1. Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite. Issue 5 (13th April 2017) Authors: Corum, Katie W.; Huang, Xu; Bennett, J. W.; Mason, S. E. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 406 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(1 1 1): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies. Issue 5 (13th April 2017) Authors: Xie, Tianjun; Sarupria, Sapna; Getman, Rachel B. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 370 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Density-functional based tight-binding for the study of CO2/MOF interactions: the case of Zn(ADC)·DMSO. Issue 5 (13th April 2017) Authors: Li, Jie; Foster, Michael E.; Sohlberg, Karl Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 428 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Structure of oxidised silver (1 1 1) and (1 1 0) surfaces. Issue 5 (13th April 2017) Authors: Isbill, Sara B.; Roy, Sharani; Keffer, David J. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 355 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Surface Chemistry. Issue 5 (13th April 2017) Authors: Delhommelle, Jerome Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 326 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example. Issue 5 (13th April 2017) Authors: Janet, Jon Paul; Zhao, Qing; Ioannidis, Efthymios I.; Kulik, Heather J. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 327 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Driving forces in MD simulations of transition and 'Free' flows. Issue 5 (13th April 2017) Authors: Dayhoff, Guy W.; Rogers, David M. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 467 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Neural network predictions of oxygen interactions on a dynamic Pd surface. Issue 5 (13th April 2017) Authors: Boes, Jacob R.; Kitchin, John R. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 346 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Strong correlation in surface chemistry. Issue 5 (13th April 2017) Authors: Janesko, Benjamin G. Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 394 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Molecular dynamics simulations reveal how characteristics of surface and permeant affect permeation events at the surface of soft matter. Issue 5 (13th April 2017) Authors: Oroskar, Priyanka; Jameson, Cynthia J.; Murad, Sohail Journal: Molecular simulation Issue: Volume 43:Issue 5/6(2017) Page Start: 439 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗