David J. Wales
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Professor of Chemical Physics in the Department of Chemistry at the University of Cambridge
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David J. Waleschemistry Degrees
Chemistry
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Physical Chemistry
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Chemistry Physics
Why Is David J. Wales Influential?
(Suggest an Edit or Addition)According to Wikipedia, David John Wales is a professor of chemical physics in the Department of Chemistry at the University of Cambridge. Education Wales was educated at Newport Free Grammar School followed by the University of Cambridge where he was awarded an open scholarship to study at Gonville and Caius College, Cambridge receiving his BA degree in 1985. He went on to complete a PhD on cluster chemistry, awarded in 1988 for research supervised by Anthony J. Stone. In 2004 he was awarded a ScD degree from Cambridge.
David J. Wales's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms (1997) (2448)
- Theoretical studies of icosahedral C60 and some related species (1986) (1552)
- Global optimization of clusters, crystals, and biomolecules. (1999) (866)
- Archetypal energy landscapes (1998) (455)
- Introduction to cluster chemistry (1990) (338)
- Prediction of Sepsis in the Intensive Care Unit With Minimal Electronic Health Record Data: A Machine Learning Approach (2016) (331)
- The effect of the range of the potential on the structures of clusters (1995) (323)
- Global minima for transition metal clusters described by Sutton–Chen potentials (1997) (322)
- DEFECT MIGRATION IN CRYSTALLINE SILICON (1999) (320)
- Global minima of water clusters (H2O)n, n≤21, described by an empirical potential (1998) (317)
- A doubly nudged elastic band method for finding transition states. (2004) (316)
- Discrete path sampling (2002) (302)
- THE DOUBLE-FUNNEL ENERGY LANDSCAPE OF THE 38-ATOM LENNARD-JONES CLUSTER (1998) (255)
- Virulence-Associated Substitution D222G in the Hemagglutinin of 2009 Pandemic Influenza A(H1N1) Virus Affects Receptor Binding (2010) (216)
- A Microscopic Basis for the Global Appearance of Energy Landscapes (2001) (202)
- Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism (2016) (201)
- Evolution of the Potential Energy Surface with Size for Lennard-Jones Clusters (1999) (198)
- Structural consequences of the range of the interatomic potential A menagerie of clusters (1997) (189)
- Energy Landscapes by David Wales (2004) (180)
- Empirical Correlations between Thermodynamic Properties and Intermolecular Forces (1995) (177)
- Potential energy and free energy landscapes. (2006) (168)
- Thermodynamics of Global Optimization (1997) (166)
- Melting and freezing of small argon clusters (1990) (166)
- Energy landscapes: calculating pathways and rates (2006) (164)
- Taking a Walk on a Landscape (2001) (161)
- Saddle Points and Dynamics of Lennard-Jones Clusters, Solids and Supercooled Liquids (2001) (158)
- Coexistence in small inert gas clusters (1993) (156)
- The energy landscape as a unifying theme in molecular science (2005) (152)
- Stacked clusters of polycyclic aromatic hydrocarbon molecules. (2004) (151)
- Thermodynamics and the Global Optimization of Lennard-Jones clusters (1998) (151)
- Global minima of protonated water clusters (2000) (143)
- Calculating the rate of loss of information from chaotic time series by forecasting (1991) (139)
- Finding pathways between distant local minima. (2005) (137)
- Structure, dynamics, and thermodynamics of model (H2O)8 and (H2O)20 clusters (1993) (136)
- Thermodynamics and kinetics of aggregation for the GNNQQNY peptide. (2007) (135)
- From Topographies to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters (1996) (134)
- Transmembrane structures for Alzheimer's Aβ(1-42) oligomers. (2010) (130)
- Structure, Dynamics, and Thermodynamics of Clusters: Tales from Topographic Potential Surfaces (1996) (130)
- Some further applications of discrete path sampling to cluster isomerization (2004) (125)
- Theoretical Study of Water Trimer (1993) (125)
- Free energy landscapes of model peptides and proteins (2003) (125)
- Modelling the internal structure of nascent soot particles (2010) (124)
- Global minima for water clusters (H2O)n, n ⩽ 21, described by a five-site empirical potential (2005) (123)
- Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon (2001) (122)
- Energy landscapes: from clusters to biomolecules (2007) (121)
- Structure and dynamics of spherical crystals characterized for the Thomson problem (2006) (120)
- Rearrangements of 55‐atom Lennard‐Jones and (C60)55 clusters (1994) (119)
- Calculation of thermodynamic properties of small Lennard‐Jones clusters incorporating anharmonicity (1995) (119)
- Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory (2015) (119)
- Energy landscapes: some new horizons. (2010) (114)
- The Structure and Stability of Atomic Liquids: From Clusters to Bulk (1996) (113)
- TOPICAL REVIEW: The effect of the range of the potential on the structure and stability of simple liquids: from clusters to bulk, from sodium to ? (1996) (112)
- Folding of the GB1 hairpin peptide from discrete path sampling. (2004) (110)
- How the range of pair interactions governs features of multidimensional potentials (1990) (110)
- Quantum partition functions from classical distributions: Application to rare-gas clusters (2001) (106)
- Structure and energetics of model metal clusters (1992) (105)
- Stationary points and dynamics in high-dimensional systems (2003) (101)
- Theoretical study of the water pentamer (1996) (100)
- STRUCTURAL RELAXATION IN MORSE CLUSTERS : ENERGY LANDSCAPES (1998) (99)
- Free energy barriers to melting in atomic clusters (1994) (99)
- Energy Landscape of a Model Protein (1999) (98)
- The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide (2002) (93)
- Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide (2008) (86)
- Prediction of early unplanned intensive care unit readmission in a UK tertiary care hospital: a cross-sectional machine learning approach (2017) (85)
- Global optimization and folding pathways of selected α-helical proteins (2005) (84)
- Locating stationary points for clusters in cartesian coordinates (1993) (83)
- Folding pathways and rates for the three-stranded beta-sheet peptide Beta3s using discrete path sampling. (2008) (83)
- The favored cluster structures of model glass formers (2002) (82)
- Energy landscapes of some model glass formers (2001) (82)
- Structural transitions and global minima of sodium chloride clusters (1998) (81)
- Rearrangements of model (H2O)8 and (H2O)20 clusters (1993) (80)
- Finding saddle points for clusters (1989) (78)
- Surveying a potential energy surface by eigenvector-following (1997) (78)
- Intrinsically Disordered Energy Landscapes (2015) (74)
- Chaos in small clusters of inert gas atoms (1992) (73)
- Equilibrium thermodynamics from basin-sampling. (2006) (72)
- Instanton calculations of tunneling splittings for water dimer and trimer. (2011) (72)
- On potential energy surfaces and relaxation to the global minimum (1996) (72)
- Structural relaxation in atomic clusters: master equation dynamics. (1999) (71)
- Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape. (2015) (70)
- Energy landscapes of model polyalanines (2002) (70)
- Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour (2005) (70)
- Exploring Energy Landscapes. (2018) (70)
- An order parameter approach to coexistence in atomic clusters (1995) (70)
- Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)8NHMe (2001) (69)
- Energy landscapes of clusters bound by short-ranged potentials. (2010) (69)
- Calculating rate constants and committor probabilities for transition networks by graph transformation. (2009) (69)
- Decoding the energy landscape: extracting structure, dynamics and thermodynamics (2012) (68)
- Hydrogen on Graphene Under Stress: Molecular Dissociation and Gap Opening (2010) (68)
- Basins of attraction for stationary points on a potential-energy surface (1992) (67)
- Defect motifs for spherical topologies (2009) (67)
- Energy landscapes for diffusion: analysis of cage-breaking processes. (2008) (67)
- Magic numbers and growth sequences of small face-centered-cubic and decahedral clusters (1995) (66)
- Theoretical study of the water tetramer (1997) (64)
- Rearrangements of the water trimer (1996) (63)
- Crystals of binary Lennard-Jones solids (2001) (63)
- Pinning Down the Water Hexamer (2012) (63)
- Coexistence and phase separation in clusters: From the small to the not‐so‐small regime (1995) (63)
- The free energy landscape and dynamics of met-enkephalin (2003) (62)
- Structural and topological consequences of anisotropic interactions in clusters (1990) (60)
- Protonated water clusters described by an empirical valence bond potential. (2005) (60)
- Energy landscapes of model glasses. II. Results for constant pressure (2003) (59)
- Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling (2013) (59)
- Self-assembly of anisotropic particles (2011) (58)
- A kinetic approach to the sequence-aggregation relationship in disease-related protein assembly. (2014) (58)
- Exploring potential energy surfaces with transition state calculations (1990) (58)
- Symmetrisation schemes for global optimisation of atomic clusters. (2013) (56)
- Theoretical study of rearrangements in water dimer and trimer (2002) (55)
- Mapping Surface Hydrophobicity of α-Synuclein Oligomers at the Nanoscale (2018) (55)
- Transition states for Ar55 (1990) (55)
- Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm (2016) (54)
- The structure of (C60)N clusters (1996) (54)
- Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation (2001) (51)
- Investigation of terahertz vibration-rotation tunneling spectra for the water octamer. (2013) (51)
- Large-Scale Density Functional Theory Transition State Searching in Enzymes. (2014) (51)
- Symmetry, near-symmetry and energetics (1998) (51)
- Polytetrahedral clusters. (2000) (51)
- Stable configurations of confined cold ionic systems. (1991) (50)
- Perspective: Energy Landscapes for Machine Learning (2017) (50)
- Packing schemes for Lennard-Jones clusters of 13 to 150 atoms: minima, transition states and rearrangement mechanisms (1991) (49)
- Observation time scale, free-energy landscapes, and molecular symmetry (2013) (49)
- Emergent complexity from simple anisotropic building blocks: shells, tubes, and spirals. (2010) (49)
- Energy landscapes of colloidal clusters: thermodynamics and rearrangement mechanisms. (2012) (48)
- Intermolecular Forces and Clusters II (2005) (48)
- Global minima and energetics of Li+(H2O)n and Ca2+(H2O)n clusters for n ⩽ 20 (2005) (47)
- Modeling the structure of clusters of C 60 molecules (2001) (47)
- Simulations of rigid bodies in an angle-axis framework. (2009) (46)
- Global minima for rare gas clusters containing one alkali metal ion (2003) (45)
- Comparison of double-ended transition state search methods. (2007) (45)
- Global potential energy minima of C60(H2O)n clusters. (2006) (45)
- Topography of potential-energy surfaces for Van der Waals complexes (1994) (45)
- Global optimization and the energy landscapes of Dzugutov clusters. (2000) (45)
- Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host-Guest Complexes. (2017) (45)
- Protein structure prediction using basin-hopping. (2008) (44)
- Direct observation of intermediates in a thermodynamically controlled solid-state dynamic covalent reaction. (2014) (43)
- How many dimensions are required to approximate the potential energy landscape of a model protein? (2005) (43)
- Graph transformation method for calculating waiting times in Markov chains. (2006) (42)
- Defect motifs for constant mean curvature surfaces. (2013) (42)
- Energy landscapes for water clusters in a uniform electric field. (2007) (42)
- Connectivity in the potential energy landscape for binary Lennard-Jones systems. (2009) (42)
- Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. (2016) (41)
- Energy landscapes, folding mechanisms, and kinetics of RNA tetraloop hairpins. (2014) (41)
- Energy landscapes for shells assembled from pentagonal and hexagonal pyramids. (2009) (41)
- Dynamics and thermodynamics of supercooled liquids and glasses from a model energy landscape (2001) (41)
- Theoretical study of rearrangements in boranes (1987) (41)
- Exploring biomolecular energy landscapes. (2017) (40)
- Helix self-assembly from anisotropic molecules. (2007) (40)
- Novel structural motifs in clusters of dipolar spheres: knots, links, and coils. (2005) (40)
- Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings. (2015) (39)
- Superposition Enhanced Nested Sampling (2014) (39)
- Relaxation dynamics of C60 (1998) (39)
- The Energy Landscape, Folding Pathways and the Kinetics of a Knotted Protein (2010) (39)
- Changes of Morphology and Capping of Model Transition Metal Clusters (1996) (38)
- Ab initio study of rearrangements between C60 fullerenes (2003) (37)
- Energy landscapes and properties of biomolecules (2005) (37)
- Rational design of helical architectures (2009) (37)
- Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems (2019) (37)
- Pathways for dissociative methane chemisorption on Pt{110}-(1×2) (2005) (36)
- Theoretical study of some small van der Waals complexes containing inert gas atoms (1991) (36)
- The dynamics of structural transitions in sodium chloride clusters (1999) (36)
- Local interpretation of chaotic dynamics in a many-body classical Hamiltonian system (Ar3) (1991) (36)
- Global minima of transition metal clusters described by Finnis–Sinclair potentials: A comparison with semi-empirical molecular orbital theory (2009) (36)
- Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems. (2014) (35)
- Designing a Bernal spiral from patchy colloids. (2013) (35)
- Refined kinetic transition networks for the GB1 hairpin peptide. (2009) (35)
- Energy Landscape and Global Optimization for a Frustrated Model Protein (2011) (34)
- Simulated transmission electron microscope images and characterisation of concentric shell and icospiral graphitic microparticles (1992) (34)
- Effect of salt bridges on the energy landscape of a model protein. (2004) (34)
- Visualizing basins of attraction for different minimization algorithms. (2013) (33)
- Colloidal self-assembly: designed to yield. (2011) (33)
- Mode-specific chemisorption of CH4 on Pt{110}-(1 x 2) explored by first-principles molecular dynamics (2011) (33)
- A Local Rigid Body Framework for Global Optimization of Biomolecules. (2012) (32)
- Isomerization dynamics and ergodicity in Ar7 (1997) (32)
- Symmetrization of the AMBER and CHARMM force fields (2010) (32)
- Implicit Solvent Models and the Energy Landscape for Aggregation of the Amyloidogenic KFFE Peptide. (2008) (31)
- Proline provides site-specific flexibility for in vivo collagen (2018) (31)
- Energy Landscape and Pathways for Transitions between Watson-Crick and Hoogsteen Base Pairing in DNA. (2018) (31)
- Limitations of the Murrell–Laidler theorem (1992) (31)
- Modelling proteins: conformational sampling and reconstruction of folding kinetics. (2011) (30)
- Some estimates of tunneling splittings in small clusters (1993) (30)
- Structure and dynamics of model metal clusters (1993) (30)
- Closed-shell structures and the building game (1987) (30)
- REARRANGEMENTS AND TUNNELING SPLITTINGS IN SMALL WATER CLUSTERS (1998) (30)
- Evolution of the potential energy landscape with static pulling force for two model proteins. (2012) (30)
- What can calculations employing empirical potentials teach us about bare transition-metal clusters? (1996) (30)
- Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix (2015) (29)
- Kinetic analysis of discrete path sampling stationary point databases (2006) (29)
- Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}. (2012) (29)
- STRUCTURE AND PROPERTIES OF NEN+ CLUSTERS FROM A DIATOMICS-IN-MOLECULES APPROACH (1998) (29)
- The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics. (2004) (29)
- Reactions of size-selected positively charged nickel clusters with carbon monoxide in molecular beams (1997) (29)
- Equilibrium properties of clusters in the harmonic superposition approximation (2002) (29)
- Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former. (2004) (29)
- Bifurcation tunneling dynamics in the water trimer (2002) (29)
- Potential energy surfaces and coordinate dependence (2000) (28)
- Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys. (2013) (28)
- Rearrangement mechanisms of B12H122- and C2B10H12 (1993) (28)
- Gradient line reaction path of HF addition to ethylene (1994) (28)
- Structures and Energy Landscapes of Hydrated Sulfate Clusters. (2015) (28)
- Temperature Controls Guest Uptake and Release from Zn4L4 Tetrahedra (2019) (27)
- Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles (2013) (27)
- Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat. (2018) (27)
- Collapse of Lennard-Jones homopolymers: Size effects and energy landscapes (2002) (26)
- Communication: a new paradigm for structure prediction in multicomponent systems. (2013) (26)
- New results for phase transitions from catastrophe theory. (2004) (26)
- Tilted and helical columnar phases for an axially symmetric discoidal system. (2008) (26)
- Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations. (2012) (26)
- Dissociative Chemisorption of Hydrazine on an Fe{211} Surface (2011) (26)
- Quantum tunneling splittings from path-integral molecular dynamics. (2016) (26)
- Thermodynamics of water octamer in a uniform electric field. (2006) (26)
- Theory of C2Hx species on Pt{110} (1x2): reaction pathways for dehydrogenation. (2007) (25)
- Structural predictions for (C60)N clusters with an all-atom potential (1997) (25)
- Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch. (2016) (25)
- Effects of three-body (Axilrod-Teller) forces on the classical and quantum behavior of rare-gas trimers (1997) (24)
- Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling. (2008) (24)
- Theory of NHx ± H Reactions on Fe{211} (2009) (24)
- Grand and Semigrand Canonical Basin-Hopping (2015) (24)
- Balanced geometrics and structural trends in covalent, ionic, and van der Waals clusters (1990) (24)
- CLUSTERS OF C60 MOLECULES (1994) (24)
- An ab initio study of tunneling splittings in the water trimer. (2005) (23)
- Archetypal energy landscapes: dynamical diagnosis. (2005) (23)
- Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl. (2016) (23)
- Structure, thermodynamics, and rearrangement mechanisms in gold clusters—insights from the energy landscapes framework† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7nr07123j (2017) (23)
- Energetically favoured defects in dense packings of particles on spherical surfaces. (2016) (23)
- Design principles for Bernal spirals and helices with tunable pitch. (2014) (23)
- Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations. (2016) (22)
- Pathways for dissociative ethane chemisorption on Pt{1 1 0} (1 × 2) using density functional theory (2005) (22)
- Skeletal rearrangements in clusters. 2 (1989) (22)
- Interplay between charge and vibrational delocalization in cationic helium clusters. (2011) (21)
- Structure and growth of colloidal metal particles (1989) (21)
- Super-Arrhenius diffusion in an undercooled binary Lennard-Jones liquid results from a quantifiable correlation effect. (2006) (21)
- Thermally-induced surface reconstructions of Mackay icosahedra (1997) (20)
- Fluctuation, relaxation and rearrangement dynamics of a model (H2O)20 cluster: Non-statistical dynamical behavior (1997) (20)
- Clusters in inorganic and molecular beam chemistry. Some unifying principles (1990) (20)
- Communication: Analysing kinetic transition networks for rare events. (2014) (20)
- A stress tensor eigenvector projection space for the (H 2 O) 5 potential energy surface (2017) (20)
- Energy Landscapes for the Aggregation of Aβ17-42. (2018) (20)
- Correlation effects and super-Arrhenius diffusion in binary Lennard-Jones mixtures (2006) (20)
- Lowest-energy structures of (C60)nX (X=Li+,Na+,K+,Cl-) and (C60)nYCl (Y=Li,Na,K) clusters for n</=13. (2004) (20)
- Exploiting the potential energy landscape to sample free energy (2015) (19)
- Decoding heat capacity features from the energy landscape. (2017) (19)
- Improving Computational Predictions of Single-Stranded RNA Tetramers with Revised α/γ Torsional Parameters for the Amber Force Field. (2017) (19)
- Energy landscapes and global thermodynamics for alanine peptides. (2013) (19)
- Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules. (2013) (19)
- Influence of vibrational energy flow on isomerization of flexible molecules: incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization. (2005) (19)
- The Loss Surface of XOR Artificial Neural Networks (2018) (19)
- Analysis of cooperativity and localization for atomic rearrangements. (2004) (19)
- Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics. (2019) (19)
- Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles (1995) (19)
- Energy landscapes of planar colloidal clusters (2014) (19)
- Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 × 2): A first-principles molecular dynamics study (2012) (19)
- Splitting of cluster orbitals (1989) (18)
- Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles (1995) (18)
- Computational Investigation of RNA CUG Repeats Responsible for Myotonic Dystrophy 1 (2015) (18)
- Energy landscapes for a machine-learning prediction of patient discharge. (2016) (18)
- Structure prediction for multicomponent materials using biminima. (2014) (18)
- Kinetic Transition Networks for the Thomson Problem and Smale's Seventh Problem. (2016) (18)
- Optimal Alignment of Structures for Finite and Periodic Systems. (2017) (18)
- Nuclear quantum effects on the stability of cationic neon clusters (2012) (18)
- Structure, dynamics, and thermodynamics of benzene-Arn clusters (1⩽n⩽8 and n=19) (1997) (18)
- Equilibrium density of states and thermodynamic properties of a model glass former. (2007) (18)
- Communication: Certifying the potential energy landscape. (2013) (18)
- Mechanisms for H2 Reduction on the PdO{101} Surface and the Pd{100}-(√5 × √5)R27°-O Surface Oxide (2009) (18)
- Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar n (3< - n< - 25) (1999) (17)
- Physical properties of small water clusters in low and moderate electric fields. (2011) (17)
- An ab initio study of tunneling splittings in the water dimer. (2004) (17)
- Evolved Minimal Frustration in Multifunctional Biomolecules. (2018) (17)
- Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra (2002) (17)
- Theory of C2Hx species on Pt{110}(1x2): structure, stability, and thermal chemistry. (2006) (17)
- Energy landscapes for a machine learning application to series data. (2016) (17)
- Structural transitions in the RNA 7SK 5′ hairpin and their effect on HEXIM binding (2019) (17)
- Structure and Properties of DNA in Apolar Solvents (2014) (17)
- Coupled linear and rotary motion in supramolecular helix handedness inversion (2011) (16)
- Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields. (2019) (16)
- Diagnosing broken ergodicity using an energy fluctuation metric. (2005) (16)
- Global optimization and folding pathways of selected alpha-helical proteins. (2005) (16)
- Comment on “Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids” [J. Chem. Phys. 116, 10297 (2002)] (2003) (16)
- Mapping Structural Changes in Electrode Materials : Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2 (2015) (16)
- Comment on “Critical analysis of negative heat capacities in nanoclusters” by Michaelian K. and Santamaría-Holek I. (2008) (16)
- Communication: Newton homotopies for sampling stationary points of potential energy landscapes. (2014) (16)
- Spontaneous Self-Assembly of Silica Nanocages into Inorganic Framework Materials (2009) (16)
- Defining, calculating and converging observables of kinetic transition networks. (2020) (16)
- Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters. (2016) (16)
- What Makes Telomeres Unique? (2017) (16)
- Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems. (2017) (16)
- Exploring energy landscapes: from molecular to mesoscopic systems. (2014) (15)
- Quasi-combinatorial energy landscapes for nanoalloy structure optimisation. (2015) (15)
- A new structural tensor surface harmonic bonding theory (1987) (15)
- Free energy basin-hopping (2015) (15)
- Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling. (2015) (15)
- Energy Landscapes for Electronic Structure. (2020) (14)
- Nickel carbonyl clusters in molecular beams : a reinterpretation of the results which gives circumstantial evidence for a face-capping cluster-growth sequence (1990) (14)
- Impurity effects on solid-solid transitions in atomic clusters. (2016) (14)
- Local frustration determines molecular and macroscopic helix structures. (2013) (14)
- Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions. (2016) (14)
- Potential energy landscapes for the 2D XY model: minima, transition states, and pathways. (2013) (14)
- A left-handed building block self-assembles into right- and left-handed helices (2013) (14)
- Gradient Line Reaction Path for an SN2 Reaction at Neutral Nitrogen (1994) (14)
- Some Further Results for the Stationary Points and Dynamics of Supercooled Liquids (2003) (14)
- The effect of dispersion damping functions on the structure of water clusters (2014) (14)
- A conformational factorisation approach for estimating the binding free energies of macromolecules. (2014) (14)
- When do gradient optimisations converge to saddle points (1992) (13)
- Energy Landscape for Fold-Switching in Regulatory Protein RfaH. (2018) (13)
- Nested sampling for physical scientists (2022) (13)
- Reaction path zero‐point energy from diffusion Monte Carlo calculations (1995) (13)
- Global minima of (C60)nCa2+, (C60)nF− and (C60)nI− clusters (2005) (13)
- Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations. (2017) (13)
- Systematic investigation of the structures and rearrangements of six-atom clusters bound by a model anisotropic potential (1992) (13)
- Structural analysis of high-dimensional basins of attraction. (2016) (13)
- Conformational Energy Landscape of the Ritonavir Molecule. (2016) (13)
- GPU-Accelerated Exploration of Biomolecular Energy Landscapes. (2016) (13)
- Rearrangements of Water Dimer and Hexamer (1998) (13)
- Probing helical transitions in a DNA duplex. (2017) (12)
- Gradient Line Reaction Paths for Hindered Internal Rotation in H2BNH2 and Inversion in PF3 (1997) (12)
- Preventing Structural Rearrangements on Battery Cycling: A First-Principles Investigation of the Effect of Dopants on the Migration Barriers in Layered Li0.5MnO2 (2016) (12)
- A survey of the potential energy surface for the (benzene)13 cluster. (2011) (12)
- From sticky-hard-sphere to Lennard-Jones-type clusters. (2018) (12)
- Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters (2002) (12)
- Rearrangements and tunneling in water clusters (1998) (12)
- Bonding in transition-metal clusters (1989) (12)
- Interpolation schemes for peptide rearrangements. (2010) (12)
- Pathways for diffusion in the potential energy landscape of the network glass former SiO2. (2017) (12)
- Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters. (2005) (12)
- Structures and rearrangements of model silicon clusters (1992) (12)
- Numerical and Analytical Methods for Scientists and Engineers Using Mathematica (2004) (12)
- Influence of the atom–atom interaction anisotropy on the structure and stability of ArnCl2 clusters (1998) (12)
- Stepwise melting of a model glass former under confinement. (2009) (12)
- Characterizing the first steps of amyloid formation for the ccbeta peptide. (2008) (11)
- Erratum: A doubly nudged elastic band method for finding transition states [J. Chem. Phys. 120, 2082 (2004)] (2004) (11)
- Affinity-Selected Bicyclic Peptide G-Quadruplex Ligands Mimic a Protein-like Binding Mechanism (2020) (11)
- Potential energy landscape of the two-dimensional XY model: higher-index stationary points. (2014) (11)
- Structure, rearrangements and evaporation of rotating atomic clusters (1996) (11)
- Conformational dynamics of capping protein and interaction partners: Simulation studies (2012) (11)
- Properties of kinetic transition networks for atomic clusters and glassy solids. (2017) (11)
- Chemistry, geometry, and defects in two dimensions. (2014) (11)
- Energy Landscape of the Designed Protein Top7. (2018) (10)
- Transition vector symmetry and the internal pseudo-rotation and inversion paths of CIF4+ (1994) (10)
- Spectroscopic signature of fractal excitons (1992) (10)
- Molecule-doped rare gas clusters: structure and stability of ArnNO(X 2Π1/2/3/2), n ≤ 25, from new ab initio potential energy surfaces of ArNO (2000) (10)
- Global minima of water clusters H O , n F 21 , described by an 2 n empirical potential (1998) (10)
- Archetypal landscapes for deep neural networks (2020) (10)
- Ab initio studies of fundamental cluster rearrangement mechanisms (1992) (10)
- Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials. (2017) (10)
- Identifying mechanistically distinct pathways in kinetic transition networks. (2019) (10)
- Energy landscapes and persistent minima. (2016) (10)
- Nested basin-sampling. (2019) (10)
- Mutational Basin-Hopping: Combined Structure and Sequence Optimization for Biomolecules. (2018) (10)
- Exploring the potential energy landscape of the Thomson problem via Newton homotopies. (2015) (10)
- An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians. (2014) (9)
- Analysis of the Ub to Ub-CR Transition in Ubiquitin. (2018) (9)
- Instantaneous normal mode analysis and coexistence phenomena in small clusters (1991) (9)
- A well-behaved theoretical framework for ReaxFF reactive force fields. (2020) (9)
- Energy Landscapes and Structure Prediction Using Basin‐Hopping (2010) (9)
- Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method. (2014) (9)
- Characterizing molecular motion in H2O and H3O+ with dynamical instability statistics. (2011) (8)
- Efficient and exact sampling of transition path ensembles on Markovian networks. (2020) (8)
- Structure and energetics of model symmetric and asymmetric decahedra (1992) (8)
- Relaxation of caloric curves on complex potential energy surfaces. (2008) (8)
- Energy landscape of a model discotic liquid crystal. (2008) (8)
- Rare events and first passage time statistics from the energy landscape. (2020) (8)
- Rearrangements and tunneling splittings of protonated water trimer (1999) (8)
- Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling. (2019) (8)
- Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide. (2018) (8)
- QTAIM and stress tensor interpretation of the (H2O)5 potential energy surface (2016) (8)
- Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins (2019) (8)
- The potential energy landscape for crystallisation of a Lennard-Jones fluid (2016) (8)
- Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates. (2017) (8)
- Supercooled Lennard-Jones Liquids and Glasses: a Kinetic Monte Carlo Approach (2001) (8)
- Structural trends in clusters of quadrupolar spheres (2008) (8)
- Path Integral Energy Landscapes for Water Clusters. (2018) (8)
- Structure and dynamics of model Ag and Pt clusters (1993) (7)
- Atomic clusters with addressable complexity. (2017) (7)
- The Energy Landscape as a Computational Tool (2008) (7)
- Erratum: Symmetrization of the AMBER and CHARMM force fields [J. Comp. Chem. 31, 1402] (2012) (7)
- Predicting Pathways between Distant Configurations for Biomolecules. (2018) (7)
- Terahertz VRT spectroscopy of the water hexamer-d12 prism: Dramatic enhancement of bifurcation tunneling upon librational excitation (2018) (7)
- The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins (2012) (7)
- Exact electronic states with shallow quantum circuits through global optimisation (2022) (7)
- Rearrangements of bulk face-centred-cubic nickel modelled by a Sutton[ndash ]Chen potential (1997) (7)
- Hydrogen trapped in Ben cluster cages: The atomic encapsulation option (2012) (7)
- Effects of random pinning on the potential energy landscape of a supercooled liquid. (2018) (7)
- Machine learning landscapes and predictions for patient outcomes (2017) (6)
- Geometry optimization for peptides and proteins: comparison of Cartesian and internal coordinates. (2007) (6)
- Energy Landscapes of Mini-Dumbbell DNA Octanucleotides. (2018) (6)
- Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations (2014) (6)
- H2 molecules encapsulated in extended Ben cluster cages: toward light-metal nanofoams for hydrogen storage. (2011) (6)
- Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes. (2019) (6)
- Harmonic superposition method for grand-canonical ensembles (2015) (6)
- Comment on "effect of potential energy distribution on the melting of clusters". (2001) (6)
- Skeletal rearrangements in clusters—III. Application of vibrational symmetry analyses (1989) (6)
- Optimal dimensionality reduction of Markov chains using graph transformation. (2020) (6)
- Density effects in a bulk binary Lennard-Jones system (2002) (6)
- Certification and the potential energy landscape. (2014) (6)
- Proton transfer pathways, energy landscape, and kinetics in creatine-water systems. (2014) (5)
- Exotic bilayer crystals in a strong magnetic field (2018) (5)
- Comment on “Relaxation of collective excitations in LJ-13 cluster” [J. Chem. Phys. 105, 3679 (1996)] (1997) (5)
- Design of a Kagome lattice from soft anisotropic particles. (2015) (5)
- EXPLORING THE ENERGY LANDSCAPE (2005) (5)
- Potential energy landscapes of tetragonal pyramid molecules (2016) (5)
- Nearly reducible finite Markov chains: Theory and algorithms. (2021) (5)
- Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification. (2016) (5)
- Designing hierarchical molecular complexity: icosahedra of addressable icosahedra (2018) (5)
- Electronic Structure of Clusters (2011) (5)
- Communication: optimal parameters for basin-hopping global optimization based on Tsallis statistics. (2014) (5)
- Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization (2021) (5)
- A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptide. (2019) (5)
- Qualitative models for the NMR chemical shifts of interstitial atoms in clusters (1991) (5)
- Chaotic dynamics near steep transition states (2012) (5)
- The Contribution of Backbone Electrostatic Repulsion to DNA Mechanical Properties Is Length Scale Dependent. (2019) (5)
- Protein energy landscape exploration with structure-based models. (2020) (4)
- Machine learning prediction for classification of outcomes in local minimisation (2017) (4)
- Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110} (2018) (4)
- Comparison of reaction pathways calculated by different algorithms for disilane and water trimer (1997) (4)
- Clusters of coarse-grained water molecules. (2014) (4)
- Computer Simulations of Peptides from the p53 DNA Binding Domain. (2009) (4)
- Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics. (2018) (4)
- Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications. (2020) (4)
- Numerical analysis of first-passage processes in finite Markov chains exhibiting metastability. (2021) (4)
- Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization. (2020) (4)
- Evaluating Geometric Definitions of Stacking for RNA Dinucleoside Monophosphates Using Molecular Mechanics Calculations. (2022) (4)
- Energy landscapes of a hairpin peptide including NMR chemical shift restraints. (2015) (3)
- Infrared spectra of argon clusters (1998) (3)
- Fragility and correlated dynamics in supercooled liquids. (2020) (3)
- Energy Landscape for the Membrane Fusion Pathway in Influenza A Hemagglutinin From Discrete Path Sampling (2020) (3)
- Beryllium cluster cages endohedrally doped by hydrogen: H2@Ben (8 ≤ n ≤ 14) (2012) (3)
- Molecule-doped rare gas clusters: structure and stability of Ar n NO(X 2 Pi 1/2, 3/2 ), n is less than or equal to 25, from new ab initio potential energy surfaces of ArNO (2000) (3)
- On the capacity and superposition of minima in neural network loss function landscapes (2022) (3)
- Global minima and energetics of Li + ( H 2 O ) n and Ca 2 + ( H 2 O ) n clusters for n 6 20 (2005) (3)
- Computational Studies of the Mechanical Stability for Single-Strand Break DNA. (2018) (3)
- Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses (2015) (3)
- Theoretical Predictions of Structure and Thermodynamics in the Large Cluster Regime (1996) (3)
- Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory (2015) (3)
- Gradient-line reaction paths for 1,2, H shift reactions in phosphinonitrene and formaldehyde, and H2 elimination from formaldehyde (1994) (3)
- Multifunnel Energy Landscapes for Phosphorylated Translation Repressor 4E-BP2 and Its Mutants (2019) (3)
- Comment on: Critical analysis of negative heat capacities in nanoclusters by Michaelian K. et al. Authors' reply (2008) (3)
- Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane (1996) (2)
- Elucidating the solution structure of the K-means cost function using energy landscape theory. (2022) (2)
- Development of ReaxFF Reactive Force Field for Aqueous Iron–Sulfur Clusters with Applications to Stability and Reactivity in Water (2021) (2)
- Surface Chirality Influences Molecular Rotation upon Desorption. (2021) (2)
- Graph transformation and shortest paths algorithms for finite Markov chains. (2021) (2)
- Flip rearrangement in the water pentamer: Analysis of electronic structure (2020) (2)
- Exploiting sparsity in free energy basin-hopping (2017) (2)
- Energy landscapes for a modified repulsive Weeks–Chandler–Andersen potential (2021) (2)
- Hybridization schemes for clusters (1989) (2)
- Relaxation dynamics of C 60 (1998) (2)
- Perspective: new insights from loss function landscapes of neural networks (2020) (2)
- Computational Investigation of RNA A-Bulges Related to the Microtubule-Associated Protein Tau Causing Frontotemporal Dementia and Parkinsonism. (2018) (2)
- Rotational Dynamics of Desorption: Methane and Ethane at Stepped and Kinked Platinum Surfaces (2021) (2)
- Structure, dynamics and thermodynamics of small particles and inorganic clusters (1993) (2)
- Dynamical Signatures of Multifunnel Energy Landscapes (2022) (2)
- The Energy Landscape Perspective: Encoding Structure and Function for Biomolecules (2022) (2)
- Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials. (2022) (2)
- Gradient paths of the reactions of electrophilic addition of HF to ethylene and 1,2 H-shift in H2PN (1995) (1)
- Publisher's Note: Pathways for dissociative methane chemisorption on Pt{110}-(1×2) [Phys. Rev. B 71, 113410 (2005)] (2005) (1)
- Energy landscapes and dynamics of xylo-nucleic acids. (2019) (1)
- Prediction of early unplanned intensive care (2017) (1)
- Path Integral Energy Landscapes for Water Dimer. (2018) (1)
- Some further restrictions on the geometries of transition states (1992) (1)
- Characterising the area under the curve loss function landscape (2022) (1)
- The energy landscapes of bidisperse particle assemblies on a sphere. (2021) (1)
- Author Correction: Nested sampling for physical scientists (2022) (1)
- Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods (2014) (1)
- Improving double-ended transition state searches for soft-matter systems. (2020) (1)
- Multireference perturbation study of ClF4 (2002) (1)
- Molecular Energy Landscapes of Hardware-Efficient Ansätze in Quantum Computing (2023) (1)
- Symmetry and density functionals (2005) (1)
- Equilibrium Molecular Thermodynamics from Kirkwood Sampling (2015) (1)
- Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential. (2019) (1)
- Energy Landscapes for Base-Flipping in a Model DNA Duplex (2022) (1)
- Stochastic paths controlling speed and dissipation. (2021) (1)
- Energy landscapes of ion clusters in isotropic quadrupolar and octupolar traps. (2012) (1)
- Ab initio calculation of molecular structure by expansion of the electron density (1994) (1)
- Minimal Design Principles for Icosahedral Virus Capsids (2021) (1)
- Trapping of hydrogen atoms inside small beryllium clusters and their ions (2016) (1)
- Dynamical properties of two- and three-dimensional colloidal clusters of six particles. (2016) (1)
- Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers (2020) (1)
- Enhancing Biomolecular Simulations with Hybrid Potentials Incorporating NMR Data (2022) (1)
- Covariant measurements of chaos in chemical reaction dynamics (2010) (0)
- Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage (2013) (0)
- Glasses and supercooled liquids (2004) (0)
- On the mechanism of polaritonic rate suppression from quantum transition paths (2023) (0)
- Research data supporting "Machine Learning Landscapes and Predictions for Patient Outcomes" (2017) (0)
- Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)]. (2015) (0)
- Chapter 3:Self-Assembly of Nanoclusters: An Energy Landscape Perspective (2011) (0)
- Research data supporting "Energy Landscapes and Persistent Minima" (2016) (0)
- M L ] 6 A pr 2 01 8 The Loss Surface of XOR Artificial Neural Networks (2018) (0)
- Exploiting Sequence-Dependent Rotamer Information in Global Optimization of Proteins (2022) (0)
- ORIENT version 4.8 (2009) (0)
- The role of vibrations in the kinetics of conformational isomerization of biomolecules and clusters (2005) (0)
- Research Data supporting "Pathways for diffusion in the potential energy landscape of the network glass former SiO2", J. Chem. Phys. 147 (2017) (2017) (0)
- How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers. (2015) (0)
- SYMMETRY OF TRANSITION VECTOR AND ITS CONSERVATION ALONG THE GRADIENT PATHOF BIMOLECULAR NUCLEOPHILIC SUBSTITUTION AT THE NITROGEN ATOM (1995) (0)
- Research data supporting [Defining and Quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems]. (2017) (0)
- Physics-Inspired Interpretability Of Machine Learning Models (2023) (0)
- Course 10: Energy Landscapes (2001) (0)
- Energy landscapes and basin sampling of bulk mixed oxide systems (2009) (0)
- Nested sampling for physical scientists (2022) (0)
- Design of self-assembling mesoscopic Goldberg polyhedra (2022) (0)
- Molecule-doped rare gas clusters : structure and stability of Ar n NO ( X 2 P 1 = 2 , 3 = 2 ) , n #-25 , from new ab initio potential energy surfaces of (2000) (0)
- Data set for "Decoupled Associative and Dissociative Processes in Strong yet Highly Dynamic Host-Guest Complexes" (2018) (0)
- Research Data supporting "Effects of random pinning on the potential energy landscape of a supercooled liquid", J. Chem. Phys. 149 , 114503 (2018) (2019) (0)
- Research data for MD Simulations of RNA CUG repeats (2015) (0)
- 0 20 53 74 v 2 2 3 Se p 20 02 The favoured cluster structures of model glass formers (2022) (0)
- INVITED ARTICLE Chaotic dynamics near steep transition states (2012) (0)
- Erratum: Conformational dynamics of capping protein and interaction partners: Simulation studies (2012) (0)
- Dynamic Diastereomerism on Chiral Surfaces (2022) (0)
- Species on Pt { 110 } ( 1 × 2 ) : Structure , Stability , and Thermal Chemistry (0)
- UTILIZING FORCE FIELD METHODS TO EXPLORE POTENTIAL ENERGY LANDSCAPES OF FLEXIBLE BIOMOLECULES (2012) (0)
- Kinetic Transition Networks for the Thomson Problem and Smale’s 7th Problem (2016) (0)
- Energy landscapes: from molecules and nanodevices to glasses and machine learning (2020) (0)
- A Coarse‐Graining of Energy Landscape of Proteins — structural stability of the most stable states (2004) (0)
- Energy landscapes and dynamics of glycine on Cu(110). (2017) (0)
- Competing Liquid and Crystal Phases in Bilayer Systems under High Magnetic Field (2018) (0)
- Triplet-encoded prebiotic RNA aminoacylation (2023) (0)
- Deposited in DRO : 26 September 2014 Version of attached le : Published Version Peer-review status of attached le : Peer-reviewed Citation for published item : (2014) (0)
- Research data supporting: "Conformational Energy Landscape of the Ritonavir Molecule" (2015) (0)
- The Mechanisms of Structural Transitions in Sodium Chloride Clusters (1998) (0)
- Exploring Energy Landscapes with Monte Carlo Methods (2003) (0)
- Energy Landscapes: An Overview (2001) (0)
- CONCERTED BREAKING OF TWO HYDROGEN BONDS IN WATER HEXAMER PRISM REVEALED FROM BROADBAND ROTATIONAL SPECTROSCOPY (2016) (0)
- Energy landscapes, self-assembly and viruses (2005) (0)
- Proline provides site-specific flexibility for in vivo collagen (2018) (0)
- Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface (2006) (0)
- Side-Chain Polarity Modulates the Intrinsic Conformational Landscape of Model Dipeptides (2021) (0)
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