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Chemistry

D-Index
99
Citations
39208
World Ranking
1320
National Ranking
72

Research.com Recognitions

  • 2016 - Fellow of the Royal Society, United Kingdom
  • 2015 - Tilden Prize, Royal Society of Chemistry (UK)
  • 1992 - Meldola Medal and Prize, Royal Society of Chemistry (UK)

Overview

David J. Wales is affiliated with the University of Cambridge in the United Kingdom. Their research spans multiple fields, primarily Biochemistry, Genetics and Molecular Biology, and Physics and Astronomy. Within these broad disciplines, their work focuses on several subfields including Molecular Biology, Atomic and Molecular Physics and Optics, Materials Chemistry, Artificial Intelligence, and Statistical and Nonlinear Physics.

The scientist's main research topics cover Protein Structure and Dynamics, Advanced Chemical Physics Studies, Machine Learning in Materials Science, Spectroscopy and Quantum Chemical Studies, Complex Network Analysis Techniques, Enzyme Structure and Function, and RNA and protein synthesis mechanisms.

Frequent collaborators include Konstantin Röder, Daniel Sharpe, Philipp Pracht, Paula C. P. Teeuwen, and Jonathan R. Nitschke.

David J. Wales has contributed to multiple publication venues, notably:

  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • arXiv (Cornell University)
  • The Journal of Physical Chemistry B
  • Zenodo (CERN European Organization for Nuclear Research)

Recent papers authored or co-authored by David J. Wales include:

  • Nested sampling for physical scientists, 2022, Nature Reviews Methods Primers
  • Exact electronic states with shallow quantum circuits from global optimisation, 2023, npj Quantum Information
  • 100 Years of the Lennard-Jones Potential, 2024, Journal of Chemical Theory and Computation
  • Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism, 2020, Journal of the American Chemical Society
  • The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules, 2022, Frontiers in Molecular Biosciences

Their research output has been recognized with several awards including the Fellowship of the Royal Society, United Kingdom in 2016, the Tilden Prize from the Royal Society of Chemistry (UK) in 2015, and the Meldola Medal and Prize from the same society in 1992.

Best Publications

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

    David J. Wales;Jonathan P. K. Doye

  • Theoretical studies of icosahedral C60 and some related species

    A.J. Stone;D.J. Wales

  • Energy Landscapes: Applications to Clusters, Biomolecules and Glasses

    David Wales

  • Global optimization of clusters, crystals, and biomolecules

    David J. Wales;Harold A. Scheraga

  • Introduction to cluster chemistry

    D. M. P. Mingos;David J. Wales

  • Archetypal energy landscapes

    David J. Wales;Mark A. Miller;Tiffany R. Walsh

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

    David J Wales;Matthew P Hodges

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

    Jonathan P. K. Doye;David J. Wales

  • The effect of the range of the potential on the structures of clusters

    Jonathan P. K. Doye;David J. Wales;R. Stephen Berry

  • Discrete path sampling

    David J. Wales

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

    Semen A. Trygubenko;David J. Wales

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

    Jeremy O. Richardson;Jeremy O. Richardson;Cristóbal Pérez;Simon Lobsiger;Adam A. Reid

  • THE DOUBLE-FUNNEL ENERGY LANDSCAPE OF THE 38-ATOM LENNARD-JONES CLUSTER

    Jonathan P. K. Doye;Mark A. Miller;David J. Wales

  • Energy landscapes: from clusters to biomolecules

    David J. Wales;Jonathan P. K. Doye;Mark A. Miller;Paul N. Mortenson

  • Structural consequences of the range of the interatomic potential A menagerie of clusters

    Jonathan P. K. Doye;David J. Wales

  • Potential energy and free energy landscapes.

    David J. Wales;Tetyana V. Bogdan

  • Empirical Correlations between Thermodynamic Properties and Intermolecular Forces

    Martin S. Westwell;Mark S. Searle;David J. Wales;Dudley H. Williams

  • A Microscopic Basis for the Global Appearance of Energy Landscapes

    David J. Wales

  • Some further applications of discrete path sampling to cluster isomerization

    David J. Wales

  • Melting and freezing of small argon clusters

    David J. Wales;R. Stephen Berry

  • Energy landscapes: calculating pathways and rates

    David J. Wales

Frequent Co-Authors

Jonathan P. K. Doye
Jonathan P. K. Doye University of Oxford
R. Stephen Berry
R. Stephen Berry University of Chicago
Birgit Strodel
Birgit Strodel Forschungszentrum Jülich
Tiffany R. Walsh
Tiffany R. Walsh Deakin University
Anthony J. Stone
Anthony J. Stone University of Cambridge
Daan Frenkel
Daan Frenkel University of Cambridge
Roy L. Johnston
Roy L. Johnston University of Birmingham
Richard J. Saykally
Richard J. Saykally University of California, Berkeley
Paul L. A. Popelier
Paul L. A. Popelier University of Manchester
D. Michael P. Mingos
D. Michael P. Mingos University of Oxford

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