks in Materials Science
  61. Theoretical study of Cu38−nAun clusters using a combined empirical potential–density functional approach
  62. Charge transfer driven surface segregation of gold atoms in 13-atom Au–Ag nanoalloys and its relevance to their structural, optical and electronic properties
  63. ChemInform Abstract: Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
  64. Structural motifs, mixing, and segregation effects in 38-atom binary clusters
  65. Nanoalloys:  From Theory to Applications of Alloy Clusters and Nanoparticles
  66. Martensitic transformations in Ag–Au bimetallic core-shell nanoalloys
  67. Searching for the optimum structures of alloy nanoclusters
  68. Dependence of the structures and chemical ordering of Pd–Pt nanoalloys on potential parameters
  69. Preface
  70. Energetic, Electronic, and Thermal Effects on Structural Properties of Ag−Au Nanoalloys
  71. Theoretical investigations of nanopatterning on the Au(111) surface
  72. Nanofinger growth on Au(111) arising from kinetic instability
  73. Advantages of a Redefinition of Variable‐Space in Direct‐Space Structure Solution from Powder X‐Ray Diffraction Data
  74. A Mixed Structural Motif in 34-Atom Pd−Pt Clusters
  75. Structures and energetics of 98 atom Pd–Pt nanoalloys: potential stability of the Leary tetrahedron for bimetallic nanoparticles
  76. Characterizing Potential Surface Topographies through the Distribution of Saddles and Minima
  77. Atom ordering in cuboctahedral Ni–Al nanoalloys
  78. Spectroscopy of Growing and Evaporating Water Droplets:  Exploring the Variation in Equilibrium Droplet Size with Relative Humidity
  79. Analyzing energy landscapes for folding model proteins
  80. Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clusters
  81. Global optimization of bimetallic cluster structures. I. Size-mismatched Ag–Cu, Ag–Ni, and Au–Cu systems
  82. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems
  83. How many dimensions are required to approximate the potential energy landscape of a model protein?
  84. Development and optimisation of a novel genetic algorithm for studying model protein folding
  85. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data
  86. Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum
  87. Rationalizing the Structural Properties of Bupivacaine Base—A Local Anesthetic—Directly from Powder X-Ray Diffraction Data
  88. Applications of Evolutionary Computation in Structure Determination from Diffraction Data
  89. Powder Diffraction Indexing as a Pattern Recognition Problem:  A New Approach for Unit Cell Determination Based on an Artificial Neural Network
  90. Theoretical investigation of isomer stability in platinum–palladium nanoalloy clusters
  91. Developments in genetic algorithm techniques for structure solution from powder diffraction data
  92. Development of a Genetic Algorithm for Optimization of Nanoalloys
  93. Polymorphism of a Novel Sodium Ion Channel Blocker
  94. Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data
  95. Book Review: Essentials of Computational Chemistry: Theories and Models. By Christopher J. Cramer
  96. Evolutionary techniques in atomistic simulation: thin films and nanoparticles
  97. Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
  98. Genetic Algorithms for the Geometry Optimization of Clusters and Nanoparticles
  99. Passivated clusters: a theoretical investigation of the effect of surface ligation on cluster geometry
  100. Geometry Optimisation of Aluminium Clusters Using a Genetic Algorithm
  101. Global optimization analysis of water clusters (H2O)n (11⩽n⩽13) through a genetic evolutionary approach
  102. Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes
  103. Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data
  104. C−H⋅⋅⋅O Hydrogen Bond Mediated Chain Reversal in a Peptide Containing aγ-Amino Acid Residue, Determined Directly from Powder X-ray Diffraction Data
  105. C−H⋅⋅⋅O Hydrogen Bond Mediated Chain Reversal in a Peptide Containing a γ-Amino Acid Residue, Determined Directly from Powder X-ray Diffraction Data
  106. Theoretical study of Cu–Au nanoalloy clusters using a genetic algorithm
  107. Geometries and segregation properties of platinum–palladium nanoalloy clusters
  108. Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts
  109. A theoretical study of atom ordering in copper–gold nanoalloy clusters
  110. Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization
  111. Recent Advances in the Opportunities for Solving Molecular Crystal Structures Directly from Powder Diffraction Data
  112. RECENT ADVANCES IN THE OPPORTUNITIES FOR SOLVING MOLECULAR CRYSTAL STRUCTURES DIRECTLY FROM POWDER DIFFRACTION DATA
  113. Structural Rationalization Directly from Powder Diffraction Data:  Intermolecular Aggregation in 2-(Methylsulfonyl)ethyl Succinimidyl Carbonate
  114. Structural Aspects of High-Efficiency Blue-Emitting 2,5-Bis(trimethylsilyl)thiophene-S,S-dioxide and Related Materials
  115. Solving Crystal Structures from Powder Diffraction Data using Genetic Algorithms
  116. Ab initio structure determination of a peptide β-turn from powder X-ray diffraction data
  117. Investigation of the structures of MgO clusters using a genetic algorithm
  118. Structure Determination of an Oligopeptide Directly from Powder Diffraction Data
  119. Structure Determination of an Oligopeptide Directly from Powder Diffraction Data
  120. A genetic algorithm for the structural optimization of Morse clusters
  121. Systematic computational study of the geometrical dependence of deuterium quadrupole interaction parameters in an O–2H⋯OC hydrogen bonded system
  122. Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data
  123. Investigation of geometric shell aluminum clusters using the Gupta many-body potential
  124. Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data
  125. Theoretical analysis of 17–19-atom metal clusters using many-body potentials †
  126. On the Size‐Induced Metal‐Insulator Transition in Clusters and Small Particles
  127. Empirical Potentials for Modeling Solids, Surfaces, and Clusters
  128. Evolving Opportunities in Structure Solution from Powder Diffraction Data—Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles
  129. A new approach for indexing powder diffraction data based on whole-profile fitting and global optimization using a genetic algorithm
  130. Structure determination of a steroid directly from powder diffraction data†
  131. A Perspective on the Metal-Nonmetal Transition
  132. New Light on an Old Story:  The Solid-State Transformation of Ammonium Cyanate into Urea
  133. An empirical many-body potential energy function for modelling ytterbium
  134. Modelling aluminium clusters with an empirical many-body potential
  135. New Methodologies for Solving Crystal Structures from Powder Diffraction Data
  136. A Genetic Algorithm for Crystal Structure Solution from Powder Diffraction Data
  137. The application of a genetic algorithm for solving crystal structures from powder diffraction data
  138. Modeling calcium and strontium clusters with many-body potentials
  139. Ab initio calculation of 2H quadrupole coupling constants in molecular crystals: application to polymorphs of oxalic acid dihydrate
  140. Modelling of surface relaxation and melting of aluminium
  141. Global potentials for calcium and strontium solids
  142. Theoretical study of the structures and stabilities of iron clusters
  143. Cluster chemistry: Introduction to the chemistry of transition metal and main group element molecular clusters
  144. Modelling transition metal surfaces with empirical potentials
  145. Empirical potential-energy function for calcium solids and clusters
  146. Carbon cluster structures and stabilities predicted from solid-state potentials
  147. Empirical many-body potential energy functions for iron
  148. Potential-energy functions for Cu, Ag and Au solids and their application to clusters of these elements
  149. An empirical many-body potential-energy function for aluminum. Application to solid phases and microclusters
  150. Structure‐Bonding Relationships in the Laves Phases
  151. Potential energy functions for atomic solids
  152. Cluster structures and stabilities from solid-state potentials. Application to silicon clusters
  153. Potential energy functions for atomic solids
  154. Closed-shell three-connected clusters: topological and group-theoretical aspects
  155. Relative electron donor strengths of tetrathiafulvene derivatives: effects of chemical substitutions and the molecular environment from a combined photoelectron and electrochemical study
  156. The kagomé net: Band theoretical and topological aspects
  157. Experimental Measures of Metal-Metal Sigma, Pi, and Delta Bonding from Photoelectron Spectroscopy
  158. Superdense carbon, C8: supercubane or analog of .gamma.-silicon?
  159. The classification of tensor surface harmonic functions for clusters and coordination compounds
  160. Synthesis and structural characterisation of a novel high-nuclearity gold–tin cluster compound, [Au8(PPh3)7(SnCl3)]2[SnCl6]
  161. Allowed and forbidden nature of diamond- square-diamond degenerate rearrangements in polyhedral boranes-a general topological analysis
  162. A group theoretical paradigm for describing the skeletal molecular orbitals of cluster compounds. Part 1. Deltahedral clusters
  163. A group theoretical paradigm for describing the skeletal molecular orbitals of cluster compounds. Part 2. Bispherical clusters
  164. Theoretical models of cluster bonding
  165. Molecular orbital calculations relevant to the hypercloso vs. iso-closo controversy in metallaboranes
  166. Theoretical analysis of the bonding in octahedral transition-metal clusters containing .mu.-acceptor and .mu.-donor bridging ligands and their nido and arachno derivatives
  167. General theoretical analysis of four-connected polyhedral molecules
  168. General theoretical analysis of three-connected polyhedral molecules and their capped derivatives
  169. Mathematical cluster chemistry
  170. Evolutionary Algorithms in Crystallographic Applications