David Wales

All Stories

1. 
   Decoding the Structural and Functional Impact of the Leukaemia-Associated A338V Mutation in GPR183

   Article • April 2026, openRxiv

   David Wales

2. 
   Energy Landscape Analysis of Membrane Proteins Using NMR-Based Hybrid Restraint Potentials

   Article • Journal of Chemical Theory and Computation, March 2026, American Chemical Society (ACS)

   David Wales

3. 
   Energy landscapes of the water hexamer and octamer for the MB-pol and TIP4P/2005 potentials

   Article • The Journal of Chemical Physics, February 2026, American Institute of Physics

   David Wales

4. 
   Visualizing the energy landscape for a molecular dynamics trajectory

   Article • The Journal of Chemical Physics, January 2026, American Institute of Physics

   David Wales

5. 
   Encoding molecular structures in quantum machine learning

   Article • Machine Learning Science and Technology, December 2025, Institute of Physics Publishing

   David Wales

6. 
   Comparison of protein-glycosaminoglycan interactions in ff14sb/GLYCAM06j and CHARMM36m force fields

   Article • December 2025, American Chemical Society (ACS)

   David Wales

7. 
   Visualising the Energy Landscape for a Molecular Dynamics Trajectory

   Article • October 2025, American Chemical Society (ACS)

   David Wales

8. 
   Energy Landscape and Kinetic Analysis of Molecular Dynamics Simulations for Intrinsically Disordered Proteins

   Article • The Journal of Physical Chemistry, October 2025, American Chemical Society (ACS)

   David Wales

9. 
   Benchmark of Available Explicit Solvent Models in CHARMM36m to Characterize Glycosaminoglycans

   Article • The Journal of Physical Chemistry, September 2025, American Chemical Society (ACS)

   David Wales

10. 
    The energy landscape of folding in n-C14H30 described by a machine-learned potential

    Article • The Journal of Chemical Physics, September 2025, American Institute of Physics

    David Wales

11. 
    Energy Landscapes of Model Knotted Polymers

    Article • Journal of Chemical Theory and Computation, August 2025, American Chemical Society (ACS)

    David Wales

12. 
    Synthesis of covalently linked knotted cage frameworks

    Article • Nature Synthesis, June 2025, Springer Science + Business Media

    David Wales

13. 
    Light-Driven Lithium Extraction from Mixtures of Alkali Cations Using an Azobipyridine Ligand

    Article • Journal of the American Chemical Society, June 2025, American Chemical Society (ACS)

    David Wales

14. 
    Decoding Solubility Signatures from Amyloid Monomer Energy Landscapes

    Article • Journal of Chemical Theory and Computation, February 2025, American Chemical Society (ACS)

    David Wales

15. 
    Energy Landscapes for the Unitary Coupled Cluster Ansatz

    Article • Journal of Chemical Theory and Computation, February 2025, American Chemical Society (ACS)

    David Wales

16. 
    Investigation into the effect of phenylalanine gating on anaerobic haem breakdown using the energy landscape approach

    Article • Protein Science, January 2025, Wiley

    David Wales

17. 
    Effect of Exact Exchange on the Energy Landscape in Self-Consistent Field Theory

    Article • Journal of Chemical Theory and Computation, January 2025, American Chemical Society (ACS)

    Hugh Burton, David Wales

18. 
    A pseudo-cubic metal–organic cage with conformationally switchable faces for dynamically adaptive guest encapsulation

    Article • Nature Chemistry, January 2025, Springer Science + Business Media

    David Wales

19. 
    Guest binding is governed by multiple stimuli in low-symmetry metal-organic cages containing bis-pyridyl(imine) vertices

    Article • Chem, January 2025, Elsevier

    David Wales

20. 
    Vibrational energy landscapes and energy flow in GPCRs: comparison between class A and class B GPCRs using all atom and coarse-grained models

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    David Wales

21. 
    Parp7 generates an ADP-ribosyl degron that controls negative feedback of androgen signaling

    Article • December 2024, Cold Spring Harbor Laboratory Press

    David Wales

22. 
    Efficient Composite Infrared Spectroscopy: Combining the Double-Harmonic Approximation with Machine Learning Potentials

    Article • Journal of Chemical Theory and Computation, December 2024, American Chemical Society (ACS)

    David Wales

23. 
    Double-Bridging Increases the Stability of Zinc(II) Metal–Organic Cages

    Article • Journal of the American Chemical Society, November 2024, American Chemical Society (ACS)

    David Wales

24. 
    Design principles for energy transfer in the photosystem II supercomplex from kinetic transition networks

    Article • Nature Communications, October 2024, Springer Science + Business Media

    David Wales

25. 
    Energy landscapes for clusters of hexapeptides

    Article • The Journal of Chemical Physics, August 2024, American Institute of Physics

    David Wales

26. 
    Vibrational Energy Landscapes and Energy Flow in GPCRs

    Article • The Journal of Physical Chemistry, July 2024, American Chemical Society (ACS)

    David Wales

27. 
    Explainable Gaussian processes: a loss landscape perspective

    Article • Machine Learning Science and Technology, July 2024, Institute of Physics Publishing

    David Wales

28. 
    Oscillatory Active State of a Pd Nanocatalyst Identified by In Situ Capture of the Instantaneous Structure–Activity Change at the Atomic Scale

    Article • Journal of the American Chemical Society, June 2024, American Chemical Society (ACS)

    David Wales

29. 
    Going for Gold(-Standard): Attaining Coupled Cluster Accuracy in Oxide-Supported Nanoclusters

    Article • Journal of Chemical Theory and Computation, June 2024, American Chemical Society (ACS)

    David Wales

30. 
    Energy Landscapes and Structural Ensembles of Glucagon-like Peptide-1 Monomers

    Article • The Journal of Physical Chemistry, June 2024, American Chemical Society (ACS)

    David Wales

31. 
    Energy landscapes for the quantum approximate optimization algorithm

    Article • Physical Review A, June 2024, American Physical Society (APS)

    David Wales

32. 
    100 Years of the Lennard-Jones Potential

    Article • Journal of Chemical Theory and Computation, April 2024, American Chemical Society (ACS)

    David Wales

33. 
    Multilevel Framework for Analysis of Protein Folding Involving Disulfide Bond Formation

    Article • The Journal of Physical Chemistry, March 2024, American Chemical Society (ACS)

    David Wales

34. 
    Unusual Facet-Dependent Sintering in Pd–TiO2 Catalysts Revealed by Theory and Experiment

    Article • ACS Catalysis, January 2024, American Chemical Society (ACS)

    David Wales

35. 
    On the Global Minimum of the Classical Potential Energy for Clusters Bound by Many-Body Forces

    Article • Journal of Statistical Physics, January 2024, Springer Science + Business Media

    David Wales

36. 
    Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations

    Article • January 2024, Springer Science + Business Media

    David Wales

37. 
    Effect of Cooling Rate and Molecular Weight on the Non- Isothermal Crystallization of Polyethylene

    Article • January 2024, Elsevier

    David Wales

38. 
    Insights into machine learning models from chemical physics: an energy landscapes approach (EL for ML)

    Article • Digital Discovery, January 2024, Royal Society of Chemistry

    David Wales

39. 
    The energy landscape of Aβ42: a funnel to disorder for the monomer becomes a folding funnel for self-assembly

    Article • Chemical Communications, January 2024, Royal Society of Chemistry

    David Wales

40. 
    Analysis and interpretation of first passage time distributions featuring rare events

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    David Wales

41. 
    Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    David Wales

42. 
    Energy landscapes for proteins described by the UNRES coarse-grained potential

    Article • Biophysical Chemistry, December 2023, Elsevier

    David Wales

43. 
    Global analysis of energy landscapes for materials modeling: A test case for C60

    Article • The Journal of Chemical Physics, September 2023, American Institute of Physics

    David Wales

44. 
    Exploring energy landscapes for solid-state systems with variable cells at the extended tight-binding level

    Article • The Journal of Chemical Physics, August 2023, American Institute of Physics

    David Wales

45. 
    Exact electronic states with shallow quantum circuits from global optimisation

    Article • npj Quantum Information, July 2023, Springer Science + Business Media

    Hugh Burton, David Wales

46. 
    On the Mechanism of Polaritonic Rate Suppression from Quantum Transition Paths

    Article • The Journal of Physical Chemistry Letters, July 2023, American Chemical Society (ACS)

    David Wales

47. 
    Triplet-Encoded Prebiotic RNA Aminoacylation

    Article • Journal of the American Chemical Society, July 2023, American Chemical Society (ACS)

    David Wales

48. 
    Energy Landscapes and Heat Capacity Signatures for Monomers and Dimers of Amyloid-Forming Hexapeptides

    Article • International Journal of Molecular Sciences, June 2023, MDPI AG

    David Wales

49. 
    Stable and scalable computation of state visitation probabilities in finite Markov chains

    Article • The Journal of Chemical Physics, June 2023, American Institute of Physics

    David Wales

50. 
    Analysing ill-conditioned Markov chains

    Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, May 2023, Royal Society Publishing

    David Wales

51. 
    Energy landscapes and heat capacity signatures for monomers and dimers of amyloid forming hexapeptides

    Article • May 2023, Cold Spring Harbor Laboratory Press

    David Wales

52. 
    Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity

    Article • May 2023, Cold Spring Harbor Laboratory Press

    David Wales

53. 
    Triplet-encoded prebiotic RNA aminoacylation

    Article • March 2023, Cold Spring Harbor Laboratory Press

    David Wales

54. 
    Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing

    Article • Journal of Chemical Theory and Computation, February 2023, American Chemical Society (ACS)

    David Wales

55. 
    Energy Landscapes for Proteins Described by the Unres Coarse-Grained Potential

    Article • January 2023, Elsevier

    David Wales

56. 
    Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity

    Article • QRB Discovery, January 2023, Cambridge University Press

    David Wales

57. 
    Dynamic Diastereomerism on Chiral Surfaces

    Article • The Journal of Physical Chemistry C, December 2022, American Chemical Society (ACS)

    David Wales

58. 
    Stochastic paths controlling speed and dissipation

    Article • Physical Review E, November 2022, American Physical Society (APS)

    David Wales

59. 
    Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data

    Article • Journal of Chemical Theory and Computation, November 2022, American Chemical Society (ACS)

    David Wales

60. 
    Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins

    Article • The Journal of Physical Chemistry, October 2022, American Chemical Society (ACS)

    David Wales

61. 
    Dynamical Signatures of Multifunnel Energy Landscapes

    Article • The Journal of Physical Chemistry Letters, July 2022, American Chemical Society (ACS)

    David Wales

62. 
    Author Correction: Nested sampling for physical scientists

    Article • Nature Reviews Methods Primers, June 2022, Springer Science + Business Media

    David Wales

63. 
    Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations

    Article • Journal of Chemical Theory and Computation, June 2022, American Chemical Society (ACS)

    David Wales

64. 
    Nested sampling for physical scientists

    Article • Nature Reviews Methods Primers, May 2022, Springer Science + Business Media

    David Wales

65. 
    On the capacity and superposition of minima in neural network loss function landscapes

    Article • Machine Learning Science and Technology, April 2022, Institute of Physics Publishing

    David Wales

66. 
    Energy Landscapes for Base-Flipping in a Model DNA Duplex

    Article • The Journal of Physical Chemistry, April 2022, American Chemical Society (ACS)

    David Wales

67. 
    Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials

    Article • The Journal of Physical Chemistry A, April 2022, American Chemical Society (ACS)

    David Wales

68. 
    Elucidating the solution structure of the K-means cost function using energy landscape theory

    Article • The Journal of Chemical Physics, February 2022, American Institute of Physics

    David Wales

69. 
    The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules

    Article • Frontiers in Molecular Biosciences, January 2022, Frontiers

    David Wales

70. 
    Characterising the area under the curve loss function landscape

    Article • Machine Learning Science and Technology, January 2022, Institute of Physics Publishing

    David Wales

71. 
    Design of self-assembling mesoscopic Goldberg polyhedra

    Article • Nanoscale Advances, January 2022, Royal Society of Chemistry

    David Wales

72. 
    Finite-size scaling and thermodynamics of model supercooled liquids: long-range concentration fluctuations and the role of attractive interactions

    Article • Soft Matter, January 2022, Royal Society of Chemistry

    David Wales

73. 
    Preface

    Article • January 2022, Elsevier

    David Wales

74. 
    The energy landscape perspective: cutting a Gordian knot

    Article • January 2022, Elsevier

    David Wales

75. 
    Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces

    Article • The Journal of Physical Chemistry C, December 2021, American Chemical Society (ACS)

    David Wales

76. 
    Energy landscapes for a modified repulsive Weeks–Chandler–Andersen potential

    Article • Journal of Physics Condensed Matter, November 2021, Institute of Physics Publishing

    David Wales

77. 
    Nearly reducible finite Markov chains: Theory and algorithms

    Article • The Journal of Chemical Physics, October 2021, American Institute of Physics

    David Wales

78. 
    Minimal Design Principles for Icosahedral Virus Capsids

    Article • ACS Nano, September 2021, American Chemical Society (ACS)

    David Wales

79. 
    Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability

    Article • Physical Review E, July 2021, American Physical Society (APS)

    David Wales

80. 
    Graph transformation and shortest paths algorithms for finite Markov chains

    Article • Physical Review E, June 2021, American Physical Society (APS)

    David Wales

81. 
    Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides

    Article • The Journal of Physical Chemistry, May 2021, American Chemical Society (ACS)

    David Wales

82. 
    Surface Chirality Influences Molecular Rotation upon Desorption

    Article • Physical Review Letters, April 2021, American Physical Society (APS)

    David Wales

83. 
    Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization

    Article • The Journal of Physical Chemistry A, April 2021, American Chemical Society (ACS)

    David Wales

84. 
    Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water

    Article • Journal of Chemical Information and Modeling, February 2021, American Chemical Society (ACS)

    David Wales

85. 
    The energy landscapes of bidisperse particle assemblies on a sphere

    Article • Soft Matter, January 2021, Royal Society of Chemistry

    David Wales

86. 
    Optimal dimensionality reduction of Markov chains using graph transformation

    Article • The Journal of Chemical Physics, December 2020, American Institute of Physics

    David Wales

87. 
    Energy Landscapes for Electronic Structure

    Article • Journal of Chemical Theory and Computation, December 2020, American Chemical Society (ACS)

    Hugh Burton, David Wales

88. 
    Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications

    Article • Journal of Chemical Theory and Computation, December 2020, American Chemical Society (ACS)

    David Wales

89. 
    Rare events and first passage time statistics from the energy landscape

    Article • The Journal of Chemical Physics, October 2020, American Institute of Physics

    David Wales

90. 
    Protein energy landscape exploration with structure-based models

    Article • Current Opinion in Structural Biology, October 2020, Elsevier

    David Wales

91. 
    Fragility and correlated dynamics in supercooled liquids

    Article • The Journal of Chemical Physics, September 2020, American Institute of Physics

    David Wales

92. 
    Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling

    Article • Frontiers in Chemistry, September 2020, Frontiers

    David Wales

93. 
    Why is the training of artificial neural networks so effective?

    Article • Proceedings of the National Academy of Sciences, August 2020, Proceedings of the National Academy of Sciences

    Philipp Verpoort, David Wales

94. 
    Improving double-ended transition state searches for soft-matter systems

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

95. 
    A well-behaved theoretical framework for ReaxFF reactive force fields

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

96. 
    Efficient and exact sampling of transition path ensembles on Markovian networks

    Article • The Journal of Chemical Physics, July 2020, American Institute of Physics

    David Wales

97. 
    Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers

    Article • The Journal of Physical Chemistry, April 2020, American Chemical Society (ACS)

    David Wales

98. 
    Perspective: new insights from loss function landscapes of neural networks

    Article • Machine Learning Science and Technology, April 2020, Institute of Physics Publishing

    David Wales

99. 
    Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism

    Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

    David Wales

100. 
     Defining, Calculating, and Converging Observables of a Kinetic Transition Network

     Article • Journal of Chemical Theory and Computation, March 2020, American Chemical Society (ACS)

     David Wales

101. 
     Perception and recollection of fire hazards in dwelling fires

     Article • Safety Science, February 2020, Elsevier

     David Wales

102. 
     Counterion‐Trapped‐Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization

     Article • ChemPhysChem, January 2020, Wiley

     David Wales

103. 
     A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptide

     Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

     David Wales

104. 
     Flip rearrangement in the water pentamer: Analysis of electronic structure

     Article • International Journal of Quantum Chemistry, December 2019, Wiley

     David Wales

105. 
     Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants

     Article • Journal of Chemical Theory and Computation, November 2019, American Chemical Society (ACS)

     David Wales

106. 
     Structural transitions in the RNA 7SK 5′ hairpin and their effect on HEXIM binding

     Article • Nucleic Acids Research, November 2019, Oxford University Press (OUP)

     David Wales

107. 
     Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields

     Article • The Journal of Physical Chemistry Letters, November 2019, American Chemical Society (ACS)

     David Wales

108. 
     Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

     Article • The Journal of Physical Chemistry Letters, November 2019, American Chemical Society (ACS)

     David Wales

109. 
     Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes

     Article • The Journal of Physical Chemistry Letters, October 2019, American Chemical Society (ACS)

     David Wales

110. 
     Identifying mechanistically distinct pathways in kinetic transition networks

     Article • The Journal of Chemical Physics, September 2019, American Institute of Physics

     David Wales

111. 
     Nested Basin-Sampling

     Article • Journal of Chemical Theory and Computation, September 2019, American Chemical Society (ACS)

     David Wales

112. 
     Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra

     Article • Journal of the American Chemical Society, September 2019, American Chemical Society (ACS)

     David Wales

113. 
     The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties is Length-Scale-Dependent

     Article • The Journal of Physical Chemistry Letters, August 2019, American Chemical Society (ACS)

     David Wales

114. 
     Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins

     Article • Journal of Chemical Information and Modeling, April 2019, American Chemical Society (ACS)

     David Wales

115. 
     Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling

     Article • The Journal of Chemical Physics, March 2019, American Institute of Physics

     David Wales

116. 
     Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems

     Article • Advanced Theory and Simulations, January 2019, Wiley

     David Wales

117. 
     Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential

     Article • Soft Matter, January 2019, Royal Society of Chemistry

     David Wales

118. 
     Path Integral Energy Landscapes for Water Clusters

     Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

     David Wales

119. 
     Energy Landscape for Fold-Switching in Regulatory Protein RfaH

     Article • Journal of Chemical Theory and Computation, December 2018, American Chemical Society (ACS)

     David Wales

120. 
     Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism

     Article • The Journal of Physical Chemistry, December 2018, American Chemical Society (ACS)

     David Wales

121. 
     Energy Landscape of the Designed Protein Top7

     Article • The Journal of Physical Chemistry, November 2018, American Chemical Society (ACS)

     David Wales

122. 
     Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide

     Article • The Journal of Physical Chemistry, November 2018, American Chemical Society (ACS)

     David Wales

123. 
     Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale

     Article • Nano Letters, October 2018, American Chemical Society (ACS)

     David Wales

124. 
     Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules

     Article • The Journal of Physical Chemistry Letters, October 2018, American Chemical Society (ACS)

     David Wales

125. 
     Analysis of the Ub to Ub-CR Transition in Ubiquitin

     Article • Biochemistry, September 2018, American Chemical Society (ACS)

     David Wales

126. 
     Effects of random pinning on the potential energy landscape of a supercooled liquid

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

     David Wales

127. 
     Proline provides site-specific flexibility for in vivo collagen

     Article • Scientific Reports, September 2018, Springer Science + Business Media

     David Wales

128. 
     Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics

     Article • The Journal of Physical Chemistry A, August 2018, American Chemical Society (ACS)

     David Wales

129. 
     Computational Studies of the Mechanical Stability for Single-Strand Break DNA

     Article • The Journal of Physical Chemistry, August 2018, American Chemical Society (ACS)

     David Wales

130. 
     Predicting Pathways between Distant Configurations for Biomolecules

     Article • Journal of Chemical Theory and Computation, July 2018, American Chemical Society (ACS)

     David Wales

131. 
     Exotic bilayer crystals in a strong magnetic field

     Article • Physical Review B, June 2018, American Physical Society (APS)

     David Wales

132. 
     Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat

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

     David Wales

133. 
     Evolved Minimal Frustration in Multifunctional Biomolecules

     Article • The Journal of Physical Chemistry, May 2018, American Chemical Society (ACS)

     David Wales

134. 
     Energy Landscapes of Mini-Dumbbell DNA Octanucleotides

     Article • Journal of Chemical Theory and Computation, May 2018, American Chemical Society (ACS)

     David Wales

135. 
     Loss surface of XOR artificial neural networks

     Article • Physical Review E, May 2018, American Physical Society (APS)

     David Wales

136. 
     From sticky-hard-sphere to Lennard-Jones-type clusters

     Article • Physical Review E, April 2018, American Physical Society (APS)

     David Wales

137. 
     Exploring Energy Landscapes

     Article • Annual Review of Physical Chemistry, April 2018, Annual Reviews

     David Wales

138. 
     Designing hierarchical molecular complexity: icosahedra of addressable icosahedra

     Article • Molecular Physics, March 2018, Taylor & Francis

     David Wales

139. 
     Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation

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

     David Wales

140. 
     Energy Landscapes for the Aggregation of Aβ17–42

     Article • Journal of the American Chemical Society, February 2018, American Chemical Society (ACS)

     David Wales

141. 
     Structure, thermodynamics, and rearrangement mechanisms in gold clusters—insights from the energy landscapes framework

     Article • Nanoscale, January 2018, Royal Society of Chemistry

     David Wales

142. 
     Energy Landscape and Pathways for Transitions between Watson–Crick and Hoogsteen Base Pairing in DNA

     Article • The Journal of Physical Chemistry Letters, December 2017, American Chemical Society (ACS)

     David Wales

143. 
     Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110}

     Article • The Journal of Physical Chemistry C, December 2017, American Chemical Society (ACS)

     David Wales

144. 
     Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates

     Article • The Journal of Physical Chemistry Letters, October 2017, American Chemical Society (ACS)

     David Wales

145. 
     Pathways for diffusion in the potential energy landscape of the network glass former SiO2

     Article • The Journal of Chemical Physics, October 2017, American Institute of Physics

     David Wales

146. 
     Exploiting sparsity in free energy basin-hopping

     Article • Chemical Physics Letters, October 2017, Elsevier

     David Wales

147. 
     Optimal Alignment of Structures for Finite and Periodic Systems

     Article • Journal of Chemical Theory and Computation, September 2017, American Chemical Society (ACS)

     David Wales

148. 
     Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host–Guest Complexes

     Article • Journal of the American Chemical Society, September 2017, American Chemical Society (ACS)

     David Wales

149. 
     Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: a cross-sectional machine learning approach

     Article • BMJ Open, September 2017, BMJ

     David Wales

150. 
     Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch

     Article • The Journal of Chemical Physics, August 2017, American Institute of Physics

     David Wales

151. 
     Machine learning landscapes and predictions for patient outcomes

     Article • Royal Society Open Science, July 2017, Royal Society Publishing

     David Wales

152. 
     Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field

     Article • The Journal of Physical Chemistry, March 2017, American Chemical Society (ACS)

     David Wales

153. 
     Decoding heat capacity features from the energy landscape

     Article • Physical Review E, March 2017, American Physical Society (APS)

     David Wales

154. 
     Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems

     Article • The Journal of Chemical Physics, March 2017, American Institute of Physics

     David Wales

155. 
     What Makes Telomeres Unique?

     Article • The Journal of Physical Chemistry, March 2017, American Chemical Society (ACS)

     David Wales

156. 
     Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations

     Article • Journal of Chemical Theory and Computation, February 2017, American Chemical Society (ACS)

     David Wales

157. 
     Atomic clusters with addressable complexity

     Article • The Journal of Chemical Physics, February 2017, American Institute of Physics

     David Wales

158. 
     A stress tensor eigenvector projection space for the (H2O)5 potential energy surface

     Article • Chemical Physics Letters, January 2017, Elsevier

     David Wales

159. 
     Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     David Wales

160. 
     Energy landscapes and dynamics of glycine on Cu(110)

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     David Wales

161. 
     Energy landscapes for machine learning

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     David Wales

162. 
     Exploring biomolecular energy landscapes

     Article • Chemical Communications, January 2017, Royal Society of Chemistry

     David Wales

163. 
     Machine learning prediction for classification of outcomes in local minimisation

     Article • Chemical Physics Letters, January 2017, Elsevier

     David Wales

164. 
     Probing helical transitions in a DNA duplex

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     David Wales

165. 
     Properties of kinetic transition networks for atomic clusters and glassy solids

     Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

     David Wales

166. 
     GPU-Accelerated Exploration of Biomolecular Energy Landscapes

     Article • Journal of Chemical Theory and Computation, November 2016, American Chemical Society (ACS)

     David Wales

167. 
     Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes

     Article • Journal of Chemical Theory and Computation, November 2016, American Chemical Society (ACS)

     David Wales

168. 
     Potential energy landscapes of tetragonal pyramid molecules

     Article • Chemical Physics Letters, November 2016, Elsevier

     Professor Hirofumi Sato, David Wales

169. 
     QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface

     Article • Journal of Computational Chemistry, October 2016, Wiley

     David Wales

170. 
     Prediction of Sepsis in the Intensive Care Unit With Minimal Electronic Health Record Data: A Machine Learning Approach

     Article • JMIR Medical Informatics, September 2016, JMIR Publications Inc.

     David Wales

171. 
     Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2

     Article • The Journal of Physical Chemistry C, August 2016, American Chemical Society (ACS)

     David Wales

172. 
     Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl

     Article • The Journal of Chemical Physics, July 2016, American Institute of Physics

     David Wales

173. 
     Kinetic Transition Networks for the Thomson Problem and Smale’s Seventh Problem

     Article • Physical Review Letters, July 2016, American Physical Society (APS)

     David Wales

174. 
     Energy landscapes for a machine-learning prediction of patient discharge

     Article • Physical Review E, June 2016, American Physical Society (APS)

     David Wales

175. 
     Conformational Energy Landscape of the Ritonavir Molecule

     Article • The Journal of Physical Chemistry, May 2016, American Chemical Society (ACS)

     David Wales

176. 
     Energy landscapes for a machine learning application to series data

     Article • The Journal of Chemical Physics, March 2016, American Institute of Physics

     David Wales

177. 
     Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism

     Article • Science, March 2016, American Association for the Advancement of Science

     David Wales

178. 
     Energy landscapes and persistent minima

     Article • The Journal of Chemical Physics, February 2016, American Institute of Physics

     David Wales

179. 
     Grand and Semigrand Canonical Basin-Hopping

     Article • Journal of Chemical Theory and Computation, January 2016, American Chemical Society (ACS)

     David Wales

180. 
     Rate constants, timescales, and free energy barriers

     Article • Journal of Non-Equilibrium Thermodynamics, January 2016, De Gruyter

     David Wales, professor Bjarne Andresen, Christian Schön

181. 
     Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters

     Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

     David Wales

182. 
     Dynamical properties of two- and three-dimensional colloidal clusters of six particles

     Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

     David Wales

183. 
     Energetically favoured defects in dense packings of particles on spherical surfaces

     Article • Soft Matter, January 2016, Royal Society of Chemistry

     David Wales

184. 
     Impurity effects on solid–solid transitions in atomic clusters

     Article • Nanoscale, January 2016, Royal Society of Chemistry

     David Wales

185. 
     Energy landscapes of a hairpin peptide including NMR chemical shift restraints

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

     David Wales

186. 
     Energy landscapes of planar colloidal clusters

     Article • Nanoscale, January 2014, Royal Society of Chemistry

     David Wales

187. 
     energy landscapes review

     Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, May 2012, Royal Society Publishing

     David Wales

188. 
     Mode-Specific Chemisorption of CH4 on Pt{110}-(1 × 2) Explored by First-Principles Molecular Dynamics

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

     David Wales

189. 
     Physical properties of small water clusters in low and moderate electric fields

     Article • The Journal of Chemical Physics, September 2011, American Institute of Physics

     David Wales

190. 
     Modelling proteins: Conformational sampling and reconstruction of folding kinetics

     Article • Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics, August 2011, Elsevier

     David Wales

191. 
     Self-assembly of anisotropic particles

     Article • Soft Matter, January 2011, Royal Society of Chemistry

     David Wales

192. 
     Chapter 3. Self-Assembly of Nanoclusters: An Energy Landscape Perspective

     Article • January 2011, Royal Society of Chemistry

     David Wales

193. 
     Virulence-Associated Substitution D222G in the Hemagglutinin of 2009 Pandemic Influenza A(H1N1) Virus Affects Receptor Binding

     Article • Journal of Virology, September 2010, ASM Journals

     David Wales

194. 
     Transmembrane Structures for Alzheimer’s Aβ1−42 Oligomers

     Article • Journal of the American Chemical Society, September 2010, American Chemical Society (ACS)

     David Wales

195. 
     Energy Landscapes of Clusters Bound by Short‐Ranged Potentials

     Article • ChemPhysChem, August 2010, Wiley

     David Wales

196. 
     The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein

     Article • PLoS Computational Biology, July 2010, PLOS

     David Wales

197. 
     Modelling the internal structure of nascent soot particles

     Article • Combustion and Flame, May 2010, Elsevier

     David Wales

198. 
     Hydrogen on graphene under stress: Molecular dissociation and gap opening

     Article • Physical Review B, February 2010, American Physical Society (APS)

     David Wales

199. 
     Energy landscapes: some new horizons

     Article • Current Opinion in Structural Biology, February 2010, Elsevier

     David Wales

200. 
     Interpolation schemes for peptide rearrangements

     Article • The Journal of Chemical Physics, February 2010, American Institute of Physics

     David Wales

201. 
     Symmetrization of the AMBER and CHARMM force fields

     Article • Journal of Computational Chemistry, January 2010, Wiley

     David Wales

202. 
     Emergent Complexity from Simple Anisotropic Building Blocks: Shells, Tubes, and Spirals

     Article • ACS Nano, January 2010, American Chemical Society (ACS)

     David Wales

203. 
     Rational design of helical architectures

     Article • Proceedings of the National Academy of Sciences, December 2009, Proceedings of the National Academy of Sciences

     David Wales

204. 
     Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory

     Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, December 2009, Taylor & Francis

     David Wales

205. 
     Stepwise melting of a model glass former under confinement

     Article • The Journal of Chemical Physics, October 2009, American Institute of Physics

     David Wales

206. 
     Mechanisms for H2 Reduction on the PdO{101} Surface and the Pd{100}-(√5 × √5)R27°-O Surface Oxide

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

     David Wales

207. 
     Theory of NHx ± H Reactions on Fe{211}

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

     David Wales

208. 
     Defect motifs for spherical topologies

     Article • Physical Review B, June 2009, American Physical Society (APS)

     David Wales

209. 
     Calculating rate constants and committor probabilities for transition networks by graph transformation

     Article • The Journal of Chemical Physics, May 2009, American Institute of Physics

     David Wales

210. 
     Connectivity in the potential energy landscape for binary Lennard-Jones systems

     Article • The Journal of Chemical Physics, May 2009, American Institute of Physics

     David Wales

211. 
     Computer Simulations of Peptides from the p53 DNA Binding Domain

     Article • Journal of Chemical Theory and Computation, April 2009, American Chemical Society (ACS)

     David Wales

212. 
     Refined kinetic transition networks for the GB1 hairpin peptide

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

     David Wales

213. 
     Simulations of rigid bodies in an angle-axis framework

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

     David Wales

214. 
     Energy landscapes for shells assembled from pentagonal and hexagonal pyramids

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

     David Wales

215. 
     Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials

     Article • The Journal of Physical Chemistry C, December 2008, American Chemical Society (ACS)

     David Wales

216. 
     Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide

     Article • Chemical Physics Letters, December 2008, Elsevier

     David Wales

217. 
     Energy landscapes for diffusion: Analysis of cage-breaking processes

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

     David Wales

218. 
     Characterizing the First Steps of Amyloid Formation for the ccβ Peptide

     Article • The Journal of Physical Chemistry, August 2008, American Chemical Society (ACS)

     Professor Michele Vendruscolo, David Wales

219. 
     Folding Pathways and Rates for the Three-Stranded β-Sheet Peptide Beta3s using Discrete Path Sampling

     Article • The Journal of Physical Chemistry, June 2008, American Chemical Society (ACS)

     David Wales

220. 
     Protein structure prediction using basin-hopping

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

     David Wales

221. 
     Structural trends in clusters of quadrupolar spheres

     Article • Molecular Physics, June 2008, Taylor & Francis

     David Wales

222. 
     Energy landscape of a model discotic liquid crystal

     Article • Physical Review E, May 2008, American Physical Society (APS)

     David Wales

223. 
     Comment on “Critical analysis of negative heat capacities in nanoclusters” by Michaelian K. and Santamaría-Holek I.

     Article • EPL (Europhysics Letters), May 2008, Institute of Physics Publishing

     Jonathan Doye, David Wales

224. 
     Relaxation of caloric curves on complex potential energy surfaces

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

     David Wales

225. 
     Tilted and Helical Columnar Phases for an Axially Symmetric Discoidal System

     Article • Physical Review Letters, March 2008, American Physical Society (APS)

     David Wales

226. 
     Implicit Solvent Models and the Energy Landscape for Aggregation of the Amyloidogenic KFFE Peptide

     Article • Journal of Chemical Theory and Computation, March 2008, American Chemical Society (ACS)

     David Wales

227. 
     Pathways for Conformational Change in Nitrogen Regulatory Protein C from Discrete Path Sampling

     Article • The Journal of Physical Chemistry, February 2008, American Chemical Society (ACS)

     David Wales

228. 
     Geometry optimization for peptides and proteins: Comparison of Cartesian and internal coordinates

     Article • The Journal of Chemical Physics, December 2007, American Institute of Physics

     David Wales

229. 
     Thermodynamics and Kinetics of Aggregation for the GNNQQNY Peptide

     Article • Journal of the American Chemical Society, December 2007, American Chemical Society (ACS)

     David Wales

230. 
     Comparison of double-ended transition state search methods

     Article • The Journal of Chemical Physics, October 2007, American Institute of Physics

     David Wales

231. 
     Helix Self-Assembly from Anisotropic Molecules

     Article • Physical Review Letters, August 2007, American Physical Society (APS)

     David Wales

232. 
     Equilibrium density of states and thermodynamic properties of a model glass former

     Article • The Journal of Chemical Physics, July 2007, American Institute of Physics

     David Wales

233. 
     Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour

     Article • Zeitschrift für Physik D, May 2007, Springer Science + Business Media

     Jonathan Doye, David Wales

234. 
     Energy landscapes for water clusters in a uniform electric field

     Article • The Journal of Chemical Physics, February 2007, American Institute of Physics

     David Wales

235. 
     Theory of C2Hx species on Pt{110} (1×2): Reaction pathways for dehydrogenation

     Article • The Journal of Chemical Physics, January 2007, American Institute of Physics

     David Wales

236. 
     Structure and dynamics of spherical crystals characterized for the Thomson problem

     Article • Physical Review B, December 2006, American Physical Society (APS)

     David Wales

237. 
     Thermodynamics of water octamer in a uniform electric field

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

     David Wales

238. 
     Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures

     Article • Physical Review B, October 2006, American Physical Society (APS)

     David Wales

239. 
     Potential Energy and Free Energy Landscapes

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

     David Wales

240. 
     Graph transformation method for calculating waiting times in Markov chains

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

     David Wales

241. 
     Global Potential Energy Minima of C60(H2O)n Clusters

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

     David Wales

242. 
     Kinetic analysis of discrete path sampling stationary point databases

     Article • Molecular Physics, May 2006, Taylor & Francis

     David Wales

243. 
     Theory of C2Hx Species on Pt{110}(1 × 2):  Structure, Stability, and Thermal Chemistry

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

     David Wales

244. 
     Super-Arrhenius Diffusion in an Undercooled Binary Lennard-Jones Liquid Results from a Quantifiable Correlation Effect

     Article • Physical Review Letters, February 2006, American Physical Society (APS)

     David Wales

245. 
     Equilibrium thermodynamics from basin-sampling

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

     David Wales

246. 
     Energy landscapes: calculating pathways and rates

     Article • International Reviews in Physical Chemistry, January 2006, Taylor & Francis

     David Wales

247. 
     Global optimization and folding pathways of selected α-helical proteins

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

     David Wales

248. 
     Novel Structural Motifs in Clusters of Dipolar Spheres:  Knots, Links, and Coils

     Article • The Journal of Physical Chemistry, November 2005, American Chemical Society (ACS)

     David Wales

249. 
     Energy landscapes and properties of biomolecules

     Article • Physical Biology, November 2005, Institute of Physics Publishing

     David Wales

250. 
     Global minima for water clusters (H2O) , n⩽ 21, described by a five-site empirical potential

     Article • Chemical Physics Letters, November 2005, Elsevier

     David Wales

251. 
     Diagnosing broken ergodicity using an energy fluctuation metric

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

     David Wales

252. 
     Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization

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

     David Wales

253. 
     Pathways for dissociative ethane chemisorption on Pt{1 1 0} (1 × 2) using density functional theory

     Article • Chemical Physics Letters, September 2005, Elsevier

     David Wales

254. 
     Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters

     Article • Physical Review E, August 2005, American Physical Society (APS)

     David Wales

255. 
     Global minima and energetics of Li+(H2O) and Ca2+(H2O) clusters for n⩽ 20

     Article • Chemical Physics Letters, August 2005, Elsevier

     David Wales

256. 
     An ab initio study of tunneling splittings in the water trimer

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

     David Wales

257. 
     EXPLORING THE ENERGY LANDSCAPE

     Article • International Journal of Modern Physics B, July 2005, World Scientific Pub Co Pte Lt

     David Wales

258. 
     Global minima of (C60) Ca2+, (C60) F− and (C60) I− clusters

     Article • Chemical Physics Letters, July 2005, Elsevier

     David Wales

259. 
     Finding pathways between distant local minima

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

     David Wales

260. 
     Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1×2) [Phys. Rev. B71, 113410 (2005)]

     Article • Physical Review B, May 2005, American Physical Society (APS)

     David Wales

261. 
     Protonated water clusters described by an empirical valence bond potential

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

     David Wales

262. 
     Pathways for dissociative methane chemisorption onPt{110}<...

     Article • Physical Review B, March 2005, American Physical Society (APS)

     David Wales

263. 
     Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules

     Article • The Journal of Physical Chemistry A, February 2005, American Chemical Society (ACS)

     David Wales

264. 
     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, David Wales

265. 
     Symmetry and density functionals

     Article • Molecular Physics, January 2005, Taylor & Francis

     David Wales

266. 
     Energy Landscapes, Self‐Assembly and Viruses

     Article • Computational and Mathematical Methods in Medicine, January 2005, Wiley

     David Wales

267. 
     Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl−) and (C60)nYCl (Y=Li,Na,K) clusters for n⩽13

     Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

     David Wales

268. 
     Archetypal energy landscapes: Dynamical diagnosis

     Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

     David Wales

269. 
     The energy landscape as a unifying theme in molecular science

     Article • Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences, December 2004, Royal Society Publishing

     David Wales

270. 
     Effect of salt bridges on the energy landscape of a model protein

     Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

     David Wales

271. 
     Analysis of cooperativity and localization for atomic rearrangements

     Article • The Journal of Chemical Physics, October 2004, American Institute of Physics

     David Wales

272. 
     Folding of the GB1 hairpin peptide from discrete path sampling

     Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

     David Wales

273. 
     New results for phase transitions from catastrophe theory

     Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

     David Wales

274. 
     Some further applications of discrete path sampling to cluster isomerization

     Article • Molecular Physics, May 2004, Taylor & Francis

     David Wales

275. 
     Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former

     Article • The Journal of Chemical Physics, May 2004, American Institute of Physics

     David Wales

276. 
     Supercooled Lennard-Jones liquids and glasses: a kinetic Monte Carlo approach

     Article • Journal of Non-Crystalline Solids, May 2004, Elsevier

     David Wales

277. 
     Erratum: A doubly nudged elastic band method for finding transition states [J. Chem. Phys. 120, 2082 (2004)]

     Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

     David Wales

278. 
     An ab initio study of tunneling splittings in the water dimer

     Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

     David Wales

279. 
     A doubly nudged elastic band method for finding transition states

     Article • The Journal of Chemical Physics, February 2004, American Institute of Physics

     David Wales

280. 
     A Coarse-Graining of Energy Landscape of Proteins — structural stability of the most stable states

     Article • January 2004, American Institute of Physics

     David Wales

281. 
     The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics

     Article • The Journal of Chemical Physics, January 2004, American Institute of Physics

     David Wales

282. 
     Stationary points and dynamics in high-dimensional systems

     Article • The Journal of Chemical Physics, December 2003, American Institute of Physics

     Jonathan Doye, David Wales

283. 
     The free energy landscape and dynamics of met-enkephalin

     Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

     David Wales

284. 
     Density effects in a bulk binary Lennard-Jones system

     Article • Physical Review B, October 2003, American Physical Society (APS)

     David Wales

285. 
     Global minima for rare gas clusters containing one alkali metal ion

     Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

     David Wales

286. 
     Ab initio study of rearrangements between C60 fullerenes

     Article • Chemical Physics Letters, June 2003, Elsevier

     David Wales

287. 
     Correlated ab Initio Study of Nucleic Acid Bases and Their Tautomers in the Gas Phase, in a Microhydrated Environment and in Aqueous Solution. Guanine:  Surprising Stabilization of Rare Tautomers in Aqueous Solution

     Article • Journal of the American Chemical Society, June 2003, American Chemical Society (ACS)

     David Wales

288. 
     Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra

     Article • The Journal of Chemical Physics, May 2003, American Institute of Physics

     David Wales

289. 
     Comment on “Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids” [J. Chem. Phys. 116, 10297 (2002)]

     Article • The Journal of Chemical Physics, March 2003, American Institute of Physics

     Jonathan Doye, Dr Antonio Scala, David Wales

290. 
     Energy landscapes of model glasses. II. Results for constant pressure

     Article • The Journal of Chemical Physics, March 2003, American Institute of Physics

     David Wales

291. 
     Free energy landscapes of model peptides and proteins

     Article • The Journal of Chemical Physics, February 2003, American Institute of Physics

     David Wales

292. 
     The favored cluster structures of model glass formers

     Article • The Journal of Chemical Physics, February 2003, American Institute of Physics

     Jonathan Doye, David Wales

293. 
     Exploring Energy Landscapes with Monte Carlo Methods

     Article • January 2003, American Institute of Physics

     David Wales

294. 
     The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide

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

     David Wales

295. 
     Bifurcation tunneling dynamics in the water trimer

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

     David Wales

296. 
     Equilibrium properties of clusters in the harmonic superposition approximation

     Article • Chemical Physics Letters, November 2002, Elsevier

     Jonathan Doye, David Wales

297. 
     Discrete path sampling

     Article • Molecular Physics, October 2002, Taylor & Francis

     David Wales

298. 
     Theoretical study of rearrangements in water dimer and trimer

     Article • Molecular Physics, September 2002, Taylor & Francis

     David Wales

299. 
     Energy landscapes of model polyalanines

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

     David Wales

300. 
     Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters

     Article • Computer Physics Communications, May 2002, Elsevier

     David Wales

301. 
     Multireference perturbation study of ClF4+

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

     David Wales

302. 
     Saddle points and dynamics of Lennard-Jones clusters, solids, and supercooled liquids

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

     Jonathan Doye, David Wales

303. 
     Collapse of Lennard-Jones homopolymers: Size effects and energy landscapes

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

     Jonathan Doye, David Wales

304. 
     Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution : Part 1. Cytosine

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

     David Wales

305. 
     Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation

     Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

     Jonathan Doye, David Wales

306. 
     Modeling the structure of clusters ofC60molecules

     Article • November 2001, American Physical Society (APS)

     Jonathan Doye, David Wales

307. 
     Crystals of binary Lennard-Jones solids

     Article • Physical Review B, October 2001, American Physical Society (APS)

     David Wales

308. 
     A Microscopic Basis for the Global Appearance of Energy Landscapes

     Article • Science, September 2001, American Association for the Advancement of Science

     David Wales

309. 
     Comment on “Effect of Potential Energy Distribution on the Melting of Clusters”

     Article • Physical Review Letters, August 2001, American Physical Society (APS)

     Jonathan Doye, David Wales

310. 
     Taking a Walk on a Landscape

     Article • Science, July 2001, American Association for the Advancement of Science

     David Wales

311. 
     Energy landscapes of some model glass formers

     Article • Physical Review B, June 2001, American Physical Society (APS)

     David Wales

312. 
     Polytetrahedral Clusters

     Article • Physical Review Letters, June 2001, American Physical Society (APS)

     Jonathan Doye, David Wales

313. 
     Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory.

     Article • Chemical Physics Letters, June 2001, Elsevier

     David Wales

314. 
     Dynamics and thermodynamics of supercooled liquids and glasses from a model energy landscape

     Article • May 2001, American Physical Society (APS)

     Jonathan Doye, David Wales

315. 
     Quantum partition functions from classical distributions: Application to rare-gas clusters

     Article • The Journal of Chemical Physics, May 2001, American Institute of Physics

     David Wales

316. 
     Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)8NHMe

     Article • The Journal of Chemical Physics, April 2001, American Institute of Physics

     David Wales

317. 
     Global optimization and the energy landscapes of Dzugutov clusters

     Article • Faraday Discussions, January 2001, Royal Society of Chemistry

     Jonathan Doye, David Wales

318. 
     Potential energy surfaces and coordinate dependence

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

     David Wales

319. 
     Global minima of protonated water clusters

     Article • Chemical Physics Letters, July 2000, Elsevier

     David Wales

320. 
     Molecule-doped rare gas clusters: structure and stability of ArnNO(X2Π1/2/3/2),n≤ 25, from newab initiopotential energy surfaces of ArNO

     Article • Molecular Physics, February 2000, Taylor & Francis

     David Wales

321. 
     Energy Landscapes: From Clusters to Biomolecules

     Article • January 2000, Wiley

     Jonathan Doye, David Wales

322. 
     The dynamics of structural transitions in sodium chloride clusters

     Article • The Journal of Chemical Physics, December 1999, American Institute of Physics

     Jonathan Doye, David Wales

323. 
     Evolution of the potential energy surface with size for Lennard-Jones clusters

     Article • The Journal of Chemical Physics, November 1999, American Institute of Physics

     Jonathan Doye, David Wales

324. 
     Rearrangements and tunneling splittings of protonated water trimer

     Article • The Journal of Chemical Physics, November 1999, American Institute of Physics

     David Wales

325. 
     Energy landscape of a model protein

     Article • The Journal of Chemical Physics, October 1999, American Institute of Physics

     David Wales

326. 
     Structural relaxation in atomic clusters: Master equation dynamics

     Article • October 1999, American Physical Society (APS)

     Jonathan Doye, David Wales

327. 
     Global Optimization of Clusters, Crystals, and Biomolecules

     Article • Science, August 1999, American Association for the Advancement of Science

     David Wales

328. 
     Rearrangements and tunneling splittings of protonated water dimer

     Article • The Journal of Chemical Physics, June 1999, American Institute of Physics

     David Wales

329. 
     Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar*n(3 ≤n≤ 25)

     Article • Molecular Physics, May 1999, Taylor & Francis

     David Wales

330. 
     The double-funnel energy landscape of the 38-atom Lennard-Jones cluster

     Article • The Journal of Chemical Physics, April 1999, American Institute of Physics

     Jonathan Doye, David Wales

331. 
     Defect migration in crystalline silicon

     Article • Physical Review B, February 1999, American Physical Society (APS)

     David Wales

332. 
     Structural transitions and global minima of sodium chloride clusters

     Article • January 1999, American Physical Society (APS)

     Jonathan Doye, David Wales

333. 
     Structural relaxation in Morse clusters: Energy landscapes

     Article • The Journal of Chemical Physics, January 1999, American Institute of Physics

     Jonathan Doye, David Wales

334. 
     Thermodynamics and the global optimization of Lennard-Jones clusters

     Article • The Journal of Chemical Physics, November 1998, American Institute of Physics

     Jonathan Doye, David Wales

335. 
     Relaxation dynamics of C60

     Article • The Journal of Chemical Physics, October 1998, American Institute of Physics

     David Wales

336. 
     Archetypal energy landscapes

     Article • Nature, August 1998, Springer Science + Business Media

     David Wales

337. 
     Infrared spectra of argon clusters

     Article • Molecular Physics, July 1998, Taylor & Francis

     David Wales

338. 
     Influence of the atom–atom interaction anisotropy on the structure and stability of Ar Cl2 clusters

     Article • Chemical Physics Letters, June 1998, Elsevier

     David Wales

339. 
     Global minima of water clusters (H2O) , n≤21, described by an empirical potential

     Article • Chemical Physics Letters, April 1998, Elsevier

     David Wales

340. 
     Structure and properties of Nen+;clusters from a diatomics-in-molecules approach

     Article • Molecular Physics, March 1998, Taylor & Francis

     David Wales

341. 
     Symmetry, near-symmetry and energetics

     Article • Chemical Physics Letters, March 1998, Elsevier

     David Wales

342. 
     Thermodynamics of Global Optimization

     Article • Physical Review Letters, February 1998, American Physical Society (APS)

     Jonathan Doye, David Wales

343. 
     Global minima for transition metal clusters described by Sutton–Chen potentials

     Article • New Journal of Chemistry, January 1998, Royal Society of Chemistry

     Jonathan Doye, David Wales

344. 
     Isomerization dynamics and ergodicity in Ar7

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

     David Wales

345. 
     Reactions of size-selected positively charged nickel clusters with carbon monoxide in molecular beams

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

     David Wales

346. 
     Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms

     Article • The Journal of Physical Chemistry A, July 1997, American Chemical Society (ACS)

     Jonathan Doye, David Wales

347. 
     Effects of three-body (Axilrod-Teller) forces on the classical and quantum behavior of rare-gas trimers

     Article • Physical Review E, July 1997, American Physical Society (APS)

     David Wales

348. 
     Structural predictions for (C60) clusters with an all-atom potential

     Article • Chemical Physics Letters, May 1997, Elsevier

     Jonathan Doye, David Wales

349. 
     Theoretical study of the water tetramer

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

     David Wales

350. 
     Comment on “Relaxation of collective excitations in LJ-13 cluster” [J. Chem. Phys. 105, 3679 (1996)]

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

     Jonathan Doye, David Wales

351. 
     Thermally-induced surface reconstructions of Mackay icosahedra

     Article • Zeitschrift für Physik D, March 1997, Springer Science + Business Media

     Jonathan Doye, David Wales

352. 
     Surveying a potential energy surface by eigenvector-following

     Article • Zeitschrift für Physik D, March 1997, Springer Science + Business Media

     Jonathan Doye, David Wales

353. 
     Comparison of reaction pathways calculated by different algorithms for disilane and water trimer

     Article • Zeitschrift für Physik D, March 1997, Springer Science + Business Media

     David Wales

354. 
     Fluctuation, relaxation and rearrangement dynamics of a model (H2O)20 cluster: Non-statistical dynamical behavior

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

     David Wales

355. 
     Gradient Line Reaction Paths for Hindered Internal Rotation in H2BNH2and Inversion in PF3

     Article • The Journal of Physical Chemistry A, February 1997, American Chemical Society (ACS)

     David Wales

356. 
     Structure, dynamics, and thermodynamics of benzene-Arn clusters (1⩽n⩽8 and n=19)

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

     David Wales

357. 
     Structural consequences of the range of the interatomic potential A menagerie of clusters

     Article • Journal of the Chemical Society Faraday Transactions, January 1997, Royal Society of Chemistry

     Jonathan Doye, David Wales

358. 
     Rearrangements of bulk face-centred-cubic nickel modelled by a Sutton[ndash ]Chen potential

     Article • Faraday Discussions, January 1997, Royal Society of Chemistry

     David Wales

359. 
     The effect of the range of the potential on the structure and stability of simple liquids: from clusters to bulk, from sodium to

     Article • Journal of Physics B Atomic Molecular and Optical Physics, November 1996, Institute of Physics Publishing

     Jonathan Doye, David Wales

360. 
     On potential energy surfaces and relaxation to the global minimum

     Article • The Journal of Chemical Physics, November 1996, American Institute of Physics

     Jonathan Doye, David Wales

361. 
     The structure of (C60) clusters

     Article • Chemical Physics Letters, November 1996, Elsevier

     Jonathan Doye, David Wales

362. 
     Theoretical study of the water pentamer

     Article • The Journal of Chemical Physics, October 1996, American Institute of Physics

     David Wales

363. 
     Structure, rearrangements and evaporation of rotating atomic clusters

     Article • Molecular Physics, October 1996, Taylor & Francis

     David Wales

364. 
     Structure, rearrangements and evaporation of rotating atomic clusters

     Article • Molecular Physics, October 1996, Taylor & Francis

     David Wales

365. 
     Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane

     Article • Chemical Physics Letters, August 1996, Elsevier

     David Wales

366. 
     From Topographies to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters

     Article • Science, February 1996, American Association for the Advancement of Science

     David Wales

367. 
     Structure, Dynamics, and Thermodynamics of Clusters: Tales from Topographic Potential Surfaces

     Article • Science, February 1996, American Association for the Advancement of Science

     David Wales

368. 
     The Structure and Stability of Atomic Liquids: From Clusters to Bulk

     Article • Science, January 1996, American Association for the Advancement of Science

     Jonathan Doye, David Wales

369. 
     Theoretical Predictions of Structure and Thermodynamics in the Large Cluster Regime

     Article • January 1996, Springer Science + Business Media

     Jonathan Doye, David Wales

370. 
     What can calculations employing empirical potentials teach us about bare transition-metal clusters?

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

     Jonathan Doye, David Wales

371. 
     Rearrangements of the water trimer

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

     David Wales

372. 
     Changes of Morphology and Capping of Model Transition Metal Clusters

     Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

     David Wales

373. 
     Magic numbers and growth sequences of small face-centred-cubic and decahedral clusters

     Article • Chemical Physics Letters, December 1995, Elsevier

     Jonathan Doye, David Wales

374. 
     Magic numbers and growth sequences of small face-centered-cubic and decahedral clusters

     Article • Chemical Physics Letters, December 1995, Elsevier

     Jonathan Doye, David Wales

375. 
     The effect of the range of the potential on the structures of clusters

     Article • The Journal of Chemical Physics, September 1995, American Institute of Physics

     Jonathan Doye, David Wales

376. 
     Coexistence and phase separation in clusters: From the small to the not-so-small regime

     Article • The Journal of Chemical Physics, August 1995, American Institute of Physics

     Jonathan Doye, David Wales

377. 
     Gradient paths of the reactions of electrophilic addition of HF to ethylene and 1,2 H-shift in H2PN

     Article • Journal of Structural Chemistry, July 1995, Springer Science + Business Media

     David Wales

378. 
     An order parameter approach to coexistence in atomic clusters

     Article • The Journal of Chemical Physics, June 1995, American Institute of Physics

     Jonathan Doye, David Wales

379. 
     Calculation of thermodynamic properties of small Lennard-Jones clusters incorporating anharmonicity

     Article • The Journal of Chemical Physics, June 1995, American Institute of Physics

     Jonathan Doye, David Wales

380. 
     Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles

     Article • Chemical Physics Letters, June 1995, Elsevier

     Professor Paul Popelier, David Wales

381. 
     Empirical Correlations between Thermodynamic Properties and Intermolecular Forces

     Article • Journal of the American Chemical Society, May 1995, American Chemical Society (ACS)

     David Wales

382. 
     Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles

     Article • The Journal of Chemical Physics, April 1995, American Institute of Physics

     Professor Paul Popelier, David Wales

383. 
     Reaction path zero-point energy from diffusion Monte Carlo calculations

     Article • The Journal of Chemical Physics, January 1995, American Institute of Physics

     David Wales

384. 
     Coexistence in Finite Systems

     Article • Physical Review Letters, November 1994, American Physical Society (APS)

     David Wales

385. 
     Rearrangements in model face-centered-cubic solids

     Article • Physical Review B, November 1994, American Physical Society (APS)

     David Wales

386. 
     Rearrangements of 55-atom Lennard-Jones and (C60)55 clusters

     Article • The Journal of Chemical Physics, September 1994, American Institute of Physics

     David Wales

387. 
     Gradient Line Reaction Path for an SN2 Reaction at Neutral Nitrogen

     Article • The Journal of Physical Chemistry, August 1994, American Chemical Society (ACS)

     David Wales

388. 
     Free energy barriers to melting in atomic clusters

     Article • The Journal of Chemical Physics, July 1994, American Institute of Physics

     Professor Ruth M Lynden-Bell, David Wales

389. 
     Electronic structure of small silicon clusters

     Article • Physical Review A, March 1994, American Physical Society (APS)

     David Wales

390. 
     Gradient line reaction path of HF addition to ethylene

     Article • Chemical Physics Letters, February 1994, Elsevier

     David Wales

391. 
     Transition vector symmetry and the internal pseudo-rotation and inversion paths of CIF4 +

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

     David Wales

392. 
     Clusters of C60 molecules

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

     David Wales

393. 
     Gradient-line reaction paths for 1,2, H shift reactions in phosphinonitrene and formaldehyde, and H2 elimination from formaldehyde

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

     David Wales

394. 
     Topography of potential-energy surfaces for Van der Waals complexes

     Article • Faraday Discussions, January 1994, Royal Society of Chemistry

     Professor Paul Popelier, David Wales

395. 
     Ab initio calculation of molecular structure by expansion of the electron density

     Article • Chemical Physics Letters, January 1994, Elsevier

     David Wales

396. 
     Some estimates of tunneling splittings in small clusters

     Article • Journal of the American Chemical Society, December 1993, American Chemical Society (ACS)

     David Wales

397. 
     Theoretical study of water trimer

     Article • Journal of the American Chemical Society, December 1993, American Chemical Society (ACS)

     David Wales

398. 
     Rearrangements of model (H2O)8 and (H2O)20 clusters

     Article • The Journal of Chemical Physics, May 1993, American Institute of Physics

     David Wales

399. 
     Structure, dynamics, and thermodynamics of model (H2O)8 and (H2O)20 clusters

     Article • The Journal of Chemical Physics, May 1993, American Institute of Physics

     David Wales

400. 
     Structure and dynamics of model metal clusters

     Article • The Journal of Chemical Physics, April 1993, American Institute of Physics

     David Wales

401. 
     Structure and dynamics of model Ag and Pt clusters

     Article • Zeitschrift für Physik D, March 1993, Springer Science + Business Media

     David Wales

402. 
     Structure, dynamics and thermodynamics of small particles and inorganic clusters

     Article • Zeitschrift für Physik D, March 1993, Springer Science + Business Media

     David Wales

403. 
     Rearrangement mechanisms of B12H122- and C2B10H12

     Article • Journal of the American Chemical Society, February 1993, American Chemical Society (ACS)

     David Wales

404. 
     Locating stationary points for clusters in cartesian coordinates

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

     David Wales

405. 
     Structure and rearrangements of small trapped-ion clusters

     Article • Physical Review A, January 1993, American Physical Society (APS)

     David Wales

406. 
     Coexistence in small inert gas clusters

     Article • Molecular Physics, January 1993, Taylor & Francis

     David Wales

407. 
     Some further restrictions on the geometries of transition states

     Article • Chemical Physics Letters, October 1992, Elsevier

     David Wales

408. 
     Ab initio studies of fundamental cluster rearrangement mechanisms

     Article • Journal of the American Chemical Society, June 1992, American Chemical Society (ACS)

     David Wales

409. 
     Structure and energetics of model metal clusters

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

     David Wales

410. 
     Structure and energetics of model symmetric and asymmetric decahedra

     Article • Philosophical Magazine B, May 1992, Taylor & Francis

     David Wales

411. 
     When do gradient optimisations converge to saddle points?

     Article • Chemical Physics Letters, March 1992, Elsevier

     David Wales

412. 
     Chaos in small clusters of inert gas atoms

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

     David Wales

413. 
     Systematic investigation of the structures and rearrangements of six-atom clusters bound by a model anisotropic potential

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

     Jonathan Doye, David Wales

414. 
     Limitations of the Murrell–Laidler theorem

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

     David Wales

415. 
     Spectroscopic signature of fractal excitons

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

     David Wales

416. 
     Structures and rearrangements of model silicon clusters

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

     David Wales

417. 
     Simulated transmission electron microscope images and characterisation of concentric shell and icospiral graphitic microparticles

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

     David Wales

418. 
     Basins of attraction for stationary points on a potential-energy surface

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

     David Wales

419. 
     Theoretical study of some small van der Waals complexes containing inert gas atoms

     Article • Molecular Physics, September 1991, Taylor & Francis

     David Wales

420. 
     Local interpretation of chaotic dynamics in a many-body classical Hamiltonian system (Ar3)

     Article • Journal of Physics B Atomic Molecular and Optical Physics, July 1991, Institute of Physics Publishing

     David Wales

421. 
     Calculating the rate of loss of information from chaotic time series by forecasting

     Article • Nature, April 1991, Springer Science + Business Media

     David Wales

422. 
     Stable configurations of confined cold ionic systems.

     Article • Proceedings of the National Academy of Sciences, January 1991, Proceedings of the National Academy of Sciences

     David Wales

423. 
     Packing schemes for Lennard-Jones clusters of 13 to 150 atoms: minima, transition states and rearrangement mechanisms

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

     David Wales

424. 
     Instantaneous normal mode analysis and coexistence phenomena in small clusters

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

     David Wales

425. 
     Qualitative models for the NMR chemical shifts of interstitial atoms in clusters

     Article • Polyhedron, January 1991, Elsevier

     David Wales

426. 
     How the range of pair interactions governs features of multidimensional potentials

     Article • The Journal of Chemical Physics, December 1990, American Institute of Physics

     David Wales

427. 
     Balanced geometries and structural trends in covalent, ionic, and van der Waals clusters

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

     David Wales

428. 
     Exploring potential energy surfaces with transition state calculations

     Article • The Journal of Chemical Physics, April 1990, American Institute of Physics

     David Wales

429. 
     Freezing, melting, spinodals, and clusters

     Article • The Journal of Chemical Physics, April 1990, American Institute of Physics

     David Wales

430. 
     Melting and freezing of small argon clusters

     Article • The Journal of Chemical Physics, April 1990, American Institute of Physics

     David Wales

431. 
     Transition states for Ar55

     Article • Chemical Physics Letters, March 1990, Elsevier

     David Wales

432. 
     Structural and topological consequences of anisotropic interactions in clusters

     Article • Journal of the Chemical Society Faraday Transactions, January 1990, Royal Society of Chemistry

     David Wales

433. 
     Clusters in inorganic and molecular beam chemistry. Some unifying principles

     Article • Accounts of Chemical Research, January 1990, American Chemical Society (ACS)

     David Wales

434. 
     Nickel carbonyl clusters in molecular beams: a reinterpretation of the results which gives circumstantial evidence for a face-capping cluster-growth sequence

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

     David Wales

435. 
     Finding saddle points for clusters

     Article • The Journal of Chemical Physics, December 1989, American Institute of Physics

     David Wales

436. 
     Freezing, melting, spinodals, and clusters

     Article • Physical Review Letters, September 1989, American Physical Society (APS)

     David Wales

437. 
     Bonding in transition-metal clusters

     Article • Inorganic Chemistry, August 1989, American Chemical Society (ACS)

     David Wales

438. 
     Skeletal rearrangements in clusters. 2

     Article • Inorganic Chemistry, July 1989, American Chemical Society (ACS)

     David Wales

439. 
     Splitting of cluster orbitals

     Article • Inorganic Chemistry, July 1989, American Chemical Society (ACS)

     David Wales

440. 
     Structure and growth of colloidal metal particles

     Article • The Journal of Chemical Physics, July 1989, American Institute of Physics

     David Wales

441. 
     Hybridization schemes for clusters

     Article • Molecular Physics, June 1989, Taylor & Francis

     David Wales

442. 
     Skeletal rearrangements in clusters—III. Application of vibrational symmetry analyses

     Article • Polyhedron, January 1989, Elsevier

     David Wales

443. 
     Closed-shell structures and the building game

     Article • Chemical Physics Letters, November 1987, Elsevier

     David Wales

444. 
     Theoretical study of rearrangements in boranes

     Article • Inorganic Chemistry, November 1987, American Chemical Society (ACS)

     David Wales

445. 
     A new structural tensor surface harmonic bonding theory

     Article • Molecular Physics, June 1987, Taylor & Francis

     David Wales

446. 
     Theoretical studies of icosahedral C60 and some related species

     Article • Chemical Physics Letters, August 1986, Elsevier

     David Wales

447. 
     Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface

     Article • Springer Science + Business Media

     David Wales