| Year |
Citation |
Score |
| 2023 |
Wesołowski PA, Sieradzan AK, Winnicki MJ, Morgan JWR, Wales DJ. Energy landscapes for proteins described by the UNRES coarse-grained potential. Biophysical Chemistry. 303: 107107. PMID 37862761 DOI: 10.1016/j.bpc.2023.107107 |
0.321 |
|
| 2023 |
Collepardo-Guevara R, Joseph JA, Wales DJ. Energy landscapes and heat capacity signatures for peptides correlate with phase separation propensity. Qrb Discovery. 4: e7. PMID 37771761 DOI: 10.1017/qrd.2023.5 |
0.659 |
|
| 2022 |
Bone RA, Sharpe DJ, Wales DJ, Green JR. Stochastic paths controlling speed and dissipation. Physical Review. E. 106: 054151. PMID 36559408 DOI: 10.1103/PhysRevE.106.054151 |
0.654 |
|
| 2022 |
Furman D, Naumkin F, Wales DJ. Energy Landscapes of Carbon Clusters from Tight-Binding Quantum Potentials. The Journal of Physical Chemistry. A. PMID 35389225 DOI: 10.1021/acs.jpca.2c00834 |
0.686 |
|
| 2021 |
Moerman E, Furman D, Wales DJ. Development of ReaxFF Reactive Force Field for Aqueous Iron-Sulfur Clusters with Applications to Stability and Reactivity in Water. Journal of Chemical Information and Modeling. PMID 33617718 DOI: 10.1021/acs.jcim.0c01292 |
0.658 |
|
| 2020 |
Burton HGA, Wales DJ. Energy Landscapes for Electronic Structure. Journal of Chemical Theory and Computation. PMID 33369396 DOI: 10.1021/acs.jctc.0c00772 |
0.3 |
|
| 2020 |
Moerman E, Furman D, Wales DJ. Systematic Evaluation of ReaxFF Reactive Force Fields for Biochemical Applications. Journal of Chemical Theory and Computation. PMID 33337878 DOI: 10.1021/acs.jctc.0c01043 |
0.631 |
|
| 2020 |
Neelamraju S, Wales DJ, Gosavi S. Protein energy landscape exploration with structure-based models. Current Opinion in Structural Biology. 64: 145-151. PMID 32795948 DOI: 10.1016/J.Sbi.2020.07.003 |
0.403 |
|
| 2020 |
Röder K, Wales DJ. Improving double-ended transition state searches for soft-matter systems Journal of Chemical Physics. 153: 34104. PMID 32716181 DOI: 10.1063/5.0011829 |
0.328 |
|
| 2020 |
Sharpe DJ, Wales DJ. Efficient and exact sampling of transition path ensembles on Markovian networks. The Journal of Chemical Physics. 153: 024121. PMID 32668926 DOI: 10.1063/5.0012128 |
0.332 |
|
| 2020 |
Furman D, Wales DJ. A well-behaved theoretical framework for ReaxFF reactive force fields. The Journal of Chemical Physics. 153: 021102. PMID 32668915 DOI: 10.1063/5.0013906 |
0.688 |
|
| 2020 |
Sharpe DJ, Röder K, Wales DJ. Energy Landscapes of Deoxyxylo- and Xylo-Nucleic Acid Octamers. The Journal of Physical Chemistry. B. PMID 32336100 DOI: 10.1021/Acs.Jpcb.0C01420 |
0.387 |
|
| 2020 |
Swinburne TD, Wales DJ. Defining, Calculating, and Converging Observables of a Kinetic Transition Network. Journal of Chemical Theory and Computation. PMID 32155072 DOI: 10.1021/Acs.Jctc.9B01211 |
0.341 |
|
| 2020 |
Naumkin FY, Wales DJ. Counterion-Trapped-Molecules: From High Polarity and Enriched IR Spectra to Induced Isomerization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 31944545 DOI: 10.1002/Cphc.201901112 |
0.306 |
|
| 2019 |
Chakraborty D, Chebaro Y, Wales DJ. A multifunnel energy landscape encodes the competing α-helix and β-hairpin conformations for a designed peptide. Physical Chemistry Chemical Physics : Pccp. PMID 31854397 DOI: 10.1039/C9Cp04778F |
0.327 |
|
| 2019 |
Kang W, Jiang F, Wu YD, Wales DJ. Multifunnel energy landscapes for phosphorylated translation repressor 4E-BP2 and its mutants. Journal of Chemical Theory and Computation. PMID 31774674 DOI: 10.1021/Acs.Jctc.9B01042 |
0.367 |
|
| 2019 |
Furman D, Wales DJ. Transforming the Accuracy and Numerical Stability of ReaxFF Reactive Force Fields. The Journal of Physical Chemistry Letters. 10: 7215-7223. PMID 31682448 DOI: 10.1021/Acs.Jpclett.9B02810 |
0.691 |
|
| 2019 |
Vaillant CL, Wales DJ, Althorpe SC. Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics. The Journal of Physical Chemistry Letters. 10: 7300-7304. PMID 31682130 DOI: 10.1021/Acs.Jpclett.9B02951 |
0.378 |
|
| 2019 |
Xiao S, Sharpe DJ, Chakraborty D, Wales DJ. Energy Landscapes and Hybridization Pathways for DNA Hexamer Duplexes. The Journal of Physical Chemistry Letters. 6771-6779. PMID 31609632 DOI: 10.1021/Acs.Jpclett.9B02356 |
0.346 |
|
| 2019 |
Sutherland BJ, Olesen SW, Kusumaatmaja H, Morgan JWR, Wales DJ. Morphological analysis of chiral rod clusters from a coarse-grained single-site chiral potential. Soft Matter. PMID 31589219 DOI: 10.1039/C9Sm01343A |
0.36 |
|
| 2019 |
Sharpe DJ, Wales DJ. Identifying mechanistically distinct pathways in kinetic transition networks. The Journal of Chemical Physics. 151: 124101. PMID 31575205 DOI: 10.1063/1.5111939 |
0.369 |
|
| 2019 |
Griffiths M, Wales DJ. Nested basin-sampling. Journal of Chemical Theory and Computation. PMID 31557432 DOI: 10.1021/Acs.Jctc.9B00567 |
0.338 |
|
| 2019 |
Neelamraju S, Wales DJ, Gosavi S. Go-Kit: A Tool To Enable Energy Landscape Exploration of Proteins. Journal of Chemical Information and Modeling. PMID 30977648 DOI: 10.1021/Acs.Jcim.9B00007 |
0.344 |
|
| 2019 |
Chakraborty D, Wales DJ. Dynamics of an adenine-adenine RNA conformational switch from discrete path sampling. The Journal of Chemical Physics. 150: 125101. PMID 30927889 DOI: 10.1063/1.5070152 |
0.348 |
|
| 2019 |
Wales DJ, Lee AM. Structure and rearrangements of small trapped-ion clusters. Physical Review. a, Atomic, Molecular, and Optical Physics. 47: 380-393. PMID 9908932 DOI: 10.1103/Physreva.47.380 |
0.329 |
|
| 2019 |
Xu T, Bin X, Kirk SR, Wales DJ, Jenkins S. Flip rearrangement in the water pentamer: Analysis of electronic structure International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26124 |
0.358 |
|
| 2019 |
Röder K, Joseph JA, Husic BE, Wales DJ. Energy Landscapes for Proteins: From Single Funnels to Multifunctional Systems Advanced Theory and Simulations. 2: 1800175. DOI: 10.1002/ADTS.201800175 |
0.723 |
|
| 2018 |
Vaillant C, Althorpe SC, Wales DJ. Path Integral Energy Landscapes for Water Dimer. Journal of Chemical Theory and Computation. PMID 30550261 DOI: 10.1021/Acs.Jctc.8B00675 |
0.361 |
|
| 2018 |
Joseph JA, Chakraborty D, Wales DJ. Energy Landscape for Fold-Switching in Regulatory Protein RfaH. Journal of Chemical Theory and Computation. PMID 30537824 DOI: 10.1021/Acs.Jctc.8B00912 |
0.355 |
|
| 2018 |
Neelamraju S, Gosavi S, Wales DJ. Energy Landscape of the Designed Protein Top7. The Journal of Physical Chemistry. B. PMID 30495947 DOI: 10.1021/Acs.Jpcb.8B08499 |
0.335 |
|
| 2018 |
Joseph JA, Wales DJ. Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide. The Journal of Physical Chemistry. B. PMID 30433786 DOI: 10.1021/Acs.Jpcb.8B08371 |
0.325 |
|
| 2018 |
Röder K, Wales DJ. Mutational Basin-Hopping - Combined Structure and Sequence Optimisation for Biomolecules. The Journal of Physical Chemistry Letters. PMID 30299103 DOI: 10.1021/Acs.Jpclett.8B02839 |
0.344 |
|
| 2018 |
Röder K, Wales DJ. Analysis of the Ub to Ub-CR transition in ubiquitin. Biochemistry. PMID 30265521 DOI: 10.1021/Acs.Biochem.8B00770 |
0.315 |
|
| 2018 |
Niblett SP, de Souza VK, Jack RL, Wales DJ. Effects of random pinning on the potential energy landscape of a supercooled liquid. The Journal of Chemical Physics. 149: 114503. PMID 30243283 DOI: 10.1063/1.5042140 |
0.374 |
|
| 2018 |
Chow WY, Forman CJ, Bihan D, Puszkarska AM, Rajan R, Reid DG, Slatter DA, Colwell LJ, Wales DJ, Farndale RW, Duer MJ. Proline provides site-specific flexibility for in vivo collagen. Scientific Reports. 8: 13809. PMID 30218106 DOI: 10.1038/S41598-018-31937-X |
0.726 |
|
| 2018 |
Cole WTS, Yonder Ö, Sheikh AA, Fellers RS, Viant MR, Saykally RJ, Farrell JD, Wales DJ. Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics. The Journal of Physical Chemistry. A. PMID 30148958 DOI: 10.1021/Acs.Jpca.8B05777 |
0.322 |
|
| 2018 |
Röder K, Wales DJ. Predicting Pathways Between Distant Configurations for Biomolecules. Journal of Chemical Theory and Computation. PMID 29965756 DOI: 10.1021/Acs.Jctc.8B00370 |
0.301 |
|
| 2018 |
Vaillant CL, Wales DJ, Althorpe SC. Tunneling splittings from path-integral molecular dynamics using a Langevin thermostat. The Journal of Chemical Physics. 148: 234102. PMID 29935506 DOI: 10.1063/1.5029258 |
0.367 |
|
| 2018 |
Röder K, Wales DJ. Evolved Minimal Frustration in Multifunctional Biomolecules. The Journal of Physical Chemistry. B. PMID 29799199 DOI: 10.1021/Acs.Jpcb.8B03632 |
0.407 |
|
| 2018 |
Klimavicz JS, Röder K, Wales DJ. The energy landscapes of mini-dumbbell DNA octanucleotides. Journal of Chemical Theory and Computation. PMID 29792700 DOI: 10.1021/Acs.Jctc.8B00262 |
0.332 |
|
| 2018 |
Trombach L, Hoy RS, Wales DJ, Schwerdtfeger P. From sticky-hard-sphere to Lennard-Jones-type clusters. Physical Review. E. 97: 043309. PMID 29758765 DOI: 10.1103/Physreve.97.043309 |
0.329 |
|
| 2018 |
Wales DJ. Exploring Energy Landscapes. Annual Review of Physical Chemistry. 69: 401-425. PMID 29677468 DOI: 10.1146/Annurev-Physchem-050317-021219 |
0.441 |
|
| 2018 |
Röder K, Wales DJ. Energy landscapes for the aggregation of Aβ. Journal of the American Chemical Society. PMID 29482324 DOI: 10.1021/Jacs.7B12896 |
0.325 |
|
| 2018 |
Schebarchov D, Baletto F, Wales DJ. Structure, thermodynamics, and rearrangement mechanisms in gold clusters-insights from the energy landscapes framework. Nanoscale. 10: 2004-2016. PMID 29319705 DOI: 10.1039/C7Nr07123J |
0.454 |
|
| 2018 |
Niblett SP, Biedermann M, Wales DJ, de Souza VK. Pathways for diffusion in the potential energy landscape of the network glass former SiO. The Journal of Chemical Physics. 147: 152726. PMID 29055343 DOI: 10.1063/1.5005924 |
0.328 |
|
| 2018 |
Hernández-Rojas J, Calvo F, Niblett S, Wales DJ. Dynamics and thermodynamics of the coronene octamer described by coarse-grained potentials. Physical Chemistry Chemical Physics : Pccp. 19: 1884-1895. PMID 28009856 DOI: 10.1039/C6Cp07671H |
0.442 |
|
| 2018 |
Fejer SN, Mantell RG, Wales DJ. Designing hierarchical molecular complexity: icosahedra of addressable icosahedra Molecular Physics. 116: 2954-2964. DOI: 10.1080/00268976.2018.1439190 |
0.334 |
|
| 2017 |
Chakraborty D, Wales DJ. Energy Landscape and Pathways for Transitions Between Watson-Crick and Hoogsteen Base Pairing in DNA. The Journal of Physical Chemistry Letters. PMID 29240425 DOI: 10.1021/Acs.Jpclett.7B01933 |
0.346 |
|
| 2017 |
Cragnolini T, Chakraborty D, Šponer J, Derreumaux P, Pasquali S, Wales DJ. Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch. The Journal of Chemical Physics. 147: 152715. PMID 29055346 DOI: 10.1063/1.4997377 |
0.366 |
|
| 2017 |
Eckhoff M, Schebarchov D, Wales DJ. Structure and Thermodynamics of Metal Clusters on Atomically Smooth Substrates. The Journal of Physical Chemistry Letters. PMID 29043810 DOI: 10.1021/Acs.Jpclett.7B02543 |
0.374 |
|
| 2017 |
Morgan JWR, Mehta D, Wales DJ. Properties of kinetic transition networks for atomic clusters and glassy solids. Physical Chemistry Chemical Physics : Pccp. PMID 28900644 DOI: 10.1039/C7Cp03346J |
0.366 |
|
| 2017 |
Griffiths M, Niblett SP, Wales DJ. Optimal Alignment of Structures for Finite and Periodic Systems. Journal of Chemical Theory and Computation. PMID 28841314 DOI: 10.1021/Acs.Jctc.7B00543 |
0.324 |
|
| 2017 |
Appel EA, Biedermann F, Hoogland D, Del Barrio J, Driscoll MD, Hay S, Wales DJ, Scherman OA. Decoupled Associative and Dissociative Processesin Strong yet Highly Dynamic Host-Guest Complexes. Journal of the American Chemical Society. PMID 28661667 DOI: 10.1021/Jacs.7B04821 |
0.301 |
|
| 2017 |
Sacchi M, Wales DJ, Jenkins SJ. Energy landscapes and dynamics of glycine on Cu(110). Physical Chemistry Chemical Physics : Pccp. 19: 16600-16605. PMID 28657633 DOI: 10.1039/C7Cp02716H |
0.318 |
|
| 2017 |
Joseph JA, Röder K, Chakraborty D, Mantell RG, Wales DJ. Exploring biomolecular energy landscapes. Chemical Communications (Cambridge, England). PMID 28489083 DOI: 10.1039/C7Cc02413D |
0.406 |
|
| 2017 |
Wales DJ. Decoding heat capacity features from the energy landscape. Physical Review. E. 95: 030105. PMID 28415307 DOI: 10.1103/Physreve.95.030105 |
0.442 |
|
| 2017 |
Souza VKd, Stevenson JD, Niblett SP, Farrell JD, Wales DJ. Defining and quantifying frustration in the energy landscape: Applications to atomic and molecular clusters, biomolecules, jammed and glassy systems Journal of Chemical Physics. 146: 124103-124103. PMID 28388104 DOI: 10.1063/1.4977794 |
0.344 |
|
| 2017 |
Ballard AJ, Das R, Martiniani S, Mehta D, Sagun L, Stevenson JD, Wales DJ. Energy landscapes for machine learning. Physical Chemistry Chemical Physics : Pccp. PMID 28367548 DOI: 10.1039/C7Cp01108C |
0.777 |
|
| 2017 |
Wales DJ. Atomic clusters with addressable complexity. The Journal of Chemical Physics. 146: 054306. PMID 28178805 DOI: 10.1063/1.4974838 |
0.447 |
|
| 2017 |
Röder K, Wales DJ. Transforming the Energy Landscape of a Coiled-Coil Peptide via Point Mutations. Journal of Chemical Theory and Computation. PMID 28177620 DOI: 10.1021/Acs.Jctc.7B00024 |
0.331 |
|
| 2017 |
Hernández-Rojas J, Calvo F, Wales DJ. Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters. Physical Chemistry Chemical Physics : Pccp. 18: 13736-40. PMID 27055581 DOI: 10.1039/C6Cp00592F |
0.38 |
|
| 2017 |
Rommel JB, Wales DJ. Kinetics of Molecular Diffusion and Self-Assembly: Glycine on Cu{110} The Journal of Physical Chemistry C. 122: 782-797. DOI: 10.1021/Acs.Jpcc.7B06847 |
0.339 |
|
| 2017 |
Sutherland-Cash KH, Mantell RG, Wales DJ. Exploiting sparsity in free energy basin-hopping Chemical Physics Letters. 685: 288-293. DOI: 10.1016/J.Cplett.2017.07.081 |
0.301 |
|
| 2017 |
Das R, Wales DJ. Machine learning prediction for classification of outcomes in local minimisation Chemical Physics Letters. 667: 158-164. DOI: 10.1016/J.Cplett.2016.11.031 |
0.353 |
|
| 2016 |
Mantell RG, Pitt CE, Wales DJ. GPU-Accelerated Exploration of Biomolecular Energy Landscapes. Journal of Chemical Theory and Computation. 12: 6182-6191. PMID 27951669 DOI: 10.1021/Acs.Jctc.6B00934 |
0.364 |
|
| 2016 |
Chakraborty D, Wales DJ. Probing helical transitions in a DNA duplex. Physical Chemistry Chemical Physics : Pccp. PMID 27942647 DOI: 10.1039/C6Cp06309H |
0.351 |
|
| 2016 |
Joseph JA, Whittleston CS, Wales DJ. Structure, Thermodynamics and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification. Journal of Chemical Theory and Computation. PMID 27809512 DOI: 10.1021/Acs.Jctc.6B00734 |
0.387 |
|
| 2016 |
Husic BE, Schebarchov D, Wales DJ. Impurity effects on solid-solid transitions in atomic clusters. Nanoscale. PMID 27775141 DOI: 10.1039/C6Nr06299G |
0.754 |
|
| 2016 |
Stadlbauer P, Mazzanti L, Cragnolini T, Wales DJ, Derreumaux P, Pasquali S, Sponer J. Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding of Human Telomeric G-Quadruplexes. Journal of Chemical Theory and Computation. PMID 27767303 DOI: 10.1021/Acs.Jctc.6B00667 |
0.321 |
|
| 2016 |
Martiniani S, Schrenk KJ, Stevenson JD, Wales DJ, Frenkel D. Structural analysis of high-dimensional basins of attraction. Physical Review. E. 94: 031301. PMID 27739758 DOI: 10.1103/Physreve.94.031301 |
0.783 |
|
| 2016 |
Hernández-Rojas J, Chakrabarti D, Wales DJ. Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions. Physical Chemistry Chemical Physics : Pccp. 18: 26579-26585. PMID 27722275 DOI: 10.1039/C6Cp03085H |
0.707 |
|
| 2016 |
Xu T, Farrell J, Xu Y, Momen R, Kirk SR, Jenkins S, Wales DJ. QTAIM and stress tensor interpretation of the (H2 O)5 potential energy surface. Journal of Computational Chemistry. PMID 27696459 DOI: 10.1002/Jcc.24498 |
0.331 |
|
| 2016 |
Mehta D, Chen J, Chen DZ, Kusumaatmaja H, Wales DJ. Kinetic Transition Networks for the Thomson Problem and Smale's Seventh Problem. Physical Review Letters. 117: 028301. PMID 27447530 DOI: 10.1103/Physrevlett.117.028301 |
0.314 |
|
| 2016 |
Sarka J, Császár AG, Althorpe SC, Wales DJ, Mátyus E. Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations. Physical Chemistry Chemical Physics : Pccp. PMID 27390887 DOI: 10.1039/C6Cp03062A |
0.333 |
|
| 2016 |
Paquay S, Kusumaatmaja H, Wales DJ, Zandi R, van der Schoot P. Energetically favoured defects in dense packings of particles on spherical surfaces. Soft Matter. PMID 27263532 DOI: 10.1039/C6Sm00489J |
0.334 |
|
| 2016 |
Cole WT, Farrell JD, Wales DJ, Saykally RJ. Structure and torsional dynamics of the water octamer from THz laser spectroscopy near 215 μm. Science (New York, N.Y.). 352: 1194-7. PMID 27257252 DOI: 10.1126/Science.Aad8625 |
0.357 |
|
| 2016 |
Chakraborty D, Sengupta N, Wales DJ. Conformational Energy Landscape of the Ritonavir Molecule. The Journal of Physical Chemistry. B. PMID 27123749 DOI: 10.1021/Acs.Jpcb.5B12272 |
0.344 |
|
| 2016 |
Fačkovec B, Morgan JW, Wales DJ. Dynamical properties of two- and three-dimensional colloidal clusters of six particles. Physical Chemistry Chemical Physics : Pccp. 18: 12725-32. PMID 27098768 DOI: 10.1039/C6Cp00677A |
0.421 |
|
| 2016 |
Ballard AJ, Stevenson JD, Das R, Wales DJ. Energy landscapes for a machine learning application to series data. The Journal of Chemical Physics. 144: 124119. PMID 27036439 DOI: 10.1063/1.4944672 |
0.336 |
|
| 2016 |
Mátyus E, Wales DJ, Althorpe SC. Quantum tunneling splittings from path-integral molecular dynamics. The Journal of Chemical Physics. 144: 114108. PMID 27004863 DOI: 10.1063/1.4943867 |
0.34 |
|
| 2016 |
Richardson JO, Pérez C, Lobsiger S, Reid AA, Temelso B, Shields GC, Kisiel Z, Wales DJ, Pate BH, Althorpe SC. Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science (New York, N.Y.). 351: 1310-3. PMID 26989250 DOI: 10.1126/Science.Aae0012 |
0.315 |
|
| 2016 |
Martiniani S, Schrenk KJ, Stevenson JD, Wales DJ, Frenkel D. Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 93: 012906. PMID 26871142 DOI: 10.1103/Physreve.93.012906 |
0.787 |
|
| 2016 |
Carr JM, Mazauric D, Cazals F, Wales DJ. Energy landscapes and persistent minima. The Journal of Chemical Physics. 144: 054109. PMID 26851910 DOI: 10.1063/1.4941052 |
0.401 |
|
| 2016 |
Salamon P, Wales D, Segall A, Lai YA, Schön JC, Hoffmann KH, Andresen B. Rate constants, timescales, and free energy barriers Journal of Non-Equilibrium Thermodynamics. 41: 13-18. DOI: 10.1515/Jnet-2015-0038 |
0.391 |
|
| 2016 |
Niblett SP, De Souza VK, Stevenson JD, Wales DJ. Dynamics of a molecular glass former: Energy landscapes for diffusion in ortho-terphenyl Journal of Chemical Physics. 145. DOI: 10.1063/1.4954324 |
0.386 |
|
| 2016 |
Yoshida Y, Sato H, Morgan JWR, Wales DJ. Potential energy landscapes of tetragonal pyramid molecules Chemical Physics Letters. 664: 5-9. DOI: 10.1016/J.Cplett.2016.09.058 |
0.352 |
|
| 2016 |
Naumkin F, Wales D. Trapping of hydrogen atoms inside small beryllium clusters and their ions Chemical Physics Letters. 659: 282-288. DOI: 10.1016/J.Cplett.2016.07.054 |
0.347 |
|
| 2015 |
Mehta D, Chen T, Morgan JW, Wales DJ. Response to "Comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)]. The Journal of Chemical Physics. 143: 247102. PMID 26723713 DOI: 10.1063/1.4939011 |
0.308 |
|
| 2015 |
Calvo F, Schebarchov D, Wales DJ. Grand and semi-grand canonical basin-hopping. Journal of Chemical Theory and Computation. PMID 26669731 DOI: 10.1021/Acs.Jctc.5B00962 |
0.402 |
|
| 2015 |
Smeeton LC, Farrell JD, Oakley MT, Wales DJ, Johnston RL. Structures and Energy Landscapes of Hydrated Sulfate Clusters. Journal of Chemical Theory and Computation. 11: 2377-84. PMID 26574432 DOI: 10.1021/Acs.Jctc.5B00151 |
0.407 |
|
| 2015 |
Shang C, Philpott JM, Bampos N, Barker PD, Wales DJ. How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers. Physical Chemistry Chemical Physics : Pccp. PMID 26411489 DOI: 10.1039/C5Cp04636J |
0.338 |
|
| 2015 |
Fačkovec B, Vanden-Eijnden E, Wales DJ. Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling. The Journal of Chemical Physics. 143: 044119. PMID 26233119 DOI: 10.1063/1.4926940 |
0.332 |
|
| 2015 |
Ying Chow W, Bihan D, Forman CJ, Slatter DA, Reid DG, Wales DJ, Farndale RW, Duer MJ. Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix. Scientific Reports. 5: 12556. PMID 26220399 DOI: 10.1038/Srep12556 |
0.602 |
|
| 2015 |
Fejer SN, Wales DJ. Design of a Kagome lattice from soft anisotropic particles. Soft Matter. PMID 26212130 DOI: 10.1039/C5Sm01191D |
0.363 |
|
| 2015 |
Carr JM, Whittleston CS, Wade DC, Wales DJ. Energy landscapes of a hairpin peptide including NMR chemical shift restraints. Physical Chemistry Chemical Physics : Pccp. PMID 26186565 DOI: 10.1039/C5Cp01259G |
0.406 |
|
| 2015 |
Mehta D, Chen T, Morgan JW, Wales DJ. Exploring the potential energy landscape of the Thomson problem via Newton homotopies. The Journal of Chemical Physics. 142: 194113. PMID 26001453 DOI: 10.1063/1.4921163 |
0.312 |
|
| 2015 |
Chebaro Y, Ballard AJ, Chakraborty D, Wales DJ. Intrinsically disordered energy landscapes. Scientific Reports. 5: 10386. PMID 25999294 DOI: 10.1038/Srep10386 |
0.363 |
|
| 2015 |
Schebarchov D, Wales DJ. Quasi-combinatorial energy landscapes for nanoalloy structure optimisation. Physical Chemistry Chemical Physics : Pccp. PMID 25970479 DOI: 10.1039/C5Cp01198A |
0.366 |
|
| 2015 |
Somani S, Okamoto Y, Ballard AJ, Wales DJ. Equilibrium molecular thermodynamics from Kirkwood sampling. The Journal of Physical Chemistry. B. 119: 6155-69. PMID 25915525 DOI: 10.1021/Acs.Jpcb.5B01800 |
0.339 |
|
| 2015 |
Wales DJ. Perspective: Insight into reaction coordinates and dynamics from the potential energy landscape. The Journal of Chemical Physics. 142: 130901. PMID 25854218 DOI: 10.1063/1.4916307 |
0.433 |
|
| 2015 |
Sutherland-Cash KH, Wales DJ, Chakrabarti D. Free energy basin-hopping Chemical Physics Letters. 625: 1-4. DOI: 10.1016/J.Cplett.2015.02.015 |
0.736 |
|
| 2015 |
Ballard AJ, Martiniani S, Stevenson JD, Somani S, Wales DJ. Exploiting the potential energy landscape to sample free energy Wiley Interdisciplinary Reviews: Computational Molecular Science. 5: 273-289. DOI: 10.1002/Wcms.1217 |
0.359 |
|
| 2014 |
Chill ST, Stevenson J, Ruehle V, Shang C, Xiao P, Farrell JD, Wales DJ, Henkelman G. Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems. Journal of Chemical Theory and Computation. 10: 5476-82. PMID 26583230 DOI: 10.1021/Ct5008718 |
0.352 |
|
| 2014 |
Lever G, Cole DJ, Lonsdale R, Ranaghan KE, Wales DJ, Mulholland AJ, Skylaris CK, Payne MC. Large-Scale Density Functional Theory Transition State Searching in Enzymes. The Journal of Physical Chemistry Letters. 5: 3614-9. PMID 26278727 DOI: 10.1021/Jz5018703 |
0.335 |
|
| 2014 |
Ballard AJ, Wales DJ. Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations. Journal of Chemical Theory and Computation. 10: 5599-5605. PMID 25512744 DOI: 10.1021/Ct500797A |
0.338 |
|
| 2014 |
Chakraborty D, Collepardo-Guevara R, Wales DJ. Energy landscapes, folding mechanisms, and kinetics of RNA tetraloop hairpins. Journal of the American Chemical Society. 136: 18052-61. PMID 25453221 DOI: 10.1021/Ja5100756 |
0.691 |
|
| 2014 |
Lu Q, Kim J, Farrell JD, Wales DJ, Straub JE. Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method. The Journal of Chemical Physics. 141: 18C525. PMID 25399190 DOI: 10.1063/1.4896513 |
0.343 |
|
| 2014 |
Schebarchov D, Wales DJ. Structure prediction for multicomponent materials using biminima. Physical Review Letters. 113: 156102. PMID 25375724 DOI: 10.1103/Physrevlett.113.156102 |
0.347 |
|
| 2014 |
Belenguer AM, Lampronti GI, Wales DJ, Sanders JK. Direct observation of intermediates in a thermodynamically controlled solid-state dynamic covalent reaction. Journal of the American Chemical Society. 136: 16156-66. PMID 25314624 DOI: 10.1021/Ja500707Z |
0.35 |
|
| 2014 |
Mehta D, Chen T, Hauenstein JD, Wales DJ. Communication: Newton homotopies for sampling stationary points of potential energy landscapes. The Journal of Chemical Physics. 141: 121104. PMID 25273404 DOI: 10.1063/1.4896657 |
0.332 |
|
| 2014 |
Shang C, Wales DJ. Communication: optimal parameters for basin-hopping global optimization based on Tsallis statistics. The Journal of Chemical Physics. 141: 071101. PMID 25149766 DOI: 10.1063/1.4893344 |
0.325 |
|
| 2014 |
Morgan JW, Wales DJ. Energy landscapes of planar colloidal clusters. Nanoscale. 6: 10717-26. PMID 25095731 DOI: 10.1039/C4Nr02670E |
0.455 |
|
| 2014 |
Arcella A, Portella G, Collepardo-Guevara R, Chakraborty D, Wales DJ, Orozco M. Structure and properties of DNA in apolar solvents. The Journal of Physical Chemistry. B. 118: 8540-8. PMID 24968001 DOI: 10.1021/Jp503816R |
0.641 |
|
| 2014 |
Mehta D, Hughes C, Kastner M, Wales DJ. Potential energy landscape of the two-dimensional XY model: higher-index stationary points. The Journal of Chemical Physics. 140: 224503. PMID 24929403 DOI: 10.1063/1.4880417 |
0.383 |
|
| 2014 |
Mehta D, Hauenstein JD, Wales DJ. Certification and the potential energy landscape. The Journal of Chemical Physics. 140: 224114. PMID 24929381 DOI: 10.1063/1.4881638 |
0.328 |
|
| 2014 |
Hughes C, Mehta D, Wales DJ. An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians. The Journal of Chemical Physics. 140: 194104. PMID 24852527 DOI: 10.1063/1.4875697 |
0.335 |
|
| 2014 |
Fejer SN, Chakrabarti D, Kusumaatmaja H, Wales DJ. Design principles for Bernal spirals and helices with tunable pitch. Nanoscale. 6: 9448-56. PMID 24838999 DOI: 10.1039/C4Nr00324A |
0.678 |
|
| 2014 |
Farrell JD, Wales DJ. Clusters of coarse-grained water molecules. The Journal of Physical Chemistry. A. 118: 7338-48. PMID 24576262 DOI: 10.1021/Jp4119666 |
0.395 |
|
| 2014 |
Ivchenko O, Whittleston CS, Carr JM, Imhof P, Goerke S, Bachert P, Wales DJ. Proton transfer pathways, energy landscape, and kinetics in creatine-water systems. The Journal of Physical Chemistry. B. 118: 1969-75. PMID 24476099 DOI: 10.1021/Jp410172K |
0.359 |
|
| 2014 |
Barz B, Wales DJ, Strodel B. A kinetic approach to the sequence-aggregation relationship in disease-related protein assembly. The Journal of Physical Chemistry. B. 118: 1003-11. PMID 24401100 DOI: 10.1021/Jp412648U |
0.608 |
|
| 2014 |
Wales DJ, Salamon P. Observation time scale, free-energy landscapes, and molecular symmetry. Proceedings of the National Academy of Sciences of the United States of America. 111: 617-22. PMID 24374625 DOI: 10.1073/Pnas.1319599111 |
0.433 |
|
| 2014 |
Mochizuki K, Whittleston CS, Somani S, Kusumaatmaja H, Wales DJ. A conformational factorisation approach for estimating the binding free energies of macromolecules. Physical Chemistry Chemical Physics : Pccp. 16: 2842-53. PMID 24213246 DOI: 10.1039/C3Cp53537A |
0.359 |
|
| 2014 |
Chakrabarti D, Kusumaatmaja H, Rühle V, Wales DJ. Exploring energy landscapes: from molecular to mesoscopic systems. Physical Chemistry Chemical Physics : Pccp. 16: 5014-25. PMID 24067895 DOI: 10.1039/C3Cp52603H |
0.717 |
|
| 2014 |
Martiniani S, Stevenson JD, Wales DJ, Frenkel D. Superposition enhanced nested sampling Physical Review X. 4. DOI: 10.1103/Physrevx.4.031034 |
0.479 |
|
| 2014 |
Cragnolini T, Sutherland-Cash KH, Wales D, Pasquali S, Derreumaux P. Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods Biophysical Journal. 106: 256a. DOI: 10.1016/J.Bpj.2013.11.1505 |
0.397 |
|
| 2013 |
Rühle V, Kusumaatmaja H, Chakrabarti D, Wales DJ. Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules. Journal of Chemical Theory and Computation. 9: 4026-34. PMID 26592398 DOI: 10.1021/Ct400403Y |
0.715 |
|
| 2013 |
Schebarchov D, Wales DJ. Communication: a new paradigm for structure prediction in multicomponent systems. The Journal of Chemical Physics. 139: 221101. PMID 24329047 DOI: 10.1063/1.4843956 |
0.325 |
|
| 2013 |
Mehta D, Hughes C, Schröck M, Wales DJ. Potential energy landscapes for the 2D XY model: minima, transition states, and pathways. The Journal of Chemical Physics. 139: 194503. PMID 24320335 DOI: 10.1063/1.4830400 |
0.393 |
|
| 2013 |
Somani S, Wales DJ. Energy landscapes and global thermodynamics for alanine peptides. The Journal of Chemical Physics. 139: 121909. PMID 24089721 DOI: 10.1063/1.4813627 |
0.414 |
|
| 2013 |
Forman CJ, Fejer SN, Chakrabarti D, Barker PD, Wales DJ. Local frustration determines molecular and macroscopic helix structures. The Journal of Physical Chemistry. B. 117: 7918-28. PMID 23724893 DOI: 10.1021/Jp4040503 |
0.689 |
|
| 2013 |
Kusumaatmaja H, Wales DJ. Defect motifs for constant mean curvature surfaces. Physical Review Letters. 110: 165502. PMID 23679616 DOI: 10.1103/Physrevlett.110.165502 |
0.379 |
|
| 2013 |
Asenjo D, Stevenson JD, Wales DJ, Frenkel D. Visualizing basins of attraction for different minimization algorithms. The Journal of Physical Chemistry. B. 117: 12717-23. PMID 23659176 DOI: 10.1021/Jp312457A |
0.453 |
|
| 2013 |
Mehta D, Hauenstein JD, Wales DJ. Communication: Certifying the potential energy landscape. The Journal of Chemical Physics. 138: 171101. PMID 23656107 DOI: 10.1063/1.4803162 |
0.386 |
|
| 2013 |
Oakley MT, Johnston RL, Wales DJ. Symmetrisation schemes for global optimisation of atomic clusters. Physical Chemistry Chemical Physics : Pccp. 15: 3965-76. PMID 23389762 DOI: 10.1039/C3Cp44332A |
0.416 |
|
| 2013 |
Morgan JW, Chakrabarti D, Dorsaz N, Wales DJ. Designing a Bernal spiral from patchy colloids. Acs Nano. 7: 1246-56. PMID 23346977 DOI: 10.1021/Nn304677T |
0.695 |
|
| 2013 |
Farrell JD, Lines C, Shepherd JJ, Chakrabarti D, Miller MA, Wales DJ. Energy landscapes, structural topologies and rearrangement mechanisms in clusters of dipolar particles Soft Matter. 9: 5407-5416. DOI: 10.1039/C3Sm50711D |
0.721 |
|
| 2013 |
Olesen SW, Fejer SN, Chakrabarti D, Wales DJ. A left-handed building block self-assembles into right- and left-handed helices Rsc Advances. 3: 12905-12908. DOI: 10.1039/C3Ra41813H |
0.656 |
|
| 2013 |
Rühle V, Kusumaatmaja H, Chakrabarti D, Wales DJ. Exploring energy landscapes: Metrics, pathways, and normal-mode analysis for rigid-body molecules Journal of Chemical Theory and Computation. 9: 4026-4034. DOI: 10.1021/ct400403y |
0.66 |
|
| 2013 |
Wales DJ. Surveying a complex potential energy landscape: Overcoming broken ergodicity using basin-sampling Chemical Physics Letters. 584: 1-9. DOI: 10.1016/J.Cplett.2013.07.066 |
0.449 |
|
| 2012 |
Kusumaatmaja H, Whittleston CS, Wales DJ. A Local Rigid Body Framework for Global Optimization of Biomolecules. Journal of Chemical Theory and Computation. 8: 5159-65. PMID 26593205 DOI: 10.1021/Ct3004589 |
0.329 |
|
| 2012 |
Wales DJ, Carr JM. Quasi-Continuous Interpolation Scheme for Pathways between Distant Configurations. Journal of Chemical Theory and Computation. 8: 5020-34. PMID 26593194 DOI: 10.1021/Ct3004832 |
0.379 |
|
| 2012 |
Sacchi M, Wales DJ, Jenkins SJ. Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100} Physical Chemistry Chemical Physics. 14: 15879-15887. PMID 23092950 DOI: 10.1039/C2Cp42345F |
0.362 |
|
| 2012 |
Wales DJ. Decoding the energy landscape: extracting structure, dynamics and thermodynamics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 370: 2877-99. PMID 22615466 DOI: 10.1098/Rsta.2011.0208 |
0.467 |
|
| 2012 |
Saykally RJ, Wales DJ. Chemistry. Pinning down the water hexamer. Science (New York, N.Y.). 336: 814-5. PMID 22605742 DOI: 10.1126/Science.1222007 |
0.319 |
|
| 2012 |
Wales DJ, Head-Gordon T. Evolution of the potential energy landscape with static pulling force for two model proteins. The Journal of Physical Chemistry. B. 116: 8394-411. PMID 22432920 DOI: 10.1021/Jp211806Z |
0.356 |
|
| 2012 |
Calvo F, Doye JP, Wales DJ. Energy landscapes of colloidal clusters: thermodynamics and rearrangement mechanisms. Nanoscale. 4: 1085-100. PMID 21979056 DOI: 10.1039/C1Nr10679A |
0.421 |
|
| 2012 |
Oakley MT, Wales DJ, Johnston RL. The Effect of Nonnative Interactions on the Energy Landscapes of Frustrated Model Proteins Journal of Atomic, Molecular, and Optical Physics. 2012: 1-9. DOI: 10.1155/2012/192613 |
0.395 |
|
| 2012 |
Green JR, Hofer TS, Wales DJ, Berry RS. Chaotic dynamics near steep transition states Molecular Physics. 110: 1839-1848. DOI: 10.1080/00268976.2012.684894 |
0.745 |
|
| 2012 |
Calvo F, Naumkin FY, Wales DJ. Nuclear quantum effects on the stability of cationic neon clusters Chemical Physics Letters. 551: 38-41. DOI: 10.1016/J.Cplett.2012.09.013 |
0.414 |
|
| 2012 |
Naumkin FY, Wales DJ. Hydrogen trapped in Be n cluster cages: The atomic encapsulation option Chemical Physics Letters. 545: 44-49. DOI: 10.1016/J.Cplett.2012.07.027 |
0.323 |
|
| 2012 |
Sacchi M, Wales DJ, Jenkins SJ. Bond-selective energy redistribution in the chemisorption of CH 3D and CD 3H on Pt{110}-(1×2): A first-principles molecular dynamics study Computational and Theoretical Chemistry. 990: 144-151. DOI: 10.1016/J.Comptc.2011.11.048 |
0.33 |
|
| 2012 |
Naumkin FY, Wales DJ. Beryllium cluster cages endohedrally doped by hydrogen: H 2@Be n (8 ≤ n ≤ 14) International Journal of Quantum Chemistry. 112: 3068-3075. DOI: 10.1002/Qua.24235 |
0.363 |
|
| 2011 |
Green JR, Hofer TS, Berry RS, Wales DJ. Characterizing molecular motion in H2O and H3O+ with dynamical instability statistics. The Journal of Chemical Physics. 135: 184307. PMID 22088065 DOI: 10.1063/1.3658642 |
0.746 |
|
| 2011 |
Chakrabarti D, Totton TS, Kraft M, Wales DJ. A survey of the potential energy surface for the (benzene)13 cluster. Physical Chemistry Chemical Physics : Pccp. 13: 21362-6. PMID 22033556 DOI: 10.1039/C1Cp22220A |
0.732 |
|
| 2011 |
Naumkin FY, Wales DJ. H2 molecules encapsulated in extended Ben cluster cages: toward light-metal nanofoams for hydrogen storage. The Journal of Physical Chemistry. A. 115: 12105-10. PMID 21999658 DOI: 10.1021/Jp206869G |
0.349 |
|
| 2011 |
Calvo F, Naumkin FY, Wales DJ. Interplay between charge and vibrational delocalization in cationic helium clusters. The Journal of Chemical Physics. 135: 124308. PMID 21974523 DOI: 10.1063/1.3641895 |
0.379 |
|
| 2011 |
Acosta-Gutiérrez S, Hernández-Rojas J, Bretón J, Llorente JM, Wales DJ. Physical properties of small water clusters in low and moderate electric fields. The Journal of Chemical Physics. 135: 124303. PMID 21974518 DOI: 10.1063/1.3640804 |
0.359 |
|
| 2011 |
Richardson JO, Althorpe SC, Wales DJ. Instanton calculations of tunneling splittings for water dimer and trimer. The Journal of Chemical Physics. 135: 124109. PMID 21974514 DOI: 10.1063/1.3640429 |
0.351 |
|
| 2011 |
Oakley MT, Wales DJ, Johnston RL. Energy landscape and global optimization for a frustrated model protein. The Journal of Physical Chemistry. B. 115: 11525-9. PMID 21866973 DOI: 10.1021/Jp207246M |
0.361 |
|
| 2011 |
Frenkel D, Wales DJ. Colloidal self-assembly: designed to yield. Nature Materials. 10: 410-1. PMID 21602872 DOI: 10.1038/Nmat3037 |
0.554 |
|
| 2011 |
Klenin K, Strodel B, Wales DJ, Wenzel W. Modelling proteins: conformational sampling and reconstruction of folding kinetics. Biochimica Et Biophysica Acta. 1814: 977-1000. PMID 20851219 DOI: 10.1016/J.Bbapap.2010.09.006 |
0.623 |
|
| 2011 |
Chakrabarti D, Wales DJ. Coupled linear and rotary motion in supramolecular helix handedness inversion Soft Matter. 7: 2325-2328. DOI: 10.1039/C0Sm01507E |
0.666 |
|
| 2011 |
Fejer SN, Chakrabarti D, Wales DJ. Self-Assembly of anisotropic particles Soft Matter. 7: 3553-3564. DOI: 10.1039/C0Sm01289K |
0.687 |
|
| 2011 |
Sacchi M, Wales DJ, Jenkins SJ. Mode-specific chemisorption of CH4 on Pt{110}-(1 × 2) explored by first-principles molecular dynamics Journal of Physical Chemistry C. 115: 21832-21842. DOI: 10.1021/Jp207746Q |
0.302 |
|
| 2011 |
McKay HL, Jenkins SJ, Wales DJ. Dissociative chemisorption of hydrazine on an Fe{211} surface Journal of Physical Chemistry C. 115: 17812-17828. DOI: 10.1021/Jp202155W |
0.364 |
|
| 2010 |
Strodel B, Lee JW, Whittleston CS, Wales DJ. Transmembrane structures for Alzheimer's Aβ(1-42) oligomers. Journal of the American Chemical Society. 132: 13300-12. PMID 20822103 DOI: 10.1021/Ja103725C |
0.605 |
|
| 2010 |
Prentiss MC, Wales DJ, Wolynes PG. The energy landscape, folding pathways and the kinetics of a knotted protein. Plos Computational Biology. 6: e1000835. PMID 20617197 DOI: 10.1371/Journal.Pcbi.1000835 |
0.376 |
|
| 2010 |
Wales DJ. Energy landscapes of clusters bound by short-ranged potentials. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 2491-4. PMID 20544780 DOI: 10.1002/Cphc.201000233 |
0.433 |
|
| 2010 |
Bauer MS, Strodel B, Fejer SN, Koslover EF, Wales DJ. Interpolation schemes for peptide rearrangements. The Journal of Chemical Physics. 132: 054101. PMID 20136299 DOI: 10.1063/1.3273617 |
0.64 |
|
| 2010 |
Wales DJ. Energy landscapes: some new horizons. Current Opinion in Structural Biology. 20: 3-10. PMID 20096562 DOI: 10.1016/J.Sbi.2009.12.011 |
0.37 |
|
| 2010 |
Ma?olepsza E, Strodel B, Khalili M, Trygubenko S, Fejer SN, Wales DJ. Symmetrization of the AMBER and CHARMM force fields. Journal of Computational Chemistry. 31: 1402-9. PMID 20082393 DOI: 10.1002/Jcc.21425 |
0.612 |
|
| 2010 |
Fejer SN, Chakrabarti D, Wales DJ. Emergent complexity from simple anisotropic building blocks: shells, tubes, and spirals. Acs Nano. 4: 219-28. PMID 20055436 DOI: 10.1021/Nn9013565 |
0.696 |
|
| 2010 |
Totton TS, Chakrabarti D, Misquitta AJ, Sander M, Wales DJ, Kraft M. Modelling the internal structure of nascent soot particles Combustion and Flame. 157: 909-914. DOI: 10.1016/J.Combustflame.2009.11.013 |
0.7 |
|
| 2009 |
de Souza VK, Wales DJ. Connectivity in the potential energy landscape for binary Lennard-Jones systems. The Journal of Chemical Physics. 130: 194508. PMID 19466844 DOI: 10.1063/1.3131690 |
0.357 |
|
| 2009 |
Carr JM, Wales DJ. Refined kinetic transition networks for the GB1 hairpin peptide. Physical Chemistry Chemical Physics : Pccp. 11: 3341-54. PMID 19421536 DOI: 10.1039/B820649J |
0.378 |
|
| 2009 |
Fejer SN, James TR, Hernández-Rojas J, Wales DJ. Energy landscapes for shells assembled from pentagonal and hexagonal pyramids. Physical Chemistry Chemical Physics : Pccp. 11: 2098-104. PMID 19280020 DOI: 10.1039/B818062H |
0.353 |
|
| 2009 |
Chakrabarti D, Wales DJ. Simulations of rigid bodies in an angle-axis framework. Physical Chemistry Chemical Physics : Pccp. 11: 1970-6. PMID 19280008 DOI: 10.1039/B818054G |
0.684 |
|
| 2009 |
Elliott JA, Shibuta Y, Wales DJ. Global minima of transition metal clusters described by Finnis-Sinclair potentials: A comparison with semi-empirical molecular orbital theory Philosophical Magazine. 89: 3311-3332. DOI: 10.1080/14786430903270668 |
0.44 |
|
| 2009 |
Chakrabarti D, Fejer SN, Wales DJ. Rational design of helical architectures Proceedings of the National Academy of Sciences of the United States of America. 106: 20164-20167. DOI: 10.1073/Pnas.0906676106 |
0.684 |
|
| 2008 |
Strodel B, Wales DJ. Implicit Solvent Models and the Energy Landscape for Aggregation of the Amyloidogenic KFFE Peptide. Journal of Chemical Theory and Computation. 4: 657-72. PMID 26620941 DOI: 10.1021/Ct700305W |
0.622 |
|
| 2008 |
de Souza VK, Wales DJ. Energy landscapes for diffusion: analysis of cage-breaking processes. The Journal of Chemical Physics. 129: 164507. PMID 19045284 DOI: 10.1063/1.2992128 |
0.337 |
|
| 2008 |
Strodel B, Fitzpatrick AW, Vendruscolo M, Dobson CM, Wales DJ. Characterizing the first steps of amyloid formation for the ccbeta peptide. The Journal of Physical Chemistry. B. 112: 9998-10004. PMID 18646795 DOI: 10.1021/Jp801222X |
0.615 |
|
| 2008 |
Chakrabarti D, Wales DJ. Energy landscape of a model discotic liquid crystal. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 051709. PMID 18643089 DOI: 10.1103/Physreve.77.051709 |
0.697 |
|
| 2008 |
Prentiss MC, Wales DJ, Wolynes PG. Protein structure prediction using basin-hopping. The Journal of Chemical Physics. 128: 225106. PMID 18554063 DOI: 10.1063/1.2929833 |
0.421 |
|
| 2008 |
Chakrabarti D, Wales DJ. Tilted and helical columnar phases for an axially symmetric discoidal system. Physical Review Letters. 100: 127801. PMID 18517910 DOI: 10.1103/Physrevlett.100.127801 |
0.674 |
|
| 2008 |
Khalili M, Wales DJ. Pathways for conformational change in nitrogen regulatory protein C from discrete path sampling. The Journal of Physical Chemistry. B. 112: 2456-65. PMID 18247595 DOI: 10.1021/Jp076628E |
0.377 |
|
| 2008 |
Calvo F, Wales DJ, Doye JPK, Berry RS, Labastie P, Schmidt M. Comment on "critical analysis of negative heat capacities in nanoclusters" by Michaelian K. and Santamaría-Holek I Epl. 82. DOI: 10.1209/0295-5075/82/43003 |
0.373 |
|
| 2008 |
Miller MA, Shepherd JJ, Wales DJ. Structural trends in clusters of quadrupolar spheres Molecular Physics. 106: 1655-1664. DOI: 10.1080/00268970802270067 |
0.39 |
|
| 2008 |
Strodel B, Wales DJ. Free energy surfaces from an extended harmonic superposition approach and kinetics for alanine dipeptide Chemical Physics Letters. 466: 105-115. DOI: 10.1016/J.Cplett.2008.10.085 |
0.414 |
|
| 2007 |
Koslover EF, Wales DJ. Geometry optimization for peptides and proteins: comparison of Cartesian and internal coordinates. The Journal of Chemical Physics. 127: 234105. PMID 18154373 DOI: 10.1063/1.2807227 |
0.32 |
|
| 2007 |
Strodel B, Whittleston CS, Wales DJ. Thermodynamics and kinetics of aggregation for the GNNQQNY peptide. Journal of the American Chemical Society. 129: 16005-14. PMID 18052168 DOI: 10.1021/Ja075346P |
0.661 |
|
| 2007 |
Fejer SN, Wales DJ. Helix self-assembly from anisotropic molecules. Physical Review Letters. 99: 086106. PMID 17930962 DOI: 10.1103/Physrevlett.99.086106 |
0.43 |
|
| 2007 |
Koslover EF, Wales DJ. Comparison of double-ended transition state search methods. The Journal of Chemical Physics. 127: 134102. PMID 17919006 DOI: 10.1063/1.2767621 |
0.351 |
|
| 2007 |
Calvo F, Bogdan TV, de Souza VK, Wales DJ. Equilibrium density of states and thermodynamic properties of a model glass former. The Journal of Chemical Physics. 127: 044508. PMID 17672708 DOI: 10.1063/1.2749725 |
0.412 |
|
| 2007 |
James T, Wales DJ, Hernández Rojas J. Energy landscapes for water clusters in a uniform electric field. The Journal of Chemical Physics. 126: 054506. PMID 17302484 DOI: 10.1063/1.2429659 |
0.389 |
|
| 2007 |
Anghel AT, Wales DJ, Jenkins SJ, King DA. Theory of C2Hx species on Pt{110} (1x2): reaction pathways for dehydrogenation. The Journal of Chemical Physics. 126: 044710. PMID 17286502 DOI: 10.1063/1.2429068 |
0.323 |
|
| 2007 |
Noya EG, Doye JPK, Wales DJ, Aguado A. Geometric magic numbers of sodium clusters: Interpretation of the melting behaviour European Physical Journal D. 43: 57-60. DOI: 10.1140/Epjd/E2007-00092-X |
0.382 |
|
| 2007 |
Wales DJ, Doye JPK, Miller MA, Mortenson PN, Walsh TR. Energy landscapes: from clusters to biomolecules Advances in Chemical Physics. 1-111. DOI: 10.1002/9780470141748.Ch1 |
0.395 |
|
| 2006 |
Wales DJ, Bogdan TV. Potential energy and free energy landscapes. The Journal of Physical Chemistry. B. 110: 20765-76. PMID 17048885 DOI: 10.1021/Jp0680544 |
0.455 |
|
| 2006 |
Trygubenko SA, Wales DJ. Graph transformation method for calculating waiting times in Markov chains. The Journal of Chemical Physics. 124: 234110. PMID 16821910 DOI: 10.1063/1.2198806 |
0.32 |
|
| 2006 |
Hernández-Rojas J, Bretón J, Gomez Llorente JM, Wales DJ. Global potential energy minima of C60(H2O)n clusters. The Journal of Physical Chemistry. B. 110: 13357-62. PMID 16821854 DOI: 10.1021/Jp0572582 |
0.353 |
|
| 2006 |
Bogdan TV, Wales DJ, Calvo F. Equilibrium thermodynamics from basin-sampling. The Journal of Chemical Physics. 124: 044102. PMID 16460144 DOI: 10.1063/1.2148958 |
0.407 |
|
| 2006 |
Wales DJ, Ulker S. Structure and dynamics of spherical crystals characterized for the Thomson problem Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.212101 |
0.331 |
|
| 2006 |
Wales DJ. Energy landscapes: Calculating pathways and rates International Reviews in Physical Chemistry. 25: 237-282. DOI: 10.1080/01442350600676921 |
0.425 |
|
| 2006 |
Trygubenko SA, Wales DJ. Kinetic analysis of discrete path sampling stationary point databases Molecular Physics. 104: 1497-1507. DOI: 10.1080/00268970600556659 |
0.357 |
|
| 2005 |
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ. Stacked clusters of polycyclic aromatic hydrocarbon molecules. The Journal of Physical Chemistry. A. 109: 2487-97. PMID 16833550 DOI: 10.1021/Jp046745Z |
0.39 |
|
| 2005 |
Carr JM, Wales DJ. Global optimization and folding pathways of selected alpha-helical proteins. The Journal of Chemical Physics. 123: 234901. PMID 16392943 DOI: 10.1063/1.2135783 |
0.35 |
|
| 2005 |
Agbo JK, Leitner DM, Evans DA, Wales DJ. Influence of vibrational energy flow on isomerization of flexible molecules: incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization. The Journal of Chemical Physics. 123: 124304. PMID 16392479 DOI: 10.1063/1.2011399 |
0.491 |
|
| 2005 |
Miller MA, Wales DJ. Novel structural motifs in clusters of dipolar spheres: knots, links, and coils. The Journal of Physical Chemistry. B. 109: 23109-12. PMID 16375267 DOI: 10.1021/Jp0549632 |
0.405 |
|
| 2005 |
de Souza VK, Wales DJ. Diagnosing broken ergodicity using an energy fluctuation metric. The Journal of Chemical Physics. 123: 134504. PMID 16223311 DOI: 10.1063/1.2035080 |
0.37 |
|
| 2005 |
Carr JM, Trygubenko SA, Wales DJ. Finding pathways between distant local minima. The Journal of Chemical Physics. 122: 234903. PMID 16008483 DOI: 10.1063/1.1931587 |
0.366 |
|
| 2005 |
James T, Wales DJ. Protonated water clusters described by an empirical valence bond potential. The Journal of Chemical Physics. 122: 134306. PMID 15847464 DOI: 10.1063/1.1869987 |
0.371 |
|
| 2005 |
Komatsuzaki T, Hoshino K, Matsunaga Y, Rylance GJ, Johnston RL, Wales DJ. How many dimensions are required to approximate the potential energy landscape of a model protein? The Journal of Chemical Physics. 122: 84714. PMID 15836084 DOI: 10.1063/1.1854123 |
0.406 |
|
| 2005 |
Wales DJ, Clary DC, Schön JC. The energy landscape as a unifying theme in molecular science Philosophical Transactions of the Royal Society a: Mathematical, Physical and Engineering Sciences. 363: 357-377. PMID 15664888 DOI: 10.1098/Rsta.2004.1497 |
0.443 |
|
| 2005 |
Despa F, Wales DJ, Berry RS. Archetypal energy landscapes: dynamical diagnosis. The Journal of Chemical Physics. 122: 024103. PMID 15638568 DOI: 10.1063/1.1829633 |
0.534 |
|
| 2005 |
Wales DJ. Exploring the energy landscape International Journal of Modern Physics B. 19: 2877-2885. DOI: 10.1142/S0217979205031857 |
0.45 |
|
| 2005 |
Wales DJ. Symmetry and density functionals Molecular Physics. 103: 269-271. DOI: 10.1080/00268970512331317318 |
0.308 |
|
| 2005 |
James T, Wales DJ, Hernández-Rojas J. Global minima for water clusters (H2O)n, n ≤ 21, described by a five-site empirical potential Chemical Physics Letters. 415: 302-307. DOI: 10.1016/J.Cplett.2005.09.019 |
0.375 |
|
| 2005 |
González BS, Hernández-Rojas J, Wales DJ. Global minima and energetics of Li+(H2O)n and Ca2+(H2O)n clusters for n ≤ 20 Chemical Physics Letters. 412: 23-28. DOI: 10.1016/J.Cplett.2005.06.090 |
0.343 |
|
| 2004 |
Evans DA, Wales DJ, Dian BC, Zwier TS. The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics. The Journal of Chemical Physics. 120: 148-57. PMID 15267271 DOI: 10.1063/1.1626541 |
0.542 |
|
| 2004 |
Evans DA, Wales DJ. Folding of the GB1 hairpin peptide from discrete path sampling. The Journal of Chemical Physics. 121: 1080-90. PMID 15260643 DOI: 10.1063/1.1759317 |
0.461 |
|
| 2004 |
Wales DJ. Some further applications of discrete path sampling to cluster isomerization Molecular Physics. 102: 891-908. DOI: 10.1080/00268970410001703363 |
0.409 |
|
| 2004 |
Hernández-Rojas J, Bretón J, Gomez Llorente JM, Wales DJ. Lowest-energy structures of (C60)nX (X=Li +,Na+,K+,Cl-) and (C 60)nYCl (Y=Li,Na,K) clusters for n≤13 Journal of Chemical Physics. 121: 12315-12322. DOI: 10.1063/1.1819894 |
0.334 |
|
| 2004 |
Hernández-Rojas J, Wales DJ. Supercooled Lennard-Jones liquids and glasses: A kinetic Monte Carlo approach Journal of Non-Crystalline Solids. 336: 218-222. DOI: 10.1016/J.Jnoncrysol.2004.01.012 |
0.351 |
|
| 2003 |
Hernández-Rojas J, Wales DJ. Density effects in a bulk binary Lennard-Jones system Physical Review B - Condensed Matter and Materials Physics. 68: 1442021-1442027. DOI: 10.1103/Physrevb.68.144202 |
0.31 |
|
| 2003 |
Wales DJ, Doye JPK. Stationary points and dynamics in high-dimensional systems Journal of Chemical Physics. 119: 12409-12416. DOI: 10.1063/1.1625644 |
0.382 |
|
| 2003 |
Evans DA, Wales DJ. The free energy landscape and dynamics of met-enkephalin Journal of Chemical Physics. 119: 9947-9955. DOI: 10.1063/1.1616515 |
0.521 |
|
| 2003 |
Hernández-Rojas J, Wales DJ. Global minima for rare gas clusters containing one alkali metal ion Journal of Chemical Physics. 119: 7800-7804. DOI: 10.1063/1.1608852 |
0.315 |
|
| 2003 |
Calvo F, Spiegelman F, Wales DJ. Theoretical study of finite-temperature spectroscopy in van der Waals clusters. II. Time-dependent absorption spectra Journal of Chemical Physics. 118: 8754-8762. DOI: 10.1063/1.1566951 |
0.4 |
|
| 2003 |
Doye JPK, Wales DJ, Angelani L, Di Leonardo R, Ruocco G, Scala A, Sciortino F. Comment on "Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids" [J. Chem. Phys. 116, 10297 (2002)] (multiple letters) Journal of Chemical Physics. 118: 5263-5266. DOI: 10.1063/1.1553754 |
0.359 |
|
| 2003 |
Middleton TF, Wales DJ. Energy landscapes of model glasses. II. Results for constant pressure Journal of Chemical Physics. 118: 4583-4593. DOI: 10.1063/1.1545096 |
0.365 |
|
| 2003 |
Evans DA, Wales DJ. Free energy landscapes of model peptides and proteins The Journal of Chemical Physics. 118: 3891-3897. DOI: 10.1063/1.1540099 |
0.547 |
|
| 2003 |
Doye JPK, Wales DJ, Zetterling FHM, Dzugutov M. The favored cluster structures of model glass formers The Journal of Chemical Physics. 118: 2792. DOI: 10.1063/1.1534831 |
0.381 |
|
| 2003 |
Kumeda Y, Wales DJ. Ab initio study of rearrangements between C60 fullerenes Chemical Physics Letters. 374: 125-131. DOI: 10.1016/S0009-2614(03)00668-7 |
0.409 |
|
| 2002 |
Miller MA, Doye JP, Wales DJ. Structural relaxation in atomic clusters: master equation dynamics. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 60: 3701-18. PMID 11970203 DOI: 10.1103/Physreve.60.3701 |
0.42 |
|
| 2002 |
WALES DJ. Discrete path sampling Molecular Physics. 100: 3285-3305. DOI: 10.1080/00268970210162691 |
0.416 |
|
| 2002 |
TAKETSUGU T, WALES DJ. Theoretical study of rearrangements in water dimer and trimer Molecular Physics. 100: 2793-2806. DOI: 10.1080/00268970210142648 |
0.339 |
|
| 2002 |
Dian BC, Longarte A, Mercier S, Evans DA, Wales DJ, Zwier TS. The infrared and ultraviolet spectra of single conformations of methyl-capped dipeptides: N-acetyl tryptophan amide and N-acetyl tryptophan methyl amide Journal of Chemical Physics. 117: 10688-10702. DOI: 10.1063/1.1521132 |
0.434 |
|
| 2002 |
Keutsch FN, Saykally RJ, Wales DJ. Bifurcation tunneling dynamics in the water trimer Journal of Chemical Physics. 117: 8823-8835. DOI: 10.1063/1.1509750 |
0.32 |
|
| 2002 |
Mortenson PN, Evans DA, Wales DJ. Energy landscapes of model polyalanines The Journal of Chemical Physics. 117: 1363-1376. DOI: 10.1063/1.1484389 |
0.514 |
|
| 2002 |
Doye JPK, Wales DJ. Saddle points and dynamics of Lennard-Jones clusters, solids, and supercooled liquids The Journal of Chemical Physics. 116: 3777-3788. DOI: 10.1063/1.1436470 |
0.371 |
|
| 2002 |
Calvo F, Doye JPK, Wales DJ. Collapse of Lennard-Jones homopolymers: Size effects and energy landscapes The Journal of Chemical Physics. 116: 2642-2649. DOI: 10.1063/1.1435572 |
0.377 |
|
| 2002 |
Taketsugu T, Wales DJ. Multireference perturbation study of ClF4+ Physical Chemistry Chemical Physics. 4: 1722-1724. DOI: 10.1039/B108187J |
0.393 |
|
| 2002 |
Naumkin F, Wales D. Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters Computer Physics Communications. 145: 141-155. DOI: 10.1016/S0010-4655(02)00151-0 |
0.362 |
|
| 2002 |
Calvo F, Doye J, Wales D. Equilibrium properties of clusters in the harmonic superposition approximation Chemical Physics Letters. 366: 176-183. DOI: 10.1016/S0009-2614(02)01550-6 |
0.369 |
|
| 2001 |
Doye JP, Wales DJ, Simdyankin SI. Global optimization and the energy landscapes of Dzugutov clusters. Faraday Discussions. 159-70; discussion 1. PMID 11605264 DOI: 10.1039/B008881L |
0.425 |
|
| 2001 |
Wales DJ. A microscopic basis for the global appearance of energy landscapes. Science (New York, N.Y.). 293: 2067-70. PMID 11557887 DOI: 10.1126/Science.1062565 |
0.407 |
|
| 2001 |
Calvo F, Doye JP, Wales DJ. Comment on "effect of potential energy distribution on the melting of clusters". Physical Review Letters. 87: 119301. PMID 11531555 DOI: 10.1103/Physrevlett.87.119301 |
0.39 |
|
| 2001 |
Brooks CL, Onuchic JN, Wales DJ. Statistical thermodynamics: Taking a walk on a landscape Science. 293: 612-613. PMID 11474087 DOI: 10.1126/Science.1062559 |
0.338 |
|
| 2001 |
Doye JPK, Wales DJ, Branz W, Calvo F. Modeling the structure of clusters ofC60molecules Physical Review B. 64. DOI: 10.1103/Physrevb.64.235409 |
0.452 |
|
| 2001 |
Middleton TF, Hernández-Rojas J, Mortenson PN, Wales DJ. Crystals of binary Lennard-Jones solids Physical Review B. 64. DOI: 10.1103/Physrevb.64.184201 |
0.36 |
|
| 2001 |
Middleton TF, Wales DJ. Energy landscapes of some model glass formers Physical Review B. 64. DOI: 10.1103/Physrevb.64.024205 |
0.43 |
|
| 2001 |
Wales DJ, Doye JPK. Dynamics and thermodynamics of supercooled liquids and glasses from a model energy landscape Physical Review B. 63. DOI: 10.1103/Physrevb.63.214204 |
0.398 |
|
| 2001 |
Calvo F, Doye JPK, Wales DJ. Characterization of anharmonicities on complex potential energy surfaces: Perturbation theory and simulation The Journal of Chemical Physics. 115: 9627-9636. DOI: 10.1063/1.1415462 |
0.337 |
|
| 2001 |
Calvo F, Doye JPK, Wales DJ. Quantum partition functions from classical distributions: Application to rare-gas clusters The Journal of Chemical Physics. 114: 7312-7329. DOI: 10.1063/1.1359768 |
0.309 |
|
| 2001 |
Mortenson PN, Wales DJ. Energy landscapes, global optimization and dynamics of the polyalanine Ac(ala)8NHMe The Journal of Chemical Physics. 114: 6443-6454. DOI: 10.1063/1.1343486 |
0.382 |
|
| 2001 |
Kumeda Y, Wales DJ, Munro LJ. Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory.: Application to C10H10 and defect migration in crystalline silicon Chemical Physics Letters. 341: 185-194. DOI: 10.1016/S0009-2614(01)00334-7 |
0.748 |
|
| 2000 |
NAUMKIN FY, WALES DJ. Molecule-doped rare gas clusters: structure and stability of ArnNO(X2Π1/2/3/2),n≤ 25, from newab initiopotential energy surfaces of ArNO Molecular Physics. 98: 219-229. DOI: 10.1080/00268970009483285 |
0.438 |
|
| 2000 |
Wales DJ. Potential energy surfaces and coordinate dependence The Journal of Chemical Physics. 113: 3926-3927. DOI: 10.1063/1.1288003 |
0.349 |
|
| 2000 |
Hodges MP, Wales DJ. Global minima of protonated water clusters Chemical Physics Letters. 324: 279-288. DOI: 10.1016/S0009-2614(00)00584-4 |
0.391 |
|
| 1999 |
Wales DJ, Scheraga HA. Global optimization of clusters, crystals, and biomolecules. Science (New York, N.Y.). 285: 1368-72. PMID 10464088 DOI: 10.1126/Science.285.5432.1368 |
0.373 |
|
| 1999 |
Munro LJ, Wales DJ. Defect migration in crystalline silicon Physical Review B - Condensed Matter and Materials Physics. 59: 3969-3980. DOI: 10.1103/Physrevb.59.3969 |
0.77 |
|
| 1999 |
Doye JPK, Wales DJ. Structural transitions and global minima of sodium chloride clusters Physical Review B. 59: 2292-2300. DOI: 10.1103/Physrevb.59.2292 |
0.355 |
|
| 1999 |
NAUMKIN FY, WALES DJ. Rydberg excitations in rare gas clusters: structure and electronic spectra of Ar*n(3 ≤n≤ 25) Molecular Physics. 96: 1295-1304. DOI: 10.1080/00268979909483074 |
0.338 |
|
| 1999 |
Doye JPK, Wales DJ. The dynamics of structural transitions in sodium chloride clusters The Journal of Chemical Physics. 111: 11070-11079. DOI: 10.1063/1.480465 |
0.418 |
|
| 1999 |
Doye JPK, Miller MA, Wales DJ. Evolution of the potential energy surface with size for Lennard-Jones clusters The Journal of Chemical Physics. 111: 8417-8428. DOI: 10.1063/1.480217 |
0.418 |
|
| 1999 |
Miller MA, Wales DJ. Energy landscape of a model protein The Journal of Chemical Physics. 111: 6610-6616. DOI: 10.1063/1.480011 |
0.369 |
|
| 1999 |
Doye JPK, Miller MA, Wales DJ. The double-funnel energy landscape of the 38-atom Lennard-Jones cluster The Journal of Chemical Physics. 110: 6896-6906. DOI: 10.1063/1.478595 |
0.456 |
|
| 1999 |
Miller MA, Doye JPK, Wales DJ. Structural relaxation in Morse clusters: Energy landscapes The Journal of Chemical Physics. 110: 328-334. DOI: 10.1063/1.478067 |
0.438 |
|
| 1998 |
Doye JPK, Wales DJ. Thermodynamics of Global Optimization Physical Review Letters. 80: 1357-1360. DOI: 10.1103/Physrevlett.80.1357 |
0.39 |
|
| 1998 |
NAUMKIN FY, WALES DJ. Structure and properties of Nen+;clusters from a diatomics-in-molecules approach Molecular Physics. 93: 633-648. DOI: 10.1080/002689798168970 |
0.387 |
|
| 1998 |
Dullweber A, Wales DJ. Infrared spectra of argon clusters Molecular Physics. 94: 651-657. DOI: 10.1080/002689798167818 |
0.348 |
|
| 1998 |
Doye JPK, Wales DJ, Miller MA. Thermodynamics and the global optimization of Lennard-Jones clusters The Journal of Chemical Physics. 109: 8143-8153. DOI: 10.1063/1.477477 |
0.41 |
|
| 1998 |
Walsh TR, Wales DJ. Relaxation dynamics of C60 The Journal of Chemical Physics. 109: 6691-6700. DOI: 10.1063/1.477319 |
0.397 |
|
| 1998 |
Doye JPK, Wales DJ. Global minima for transition metal clusters described by Sutton–Chen potentials New Journal of Chemistry. 22: 733-744. DOI: 10.1039/A709249K |
0.363 |
|
| 1998 |
Wales DJ, Miller MA, Walsh TR. Archetypal energy landscapes Nature. 394: 758-760. DOI: 10.1038/29487 |
0.458 |
|
| 1998 |
Naumkin FY, Wales DJ. Influence of the atom–atom interaction anisotropy on the structure and stability of ArnCl2 clusters Chemical Physics Letters. 290: 164-170. DOI: 10.1016/S0009-2614(98)00508-9 |
0.418 |
|
| 1998 |
Wales DJ, Hodges MP. Global minima of water clusters (H2O)n, n≤21, described by an empirical potential Chemical Physics Letters. 286: 65-72. DOI: 10.1016/S0009-2614(98)00065-7 |
0.383 |
|
| 1998 |
Wales DJ. Symmetry, near-symmetry and energetics Chemical Physics Letters. 285: 330-336. DOI: 10.1016/S0009-2614(98)00044-X |
0.387 |
|
| 1997 |
Chakravarty C, Hinde RJ, Leitner DM, Wales DJ. Effects of three-body (Axilrod-Teller) forces on the classical and quantum behavior of rare-gas trimers Physical Review E. 56: 363-377. DOI: 10.1103/Physreve.56.363 |
0.367 |
|
| 1997 |
Miller MA, Wales DJ. Isomerization dynamics and ergodicity in Ar7 The Journal of Chemical Physics. 107: 8568-8574. DOI: 10.1063/1.475008 |
0.406 |
|
| 1997 |
Vajda Š, Wolf S, Leisner T, Busolt U, Wöste LH, Wales DJ. Reactions of size-selected positively charged nickel clusters with carbon monoxide in molecular beams The Journal of Chemical Physics. 107: 3492-3497. DOI: 10.1063/1.474688 |
0.319 |
|
| 1997 |
Wales DJ, Doye JPK. Comment on “Relaxation of collective excitations in LJ-13 cluster” [J. Chem. Phys. 105, 3679 (1996)] The Journal of Chemical Physics. 106: 5296-5296. DOI: 10.1063/1.473994 |
0.379 |
|
| 1997 |
Wales DJ, Walsh TR. Theoretical study of the water tetramer The Journal of Chemical Physics. 106: 7193-7207. DOI: 10.1063/1.473681 |
0.325 |
|
| 1997 |
Dullweber A, Hodges MP, Wales DJ. Structure, dynamics, and thermodynamics of benzene-Arnclusters (1⩽n⩽8 andn=19) The Journal of Chemical Physics. 106: 1530-1544. DOI: 10.1063/1.473301 |
0.419 |
|
| 1997 |
Baba A, Hirata Y, Saito S, Ohmine I, Wales DJ. Fluctuation, relaxation and rearrangement dynamics of a model (H2O)20 cluster: Non-statistical dynamical behavior The Journal of Chemical Physics. 106: 3329-3337. DOI: 10.1063/1.473081 |
0.417 |
|
| 1997 |
Doye JPK, Wales DJ. Structural consequences of the range of the interatomic potential A menagerie of clusters Journal of the Chemical Society, Faraday Transactions. 93: 4233-4243. DOI: 10.1039/A706221D |
0.397 |
|
| 1997 |
Munro LJ, Wales DJ. Rearrangements of bulk face-centred-cubic nickel modelled by a Sutton[ndash ]Chen potential Faraday Discussions. 106: 409-423. DOI: 10.1039/A701489I |
0.787 |
|
| 1997 |
Wales DJ, Doye JPK. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms The Journal of Physical Chemistry A. 101: 5111-5116. DOI: 10.1021/Jp970984N |
0.428 |
|
| 1997 |
Doye JP, Dullweber A, Wales DJ. Structural predictions for (C60)N clusters with an all-atom potential Chemical Physics Letters. 269: 408-412. DOI: 10.1016/S0009-2614(97)00318-7 |
0.37 |
|
| 1997 |
Doye J, Wales D. Thermally-induced surface reconstructions of Mackay icosahedra Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 40: 466-468. DOI: 10.1007/S004600050253 |
0.304 |
|
| 1997 |
Walsh T, Wales D. Comparison of reaction pathways calculated by different algorithms for disilane and water trimer Zeitschrift FüR Physik D Atoms, Molecules and Clusters. 40: 229. DOI: 10.1007/S004600050200 |
0.331 |
|
| 1997 |
Doye J, Wales D. Surveying a potential energy surface by eigenvector-following Applications to global optimisation and the structural transformations of clusters Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 40: 194-197. DOI: 10.1007/S004600050192 |
0.451 |
|
| 1996 |
Ball KD, Berry RS, Kunz RE, Li F, Proykova A, Wales DJ. From Topographies to Dynamics on Multidimensional Potential Energy Surfaces of Atomic Clusters Science. 271: 963-966. DOI: 10.1126/Science.271.5251.963 |
0.563 |
|
| 1996 |
Wales DJ. Structure, Dynamics, and Thermodynamics of Clusters: Tales from Topographic Potential Surfaces Science. 271: 925-929. DOI: 10.1126/Science.271.5251.925 |
0.458 |
|
| 1996 |
Doye JPK, Wales DJ. The Structure and Stability of Atomic Liquids: From Clusters to Bulk Science. 271: 484-487. DOI: 10.1126/Science.271.5248.484 |
0.419 |
|
| 1996 |
Doye JPK, Wales DJ. The effect of the range of the potential on the structure and stability of simple liquids: from clusters to bulk, from sodium to Journal of Physics B: Atomic, Molecular and Optical Physics. 29: 4859-4894. DOI: 10.1088/0953-4075/29/21/002 |
0.427 |
|
| 1996 |
MILLER MA, WALES DJ. Structure, rearrangements and evaporation of rotating atomic clusters Molecular Physics. 89: 533-554. DOI: 10.1080/00268979609482492 |
0.431 |
|
| 1996 |
Doye JPK, Wales DJ. On potential energy surfaces and relaxation to the global minimum The Journal of Chemical Physics. 105: 8428-8445. DOI: 10.1063/1.472697 |
0.442 |
|
| 1996 |
Wales DJ, Walsh TR. Theoretical study of the water pentamer The Journal of Chemical Physics. 105: 6957-6971. DOI: 10.1063/1.471987 |
0.393 |
|
| 1996 |
Walsh TR, Wales DJ. Rearrangements of the water trimer Journal of the Chemical Society, Faraday Transactions. 92: 2505. DOI: 10.1039/Ft9969202505 |
0.363 |
|
| 1996 |
Wales DJ, Munro LJ, Doye JPK. What can calculations employing empirical potentials teach us about bare transition-metal clusters? Journal of the Chemical Society - Dalton Transactions. 611-623. DOI: 10.1039/Dt9960000611 |
0.793 |
|
| 1996 |
Wales DJ, Munro LJ. Changes of morphology and capping of model transition metal clusters Journal of Physical Chemistry. 100: 2053-2061. DOI: 10.1021/Jp952521S |
0.788 |
|
| 1996 |
Doye JP, Wales DJ. The structure of (C60)N clusters Chemical Physics Letters. 262: 167-174. DOI: 10.1016/0009-2614(96)01039-1 |
0.358 |
|
| 1996 |
Minyaev RM, Minkin VI, Wales DJ. Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane Chemical Physics Letters. 259: 173-177. DOI: 10.1016/0009-2614(96)00717-8 |
0.339 |
|
| 1995 |
Doye JPK, Wales DJ, Berry RS. The effect of the range of the potential on the structures of clusters The Journal of Chemical Physics. 103: 4234-4249. DOI: 10.1063/1.470729 |
0.541 |
|
| 1995 |
Wales DJ, Popelier PLA, Stone AJ. Potential energy surfaces of van der Waals complexes of water and hydrogen halides modeled using distributed multipoles The Journal of Chemical Physics. 102: 5551-5565. DOI: 10.1063/1.469284 |
0.633 |
|
| 1995 |
Gregory JK, Wales DJ, Clary DC. Reaction path zero-point energy from diffusion Monte Carlo calculations The Journal of Chemical Physics. 102: 1592-1596. DOI: 10.1063/1.468891 |
0.341 |
|
| 1995 |
Doye JPK, Wales DJ. An order parameter approach to coexistence in atomic clusters The Journal of Chemical Physics. 102: 9673-9688. DOI: 10.1063/1.468786 |
0.456 |
|
| 1995 |
Doye JPK, Wales DJ. Calculation of thermodynamic properties of small Lennard‐Jones clusters incorporating anharmonicity The Journal of Chemical Physics. 102: 9659-9672. DOI: 10.1063/1.468785 |
0.425 |
|
| 1995 |
Doye JP, Wales DJ. Magic numbers and growth sequences of small face-centered-cubic and decahedral clusters Chemical Physics Letters. 247: 339-347. DOI: 10.1016/S0009-2614(95)01223-0 |
0.313 |
|
| 1995 |
Wales DJ, Stone AJ, Popelier PLA. Potential energy surfaces of several van der Waals complexes modelled using distributed multipoles Chemical Physics Letters. 240: 89-96. DOI: 10.1016/0009-2614(95)00497-R |
0.62 |
|
| 1994 |
Lynden‐Bell RM, Wales DJ. Free energy barriers to melting in atomic clusters The Journal of Chemical Physics. 101: 1460-1476. DOI: 10.1063/1.467771 |
0.435 |
|
| 1994 |
Wales DJ. Rearrangements of 55‐atom Lennard‐Jones and (C60)55 clusters The Journal of Chemical Physics. 101: 3750-3762. DOI: 10.1063/1.467559 |
0.388 |
|
| 1994 |
Minyaev RM, Wales DJ. Transition vector symmetry and the internal pseudo-rotation and inversion paths of CIF4 + Journal of the Chemical Society, Faraday Transactions. 90: 1831. DOI: 10.1039/Ft9949001831 |
0.322 |
|
| 1994 |
Wales DJ. Clusters of C60 molecules Journal of the Chemical Society, Faraday Transactions. 90: 1061. DOI: 10.1039/Ft9949001061 |
0.411 |
|
| 1994 |
Popelier PLA, Stone AJ, Wales DJ. Topography of potential-energy surfaces for Van der Waals complexes Faraday Discussions. 97: 243-264. DOI: 10.1039/Fd9949700243 |
0.608 |
|
| 1994 |
Wales DJ. Ab initio calculation of molecular structure by expansion of the electron density Chemical Physics Letters. 217: 302-310. DOI: 10.1016/0009-2614(93)E1387-V |
0.356 |
|
| 1993 |
Wales DJ. Coexistence in small inert gas clusters Molecular Physics. 78: 151-171. DOI: 10.1080/00268979300100141 |
0.437 |
|
| 1993 |
Uppenbrink J, Wales DJ. Structure and dynamics of model metal clusters The Journal of Chemical Physics. 98: 5720-5733. DOI: 10.1063/1.464865 |
0.425 |
|
| 1993 |
Wales DJ, Ohmine I. Rearrangements of model (H2O)8 and (H2O)20 clusters The Journal of Chemical Physics. 98: 7257-7268. DOI: 10.1063/1.464717 |
0.37 |
|
| 1993 |
Wales DJ, Ohmine I. Structure, dynamics, and thermodynamics of model (H2O)8 and (H2O)20 clusters The Journal of Chemical Physics. 98: 7245-7256. DOI: 10.1063/1.464716 |
0.416 |
|
| 1993 |
Wales DJ. Locating stationary points for clusters in cartesian coordinates Journal of the Chemical Society, Faraday Transactions. 89: 1305. DOI: 10.1039/Ft9938901305 |
0.439 |
|
| 1993 |
Wales DJ. Some estimates of tunneling splittings in small clusters Journal of the American Chemical Society. 115: 11191-11201. DOI: 10.1021/Ja00077A017 |
0.39 |
|
| 1993 |
Wales DJ. Theoretical study of water trimer Journal of the American Chemical Society. 115: 11180-11190. DOI: 10.1021/Ja00077A016 |
0.348 |
|
| 1993 |
Wales DJ. Rearrangement mechanisms of B12H122- and C2B10H12 Journal of the American Chemical Society. 115: 1557-1567. DOI: 10.1021/Ja00057A049 |
0.306 |
|
| 1993 |
Uppenbrink J, Wales DJ. Structure and dynamics of model Ag and Pt clusters Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 26: 258-260. DOI: 10.1007/Bf01429162 |
0.408 |
|
| 1992 |
Uppenbrink J, Wales DJ, Kirkland AI, Jefferson DA, Urban J. Structure and energetics of model symmetric and asymmetric decahedra Philosophical Magazine B. 65: 1079-1096. DOI: 10.1080/13642819208217922 |
0.342 |
|
| 1992 |
Uppenbrink J, Wales DJ. Structure and energetics of model metal clusters The Journal of Chemical Physics. 96: 8520-8534. DOI: 10.1063/1.462305 |
0.4 |
|
| 1992 |
Hinde RJ, Berry RS, Wales DJ. Chaos in small clusters of inert gas atoms The Journal of Chemical Physics. 96: 1376-1390. DOI: 10.1063/1.462173 |
0.584 |
|
| 1992 |
Wales DJ, Waterworth MC. Structures and rearrangements of model silicon clusters Journal of the Chemical Society, Faraday Transactions. 88: 3409. DOI: 10.1039/Ft9928803409 |
0.459 |
|
| 1992 |
Doye JPK, Wales DJ. Systematic investigation of the structures and rearrangements of six-atom clusters bound by a model anisotropic potential Journal of the Chemical Society, Faraday Transactions. 88: 3295. DOI: 10.1039/Ft9928803295 |
0.445 |
|
| 1992 |
Wales DJ, Ewing GE. Spectroscopic signature of fractal excitons Journal of the Chemical Society, Faraday Transactions. 88: 1359-1367. DOI: 10.1039/Ft9928801359 |
0.315 |
|
| 1992 |
Wales DJ. Basins of attraction for stationary points on a potential-energy surface Journal of the Chemical Society, Faraday Transactions. 88: 653. DOI: 10.1039/Ft9928800653 |
0.389 |
|
| 1992 |
Wales DJ, Berry RS. Limitations of the Murrell-Laidler theorem Journal of the Chemical Society, Faraday Transactions. 88: 543-544. DOI: 10.1039/Ft9928800543 |
0.548 |
|
| 1992 |
Wales DJ, Bone RGA. Ab initio studies of fundamental cluster rearrangement mechanisms Journal of the American Chemical Society. 114: 5399-5406. DOI: 10.1021/Ja00039A060 |
0.405 |
|
| 1992 |
Uppenbrink J, Wales DJ. When do gradient optimisations converge to saddle points? Chemical Physics Letters. 190: 447-452. DOI: 10.1016/0009-2614(92)85171-6 |
0.368 |
|
| 1992 |
Wales DJ, Lee AM. Some further restrictions on the geometries of transition states Chemical Physics Letters. 198: 279-282. DOI: 10.1016/0009-2614(92)85051-B |
0.323 |
|
| 1991 |
Rafac R, Schiffer JP, Hangst JS, Dubin DH, Wales DJ. Stable configurations of confined cold ionic systems. Proceedings of the National Academy of Sciences of the United States of America. 88: 483-6. PMID 11607146 DOI: 10.1073/Pnas.88.2.483 |
0.313 |
|
| 1991 |
Wales DJ, Berry RS. Local interpretation of chaotic dynamics in a many-body classical hamiltonian system Journal of Physics B: Atomic, Molecular and Optical Physics. 24: L351-L357. DOI: 10.1088/0953-4075/24/14/004 |
0.402 |
|
| 1991 |
Wales DJ. Theoretical study of some small van der Waals complexes containing inert gas atoms Molecular Physics. 74: 1-25. DOI: 10.1080/00268979100102011 |
0.406 |
|
| 1991 |
Wales DJ. Instantaneous normal mode analysis and coexistence phenomena in small clusters Journal of the Chemical Society, Faraday Transactions. 87: 2399. DOI: 10.1039/Ft9918702399 |
0.427 |
|
| 1991 |
Uppenbrink J, Wales DJ. Packing schemes for Lennard-Jones clusters of 13 to 150 atoms: minima, transition states and rearrangement mechanisms Journal of the Chemical Society, Faraday Transactions. 87: 215. DOI: 10.1039/Ft9918700215 |
0.437 |
|
| 1991 |
Duer MJ, Wales DJ. Qualitative models for the NMR chemical shifts of interstitial atoms in clusters Polyhedron. 10: 1749-1758. DOI: 10.1016/S0277-5387(00)83795-X |
0.628 |
|
| 1990 |
Braier PA, Berry RS, Wales DJ. How the range of pair interactions governs features of multidimensional potentials The Journal of Chemical Physics. 93: 8745-8756. DOI: 10.1063/1.459263 |
0.552 |
|
| 1990 |
Davis HL, Wales DJ, Berry RS. Exploring potential energy surfaces with transition state calculations The Journal of Chemical Physics. 92: 4308-4319. DOI: 10.1063/1.457790 |
0.551 |
|
| 1990 |
Wales DJ, Berry RS. Melting and freezing of small argon clusters The Journal of Chemical Physics. 92: 4283-4295. DOI: 10.1063/1.457788 |
0.575 |
|
| 1990 |
Wales DJ. Structural and topological consequences of anisotropic interactions in clusters Journal of the Chemical Society, Faraday Transactions. 86: 3505. DOI: 10.1039/Ft9908603505 |
0.456 |
|
| 1990 |
Wales DJ. Balanced geometries and structural trends in covalent, ionic, and van der Waals clusters Journal of the American Chemical Society. 112: 7908-7915. DOI: 10.1021/Ja00178A010 |
0.355 |
|
| 1990 |
Mingos DMP, Wales DJ. Nickel carbonyl clusters in molecular beams: a reinterpretation of the results which gives circumstantial evidence for a face-capping cluster-growth sequence Journal of the American Chemical Society. 112: 930-932. DOI: 10.1021/Ja00159A003 |
0.311 |
|
| 1990 |
Wales DJ. Transition states for Ar55 Chemical Physics Letters. 166: 419-424. DOI: 10.1016/0009-2614(90)85054-G |
0.392 |
|
| 1989 |
Berry RS, Wales DJ. Freezing, melting, spinodals, and clusters. Physical Review Letters. 63: 1156-1159. PMID 10040484 DOI: 10.1063/1.457758 |
0.492 |
|
| 1989 |
Wales DJ. Hybridization schemes for clusters Molecular Physics. 67: 303-320. DOI: 10.1080/00268978900101091 |
0.348 |
|
| 1989 |
Wales DJ, Kirkland AI, Jefferson DA. Structure and growth of colloidal metal particles The Journal of Chemical Physics. 91: 603-611. DOI: 10.1063/1.457446 |
0.33 |
|
| 1989 |
Wales DJ. Finding saddle points for clusters The Journal of Chemical Physics. 91: 7002-7010. DOI: 10.1063/1.457316 |
0.391 |
|
| 1989 |
Wales DJ, Stone AJ. Bonding in transition-metal clusters Inorganic Chemistry. 28: 3120-3127. DOI: 10.1021/Ic00315A011 |
0.563 |
|
| 1989 |
Wales DJ, Mingos DMP, Lin Z. Skeletal rearrangements in clusters. 2 Inorganic Chemistry. 28: 2754-2764. DOI: 10.1021/Ic00313A013 |
0.305 |
|
| 1989 |
Wales DJ, Mingos DMP. Splitting of cluster orbitals Inorganic Chemistry. 28: 2748-2754. DOI: 10.1021/Ic00313A012 |
0.312 |
|
| 1989 |
Wales DJ, P. Mingos D. Skeletal rearrangements in clusters—III. Application of vibrational symmetry analyses Polyhedron. 8: 1933-1938. DOI: 10.1016/S0277-5387(00)86416-5 |
0.309 |
|
| 1987 |
Stone AJ, Wales DJ. A new structural tensor surface harmonic bonding theory Molecular Physics. 61: 747-765. DOI: 10.1080/00268978700101431 |
0.583 |
|
| 1987 |
Wales DJ, Stone AJ. Theoretical study of rearrangements in boranes Inorganic Chemistry. 26: 3845-3850. DOI: 10.1021/Ic00270A006 |
0.528 |
|
| 1987 |
Wales DJ. Closed-shell structures and the building game Chemical Physics Letters. 141: 478-484. DOI: 10.1016/0009-2614(87)85064-9 |
0.358 |
|
| 1986 |
Stone A, Wales D. Theoretical studies of icosahedral C60 and some related species Chemical Physics Letters. 128: 501-503. DOI: 10.1016/0009-2614(86)80661-3 |
0.532 |
|
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