All Stories

  1. Physico-Chemical Insights into Gas-Phase and Oxide-Supported Sub-Nanometre AuCu Clusters

    Article • Zeitschrift für Physikalische Chemie, June 2019, De Gruyter

    Professor Roy L Johnston

  2. Chemical bonding in initial building blocks of semiconductors: Geometrical structures and optical absorption spectra of isolated CdSe2+ and Cd2Se2+ species

    Article • The Journal of Chemical Physics, December 2018, American Institute of Physics

    Professor Roy L Johnston

  3. First principles global optimization of metal clusters and nanoalloys

    Article • Advances in Physics X, January 2018, Taylor & Francis

    Professor Roy L Johnston

  4. Pool-BCGA: a parallelised generation-free genetic algorithm for the ab initio global optimisation of nanoalloy clusters

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Roy L Johnston

  5. Recent advances in the chemical physics of nanoalloys

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Professor Roy L Johnston

  6. Comparative modelling of chemical ordering in palladium-iridium nanoalloys

    Article • The Journal of Chemical Physics, December 2014, American Institute of Physics

    Professor Roy L Johnston

  7. Modeling Nanoscale Inhomogeneities for Quantitative HAADF STEM Imaging

    Article • Physical Review Letters, August 2014, American Physical Society (APS)

    Professor Roy L Johnston

  8. Cu-Ag nanoparticle phase diagram estimated at the atomic level

    Article • Journal of Physics Condensed Matter, June 2014, Institute of Physics Publishing

    Ivailo Atanasov, Professor Roy L Johnston

  9. Visualizing energy landscapes with metric disconnectivity graphs

    Article • Journal of Computational Chemistry, May 2014, Wiley

    Professor Roy L Johnston

  10. Energy Landscapes and Global Optimization of Self-Assembling Cyclic Peptides

    Article • Journal of Chemical Theory and Computation, April 2014, American Chemical Society (ACS)

    Professor Roy L Johnston

  11. Support and Oxidation Effects on Subnanometer Palladium Nanoparticles

    Article • The Journal of Physical Chemistry C, February 2014, American Chemical Society (ACS)

    Professor Roy L Johnston

  12. Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level

    Article • The Journal of Physical Chemistry A, January 2014, American Chemical Society (ACS)

    Professor Roy L Johnston

  13. A theoretical study of the structures and optical spectra of helical copper–silver clusters

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Roy L Johnston

  14. A DFT study of oxygen dissociation on platinum based nanoparticles

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Professor Roy L Johnston, Professor Konstantin M. Neyman

  15. DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Roy L Johnston, Professor Konstantin M. Neyman

  16. Comparing coatings of rhodium, palladium and platinum on gold nanorods

    Article • January 2014, Springer Science + Business Media

    Ivailo Atanasov, Professor Roy L Johnston

  17. PdnAg(4−n) and PdnPt(4−n) clusters on MgO (100): a density functional surface genetic algorithm investigation

    Article • Nanoscale, January 2014, Royal Society of Chemistry

    Professor Roy L Johnston

  18. Global Minimum Pt 13 M 20 (M = Ag, Au, Cu, Pd) Dodecahedral Core–Shell Clusters

    Article • The Journal of Physical Chemistry A, December 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  19. Improving the Adsorption of Au Atoms and Nanoparticles on Graphite via Li Intercalation

    Article • The Journal of Physical Chemistry C, November 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  20. Protein Structure Optimization with a "Lamarckian"' Ant Colony Algorithm

    Article • IEEE/ACM Transactions on Computational Biology and Bioinformatics, November 2013, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Roy L Johnston

  21. Effect of CO and H adsorption on the compositional structure of binary nanoalloys via DFT modeling

    Article • The European Physical Journal D, August 2013, Springer Science + Business Media

    Professor Roy L Johnston

  22. Size-Dependent Subnanometer Pd Cluster (Pd 4 , Pd 6 , and Pd 17 ) Water Oxidation Electrocatalysis

    Article • ACS Nano, July 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  23. Computational and Experimental Investigations into the Conformations of Cyclic Tetra-α/β-peptides

    Article • The Journal of Physical Chemistry, July 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  24. New empirical potential for metals on MgO(100) substrate

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Ivailo Atanasov, Professor Roy L Johnston

  25. Global optimization of clusters using electronic structure methods

    Article • International Journal of Quantum Chemistry, May 2013, Wiley

    Professor Roy L Johnston

  26. A Selective Blocking Method To Control the Overgrowth of Pt on Au Nanorods

    Article • Journal of the American Chemical Society, May 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  27. A density functional global optimisation study of neutral 8-atom Cu-Ag and Cu-Au clusters

    Article • The European Physical Journal D, February 2013, Springer Science + Business Media

    Professor Roy L Johnston

  28. Theoretical Study of the Structures and Chemical Ordering of Palladium–Gold Nanoalloys Supported on MgO(100)

    Article • The Journal of Physical Chemistry C, January 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  29. Exploring the Energy Landscapes of Cyclic Tetrapeptides with Discrete Path Sampling

    Article • Journal of Chemical Theory and Computation, January 2013, American Chemical Society (ACS)

    Professor Roy L Johnston

  30. Symmetrisation schemes for global optimisation of atomic clusters

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Roy L Johnston

  31. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Roy L Johnston

  32. DFT study of the structures and energetics of 98-atom AuPd clusters

    Article • Nanoscale, January 2013, Royal Society of Chemistry

    Professor Roy L Johnston

  33. Determination of the energy landscape of Pd12Pt1 using a combined genetic algorithm and threshold energy method

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Professor Roy L Johnston

  34. Kinetically driven interface mixing properties of Au nanorods coated by Rh and Pd

    Article • Nanoscale, January 2013, Royal Society of Chemistry

    Ivailo Atanasov, Professor Roy L Johnston

  35. Predicting the Optical Properties of Core–Shell and Janus Segregated Au–M Nanoparticles (M = Ag, Pd)

    Article • The Journal of Physical Chemistry C, November 2012, American Chemical Society (ACS)

    Professor Roy L Johnston

  36. Low-loss optical magnetic metamaterials on Ag–Au bimetallic fishnets

    Article • Journal of Magnetism and Magnetic Materials, August 2012, Elsevier

    Professor Roy L Johnston

  37. Bismuth-Doped Tin Clusters: Experimental and Theoretical Studies of Neutral Zintl Analogues

    Article • The Journal of Physical Chemistry A, July 2012, American Chemical Society (ACS)

    Professor Roy L Johnston

  38. Electronic Properties of Pt–Ti Nanoalloys and the Effect on Reactivity for Use in PEMFCs

    Article • The Journal of Physical Chemistry C, July 2012, American Chemical Society (ACS)

    Professor Roy L Johnston

  39. Tetrahelix Conformations and Transformation Pathways in Pt 1 Pd 12 Clusters

    Article • The Journal of Physical Chemistry A, May 2012, American Chemical Society (ACS)

    Professor Roy L Johnston

  40. Overgrowth of Rhodium on Gold Nanorods

    Article • The Journal of Physical Chemistry C, May 2012, American Chemical Society (ACS)

    Professor Roy L Johnston

  41. Nine-Atom Tin-Bismuth Clusters: Mimicking Excess Electrons by Element Substitution

    Article • ChemPlusChem, May 2012, Wiley

    Professor Roy L Johnston

  42. Theoretical studies of Pt–Ti nanoparticles for potential use as PEMFC electrocatalysts

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Professor Roy L Johnston

  43. Dopant-induced 2D–3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au–Ag nanoalloys

    Article • Nanoscale, January 2012, Royal Society of Chemistry

    Professor Roy L Johnston

  44. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters

    Article • RSC Advances, January 2012, Royal Society of Chemistry

    Professor Roy L Johnston

  45. Metal Nanoparticles and Nanoalloys

    Article • January 2012, Elsevier

    Professor Roy L Johnston

  46. The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins

    Article • Journal of Atomic Molecular and Optical Physics, January 2012, Hindawi Publishing Corporation

    Professor Roy L Johnston

  47. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images

    Article • Journal of Computational Chemistry, November 2011, Wiley

    Professor Roy L Johnston

  48. Energy Landscape and Global Optimization for a Frustrated Model Protein

    Article • The Journal of Physical Chemistry, October 2011, American Chemical Society (ACS)

    Professor Roy L Johnston

  49. Collective plasmon modes in a compositionally asymmetric nanoparticle dimer

    Article • AIP Advances, August 2011, American Institute of Physics

    Professor Roy L Johnston

  50. Surface reconstruction precursor to melting in Au309 clusters

    Article • AIP Advances, July 2011, American Institute of Physics

    Professor Roy L Johnston

  51. TEM characterization of chemically synthesized copper–gold nanoparticles

    Article • Journal of Nanoparticle Research, April 2011, Springer Science + Business Media

    Professor Roy L Johnston, Dr Dung-Trung Tran

  52. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold−Palladium Nanospheres

    Article • The Journal of Physical Chemistry C, December 2010, American Chemical Society (ACS)

    Professor Roy L Johnston

  53. The Effect of CO and H Chemisorption on the Chemical Ordering of Bimetallic Clusters

    Article • The Journal of Physical Chemistry C, November 2010, American Chemical Society (ACS)

    Professor Roy L Johnston

  54. Investigation of the structures and chemical ordering of small Pd–Au clusters as a function of composition and potential parameterisation

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Roy L Johnston

  55. Energetic and Structural Analysis of 102-Atom Pd–Pt Nanoparticles: A Composition-Dependent Study

    Article • Journal of Computational and Theoretical Nanoscience, January 2010, American Scientific Publishers

    Professor Roy L Johnston

  56. Structural Insights into 19-Atom Pd/Pt Nanoparticles: A Computational Perspective

    Article • The Journal of Physical Chemistry C, September 2009, American Chemical Society (ACS)

    Professor Roy L Johnston

  57. Theoretical Studies of Palladium−Gold Nanoclusters: Pd−Au Clusters with up to 50 Atoms

    Article • The Journal of Physical Chemistry C, May 2009, American Chemical Society (ACS)

    Professor Roy L Johnston

  58. Structures and Stabilities of Platinum–Gold Nanoclusters

    Article • Journal of Computational and Theoretical Nanoscience, April 2009, American Scientific Publishers

    Professor Roy L Johnston

  59. Plasmonic Properties of Silver Nanoparticles on Two Substrates

    Article • Plasmonics, March 2009, Springer Science + Business Media

    Professor Roy L Johnston

  60. Genetic algorithms: A universal tool for solving computational tasks in Materials Science

    Article • Computational Materials Science, March 2009, Elsevier

    Professor Roy L Johnston

  61. Theoretical study of Cu38−nAun clusters using a combined empirical potential–density functional approach

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Roy L Johnston

  62. ChemInform Abstract: Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

    Article • ChemInform, June 2008, Wiley

    Professor Roy L Johnston

  63. Charge transfer driven surface segregation of gold atoms in 13-atom Au–Ag nanoalloys and its relevance to their structural, optical and electronic properties

    Article • Acta Materialia, June 2008, Elsevier

    Professor Roy L Johnston

  64. Structural motifs, mixing, and segregation effects in 38-atom binary clusters

    Article • The Journal of Chemical Physics, April 2008, American Institute of Physics

    Professor Roy L Johnston

  65. Nanoalloys:  From Theory to Applications of Alloy Clusters and Nanoparticles

    Article • Chemical Reviews, March 2008, American Chemical Society (ACS)

    Professor Roy L Johnston

  66. Martensitic transformations in Ag–Au bimetallic core-shell nanoalloys

    Article • Applied Physics Letters, January 2008, American Institute of Physics

    Professor Roy L Johnston

  67. Searching for the optimum structures of alloy nanoclusters

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Professor Roy L Johnston

  68. Dependence of the structures and chemical ordering of Pd–Pt nanoalloys on potential parameters

    Article • Journal of Materials Chemistry, January 2008, Royal Society of Chemistry

    Professor Roy L Johnston

  69. Preface

    Article • Faraday Discussions, January 2008, Royal Society of Chemistry

    Professor Roy L Johnston

  70. Energetic, Electronic, and Thermal Effects on Structural Properties of Ag−Au Nanoalloys

    Article • ACS Nano, January 2008, American Chemical Society (ACS)

    Professor Roy L Johnston

  71. Theoretical investigations of nanopatterning on the Au(111) surface

    Article • Surface Science, September 2007, Elsevier

    Professor Roy L Johnston

  72. Nanofinger growth on Au(111) arising from kinetic instability

    Article • Physical Review B, May 2007, American Physical Society (APS)

    Professor Roy L Johnston

  73. Advantages of a Redefinition of Variable-Space in Direct-Space Structure Solution from Powder X-Ray Diffraction Data

    Article • ChemPhysChem, April 2007, Wiley

    Professor Roy L Johnston

  74. A Mixed Structural Motif in 34-Atom Pd−Pt Clusters

    Article • The Journal of Physical Chemistry C, February 2007, American Chemical Society (ACS)

    Professor Roy L Johnston

  75. Structures and energetics of 98 atom Pd–Pt nanoalloys: potential stability of the Leary tetrahedron for bimetallic nanoparticles

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Roy L Johnston

  76. Characterizing Potential Surface Topographies through the Distribution of Saddles and Minima

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Professor Roy L Johnston

  77. Atom ordering in cuboctahedral Ni–Al nanoalloys

    Article • Inorganica Chimica Acta, August 2006, Elsevier

    Professor Roy L Johnston

  78. Spectroscopy of Growing and Evaporating Water Droplets:  Exploring the Variation in Equilibrium Droplet Size with Relative Humidity

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Professor Roy L Johnston

  79. Analyzing energy landscapes for folding model proteins

    Article • The Journal of Chemical Physics, May 2006, American Institute of Physics

    Professor Roy L Johnston

  80. Global optimization of bimetallic cluster structures. I. Size-mismatched Ag–Cu, Ag–Ni, and Au–Cu systems

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Professor Roy L Johnston

  81. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Professor Roy L Johnston

  82. How many dimensions are required to approximate the potential energy landscape of a model protein?

    Article • The Journal of Chemical Physics, February 2005, American Institute of Physics

    Professor Roy L Johnston

  83. Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clusters

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Professor Roy L Johnston

  84. Development and optimisation of a novel genetic algorithm for studying model protein folding

    Article • Theoretical Chemistry Accounts, June 2004, Springer Science + Business Media

    Professor Roy L Johnston

  85. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data

    Article • Chemical Physics Letters, June 2004, Elsevier

    Professor Roy L Johnston

  86. Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum

    Article • Molecular Physics, May 2004, Taylor & Francis

    Professor Roy L Johnston

  87. Rationalizing the Structural Properties of Bupivacaine Base—A Local Anesthetic—Directly from Powder X-Ray Diffraction Data

    Article • Journal of Pharmaceutical Sciences, March 2004, Elsevier

    Professor Roy L Johnston

  88. Applications of Evolutionary Computation in Structure Determination from Diffraction Data

    Article • February 2004, Springer Science + Business Media

    Professor Roy L Johnston

  89. Powder Diffraction Indexing as a Pattern Recognition Problem:  A New Approach for Unit Cell Determination Based on an Artificial Neural Network

    Article • The Journal of Physical Chemistry A, February 2004, American Chemical Society (ACS)

    Professor Roy L Johnston

  90. Theoretical investigation of isomer stability in platinum–palladium nanoalloy clusters

    Article • Journal of Materials Chemistry, January 2004, Royal Society of Chemistry

    Professor Roy L Johnston

  91. Developments in genetic algorithm techniques for structure solution from powder diffraction data

    Article • Zeitschrift für Kristallographie - Crystalline Materials, January 2004, De Gruyter

    Professor Roy L Johnston

  92. Development of a Genetic Algorithm for Optimization of Nanoalloys

    Article • January 2004, Springer Science + Business Media

    Professor Roy L Johnston

  93. Polymorphism of a Novel Sodium Ion Channel Blocker

    Article • Journal of Pharmaceutical Sciences, October 2003, Elsevier

    Professor Roy L Johnston

  94. Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

    Article • Journal of Computational Chemistry, September 2003, Wiley

    Professor Roy L Johnston

  95. Book Review: Essentials of Computational Chemistry: Theories and Models. By Christopher J. Cramer

    Article • ChemPhysChem, April 2003, Wiley

    Professor Roy L Johnston

  96. Evolutionary techniques in atomistic simulation: thin films and nanoparticles

    Article • Current Opinion in Solid State and Materials Science, February 2003, Elsevier

    Professor Roy L Johnston, Dr Dean C Sayle

  97. Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries

    Article • Dalton Transactions, January 2003, Royal Society of Chemistry

    Professor Roy L Johnston

  98. Genetic Algorithms for the Geometry Optimization of Clusters and Nanoparticles

    Article • January 2003, Springer Science + Business Media

    Professor Roy L Johnston

  99. Passivated clusters: a theoretical investigation of the effect of surface ligation on cluster geometry

    Article • Physical Chemistry Chemical Physics, July 2002, Royal Society of Chemistry

    Professor Roy L Johnston

  100. Geometry Optimisation of Aluminium Clusters Using a Genetic Algorithm

    Article • ChemPhysChem, May 2002, Wiley

    Professor Roy L Johnston

  101. Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes

    Article • New Journal of Chemistry, May 2002, Royal Society of Chemistry

    Professor Roy L Johnston

  102. Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data

    Article • Chemical Physics Letters, February 2002, Elsevier

    Professor Roy L Johnston

  103. C−H⋅⋅⋅O Hydrogen Bond Mediated Chain Reversal in a Peptide Containing aγ-Amino Acid Residue, Determined Directly from Powder X-ray Diffraction Data

    Article • Angewandte Chemie, February 2002, Wiley

    Professor Roy L Johnston, Emma McCabe

  104. 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

    Article • Angewandte Chemie International Edition, January 2002, Wiley

    Professor Roy L Johnston

  105. Theoretical study of Cu–Au nanoalloy clusters using a genetic algorithm

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Professor Roy L Johnston

  106. Geometries and segregation properties of platinum–palladium nanoalloy clusters

    Article • Journal of the Chemical Society Dalton Transactions, January 2002, Royal Society of Chemistry

    Professor Roy L Johnston

  107. Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts

    Article • CrystEngComm, January 2002, Royal Society of Chemistry

    Professor Roy L Johnston

  108. A theoretical study of atom ordering in copper–gold nanoalloy clusters

    Article • Journal of Materials Chemistry, January 2002, Royal Society of Chemistry

    Professor Roy L Johnston

  109. Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization

    Article • January 2002, Springer Science + Business Media

    Professor Roy L Johnston

  110. Recent Advances in the Opportunities for Solving Molecular Crystal Structures Directly from Powder Diffraction Data

    Article • Molecular Crystals and Liquid Crystals, January 2002, Taylor & Francis

    Professor Roy L Johnston

  111. RECENT ADVANCES IN THE OPPORTUNITIES FOR SOLVING MOLECULAR CRYSTAL STRUCTURES DIRECTLY FROM POWDER DIFFRACTION DATA

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, January 2002, Taylor & Francis

    Professor Roy L Johnston

  112. Global optimization analysis of water clusters (H[sub 2]O)[sub n] (11≤n≤13) through a genetic evolutionary approach

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Professor Roy L Johnston

  113. Structural Rationalization Directly from Powder Diffraction Data: Intermolecular Aggregation in 2-(Methylsulfonyl)ethyl Succinimidyl Carbonate

    Article • Crystal Growth & Design, November 2001, American Chemical Society (ACS)

    Professor Roy L Johnston

  114. Structural Aspects of High-Efficiency Blue-Emitting 2,5-Bis(trimethylsilyl)thiophene-S,S-dioxide and Related Materials

    Article • Journal of Solid State Chemistry, October 2001, Elsevier

    Professor Roy L Johnston

  115. Solving Crystal Structures from Powder Diffraction Data using Genetic Algorithms

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, February 2001, Taylor & Francis

    Professor Roy L Johnston

  116. Ab initio structure determination of a peptide β-turn from powder X-ray diffraction data

    Article • Chemical Communications, January 2001, Royal Society of Chemistry

    Professor Roy L Johnston

  117. Investigation of the structures of MgO clusters using a genetic algorithm

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Professor Roy L Johnston

  118. Structure Determination of an Oligopeptide Directly from Powder Diffraction Data

    Article • Angewandte Chemie, December 2000, Wiley

    Professor Roy L Johnston

  119. Structure Determination of an Oligopeptide Directly from Powder Diffraction Data

    Article • Angewandte Chemie International Edition, December 2000, Wiley

    Professor Roy L Johnston

  120. A genetic algorithm for the structural optimization of Morse clusters

    Article • Theoretical Chemistry Accounts, June 2000, Springer Science + Business Media

    Professor Roy L Johnston

  121. Systematic computational study of the geometrical dependence of deuterium quadrupole interaction parameters in an O–2H⋯OC hydrogen bonded system

    Article • Chemical Physics, June 2000, Elsevier

    Professor Roy L Johnston

  122. Implementation of Lamarckian concepts in a Genetic Algorithm for structure solution from powder diffraction data

    Article • Chemical Physics Letters, April 2000, Elsevier

    Professor Roy L Johnston

  123. Investigation of geometric shell aluminum clusters using the Gupta many-body potential

    Article • The Journal of Chemical Physics, March 2000, American Institute of Physics

    Professor Roy L Johnston

  124. Definition of a `guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data

    Article • Chemical Physics Letters, February 2000, Elsevier

    Professor Roy L Johnston

  125. Theoretical analysis of 17–19-atom metal clusters using many-body potentials †

    Article • Journal of the Chemical Society Dalton Transactions, January 2000, Royal Society of Chemistry

    Professor Roy L Johnston

  126. Empirical Potentials for Modeling Solids, Surfaces, and Clusters

    Article • Journal of Solid State Chemistry, July 1999, Elsevier

    Professor Roy L Johnston

  127. Evolving Opportunities in Structure Solution from Powder Diffraction Data—Crystal Structure Determination of a Molecular System with Twelve Variable Torsion Angles

    Article • Angewandte Chemie International Edition, March 1999, Wiley

    Professor Roy L Johnston

  128. A new approach for indexing powder diffraction data based on whole-profile fitting and global optimization using a genetic algorithm

    Article • Journal of Synchrotron Radiation, March 1999, International Union of Crystallography

    Professor Roy L Johnston

  129. Structure determination of a steroid directly from powder diffraction data†

    Article • Chemical Communications, January 1999, Royal Society of Chemistry

    Professor Roy L Johnston

  130. A Perspective on the Metal-Nonmetal Transition

    Article • January 1999, Elsevier

    Professor Roy L Johnston

  131. New Light on an Old Story:  The Solid-State Transformation of Ammonium Cyanate into Urea

    Article • Journal of the American Chemical Society, December 1998, American Chemical Society (ACS)

    Professor Roy L Johnston

  132. An empirical many-body potential energy function for modelling ytterbium

    Article • Journal of Physics Condensed Matter, October 1998, Institute of Physics Publishing

    Professor Roy L Johnston

  133. Modelling aluminium clusters with an empirical many-body potential

    Article • Chemical Physics, September 1998, Elsevier

    Professor Roy L Johnston

  134. New Methodologies for Solving Crystal Structures from Powder Diffraction Data

    Article • Molecular Crystals and Liquid Crystals Science and Technology Section A Molecular Crystals and Liquid Crystals, May 1998, Taylor & Francis

    Professor Roy L Johnston

  135. A Genetic Algorithm for Crystal Structure Solution from Powder Diffraction Data

    Article • Journal of Chemical Research Synopses, January 1998, Royal Society of Chemistry

    Professor Roy L Johnston

  136. The application of a genetic algorithm for solving crystal structures from powder diffraction data

    Article • Chemical Physics Letters, December 1997, Elsevier

    Professor Roy L Johnston

  137. Modeling calcium and strontium clusters with many-body potentials

    Article • The Journal of Chemical Physics, September 1997, American Institute of Physics

    Professor Roy L Johnston

  138. Ab initio calculation of 2H quadrupole coupling constants in molecular crystals: application to polymorphs of oxalic acid dihydrate

    Article • Chemical Physics Letters, September 1997, Elsevier

    Professor Roy L Johnston

  139. Modelling of surface relaxation and melting of aluminium

    Article • Surface Science, February 1997, Elsevier

    Professor Roy L Johnston

  140. Global potentials for calcium and strontium solids

    Article • Journal of the Chemical Society Faraday Transactions, January 1996, Royal Society of Chemistry

    Professor Roy L Johnston

  141. Theoretical study of the structures and stabilities of iron clusters

    Article • Journal of Molecular Structure THEOCHEM, October 1995, Elsevier

    Professor Roy L Johnston

  142. Cluster chemistry: Introduction to the chemistry of transition metal and main group element molecular clusters

    Article • Journal of Organometallic Chemistry, August 1994, Elsevier

    Professor Roy L Johnston

  143. Modelling transition metal surfaces with empirical potentials

    Article • Surface Science, March 1994, Elsevier

    Professor Roy L Johnston

  144. Empirical potential-energy function for calcium solids and clusters

    Article • February 1994, American Physical Society (APS)

    Professor Roy L Johnston

  145. Carbon cluster structures and stabilities predicted from solid-state potentials

    Article • Journal of the Chemical Society Faraday Transactions, January 1994, Royal Society of Chemistry

    Professor Roy L Johnston

  146. Empirical many-body potential energy functions for iron

    Article • The Journal of Physical Chemistry, November 1993, American Chemical Society (ACS)

    Professor Roy L Johnston

  147. Potential-energy functions for Cu, Ag and Au solids and their application to clusters of these elements

    Article • Journal of the Chemical Society Faraday Transactions, January 1993, Royal Society of Chemistry

    Professor Roy L Johnston

  148. An empirical many‐body potential‐energy function for aluminum. Application to solid phases and microclusters

    Article • The Journal of Chemical Physics, November 1992, American Institute of Physics

    Professor Roy L Johnston

  149. Structure-Bonding Relationships in the Laves Phases

    Article • Zeitschrift für anorganische und allgemeine Chemie, October 1992, Wiley

    Professor Roy L Johnston

  150. Potential energy functions for atomic solids

    Article • Molecular Physics, June 1992, Taylor & Francis

    Professor Roy L Johnston

  151. Cluster structures and stabilities from solid-state potentials. Application to silicon clusters

    Article • Journal of the Chemical Society Faraday Transactions, January 1992, Royal Society of Chemistry

    Professor Roy L Johnston

  152. Potential energy functions for atomic solids

    Article • Molecular Physics, June 1991, Taylor & Francis

    Professor Roy L Johnston

  153. Closed-shell three-connected clusters: topological and group-theoretical aspects

    Article • Journal of the Chemical Society Faraday Transactions, January 1991, Royal Society of Chemistry

    Professor Roy L Johnston

  154. Relative electron donor strengths of tetrathiafulvene derivatives: effects of chemical substitutions and the molecular environment from a combined photoelectron and electrochemical study

    Article • Journal of the American Chemical Society, April 1990, American Chemical Society (ACS)

    Professor Roy L Johnston

  155. The kagomé net: Band theoretical and topological aspects

    Article • Polyhedron, January 1990, Elsevier

    Professor Roy L Johnston

  156. Experimental Measures of Metal-Metal Sigma, Pi, and Delta Bonding from Photoelectron Spectroscopy

    Article • January 1990, Springer Science + Business Media

    Professor Roy L Johnston

  157. Superdense carbon, C8: supercubane or analog of .gamma.-silicon?

    Article • Journal of the American Chemical Society, February 1989, American Chemical Society (ACS)

    Professor Roy L Johnston

  158. The classification of tensor surface harmonic functions for clusters and coordination compounds

    Article • January 1989, Springer Science + Business Media

    Professor Roy L Johnston

  159. Synthesis and structural characterisation of a novel high-nuclearity gold–tin cluster compound, [Au8(PPh3)7(SnCl3)]2[SnCl6]

    Article • Journal of the Chemical Society Dalton Transactions, January 1988, Royal Society of Chemistry

    Professor Roy L Johnston

  160. Allowed and forbidden nature of diamond- square-diamond degenerate rearrangements in polyhedral boranes-a general topological analysis

    Article • Polyhedron, January 1988, Elsevier

    Professor Roy L Johnston

  161. A group theoretical paradigm for describing the skeletal molecular orbitals of cluster compounds. Part 1. Deltahedral clusters

    Article • Journal of the Chemical Society Dalton Transactions, January 1987, Royal Society of Chemistry

    Professor Roy L Johnston

  162. A group theoretical paradigm for describing the skeletal molecular orbitals of cluster compounds. Part 2. Bispherical clusters

    Article • Journal of the Chemical Society Dalton Transactions, January 1987, Royal Society of Chemistry

    Professor Roy L Johnston

  163. Theoretical models of cluster bonding

    Article • January 1987, Springer Science + Business Media

    Professor Roy L Johnston

  164. Molecular orbital calculations relevant to the hypercloso vs. iso-closo controversy in metallaboranes

    Article • Inorganic Chemistry, August 1986, American Chemical Society (ACS)

    Professor Roy L Johnston

  165. Theoretical analysis of the bonding in octahedral transition-metal clusters containing .mu.-acceptor and .mu.-donor bridging ligands and their nido and arachno derivatives

    Article • Inorganic Chemistry, May 1986, American Chemical Society (ACS)

    Professor Roy L Johnston

  166. General theoretical analysis of four-connected polyhedral molecules

    Article • Journal of Organometallic Chemistry, February 1985, Elsevier

    Professor Roy L Johnston

  167. General theoretical analysis of three-connected polyhedral molecules and their capped derivatives

    Article • Journal of Organometallic Chemistry, February 1985, Elsevier

    Professor Roy L Johnston

  168. Mathematical cluster chemistry

    Article • Springer Science + Business Media

    Professor Roy L Johnston

  169. On the Size-Induced Metal-Insulator Transition in Clusters and Small Particles

    Article • Wiley

    Professor Roy L Johnston

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    Article • Wiley

    Professor Roy L Johnston