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Currently displaying 221 - 240 of 709 publications

Author(s)

Publication title

Journal Name

Publication year

Min

Max

Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.

S Martiniani, KJ Schrenk, JD Stevenson, DJ Wales, D Frenkel

Physical review. E

(2016)

012906

(doi: 10.1103/physreve.93.012906)

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

S Paquay, H Kusumaatmaja, DJ Wales, R Zandi, P van der Schoot

Soft matter

(2016)

5708

(doi: 10.1039/c6sm00489j)

Rovibrational transitions of the methane-water dimer from intermolecular quantum dynamical computations.

J Sarka, AG Császár, SC Althorpe, DJ Wales, E Mátyus

Physical chemistry chemical physics : PCCP

(2016)

22816

(doi: 10.1039/c6cp03062a)

Self-assembly of colloidal magnetic particles: energy landscapes and structural transitions

J Hernández-Rojas, D Chakrabarti, DJ Wales

Physical chemistry chemical physics : PCCP

(2016)

26579

(doi: 10.1039/c6cp03085h)

Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters

J Hernández-Rojas, F Calvo, DJ Wales

Physical chemistry chemical physics : PCCP

(2016)

13736

(doi: 10.1039/c6cp00592f)

Response to "comment on 'Exploring the potential energy landscape of the Thomson problem via Newton homotopies"' [J. Chem. Phys. 143, 247101 (2015)]

D Mehta, T Chen, JWR Morgan, DJ Wales

J Chem Phys

(2015)

143

247102

(doi: 10.1063/1.4939011)

Rate constants, timescales, and free energy barriers

P Salamon, D Wales, A Segall, Y-A Lai, JC Schön, KH Hoffmann, B Andresen

Journal of Non-Equilibrium Thermodynamics

(2015)

(doi: 10.1515/jnet-2015-0038)

Grand and Semigrand Canonical Basin-Hopping.

F Calvo, D Schebarchov, DJ Wales

J Chem Theory Comput

(2015)

902

(doi: 10.1021/acs.jctc.5b00962)

How to make a porphyrin flip: dynamics of asymmetric porphyrin oligomers

C Shang, JM Philpott, N Bampos, PD Barker, DJ Wales

Physical Chemistry Chemical Physics

(2015)

27094

(doi: 10.1039/C5CP04636J)

Computational investigation of RNA CUG repeats responsible for myotonic dystrophy 1.

I Yildirim, D Chakraborty, MD Disney, DJ Wales, GC Schatz

Journal of chemical theory and computation

(2015)

4943

(doi: 10.1021/acs.jctc.5b00728)

Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2

ID Seymour, S Chakraborty, DS Middlemiss, DJ Wales, CP Grey

Chemistry of Materials

(2015)

5550

(doi: 10.1021/acs.chemmater.5b01674)

Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.

B Fačkovec, E Vanden-Eijnden, DJ Wales

The Journal of Chemical Physics

(2015)

143

044119

(doi: 10.1063/1.4926940)

Hydroxyproline Ring Pucker Causes Frustration of Helix Parameters in the Collagen Triple Helix.

WY Chow, D Bihan, CJ Forman, DA Slatter, DG Reid, DJ Wales, RW Farndale, MJ Duer

Scientific reports

(2015)

12556

(doi: 10.1038/srep12556)

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

JM Carr, CS Whittleston, DC Wade, DJ Wales

Physical chemistry chemical physics : PCCP

(2015)

20250

(doi: 10.1039/c5cp01259g)

Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and Theory.

Z Cournia, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, N-V Buchete, JT Deckman, L Delemotte, C Del Val, R Friedman, P Gkeka, H-C Hege, J Hénin, MA Kasimova, A Kolocouris, ML Klein, S Khalid, MJ Lemieux, N Lindow, M Roy, J Selent, M Tarek, F Tofoleanu, S Vanni, S Urban, DJ Wales, JC Smith, A-N Bondar

Journal of Membrane Biology

(2015)

248

611

(doi: 10.1007/s00232-015-9802-0)