1. Computational Materials Science: Discovering and Accelerating Future Technologies. Issue 3 (1st March 2019) Authors: Tahini, Hassan A.; Tan, Xin; Smith, Sean C. Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Electrocatalytic Reduction of Carbon Dioxide to Methane on Single Transition Metal Atoms Supported on a Defective Boron Nitride Monolayer: First Principle Study. Issue 3 (10th September 2018) Authors: Tan, Xin; Tahini, Hassan A.; Arandiyan, Hamidreza; Smith, Sean C. Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Hydrogen Evolution Reaction: Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C60 Structures via Ab Initio Calculations and Insights from Machine Learning Models (Adv. Theory Simul. 3/2019). Issue 3 (1st March 2019) Authors: Tahini, Hassan A.; Tan, Xin; Smith, Sean C. Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Ion Conductivity Enhancement in Anti‐Spinel Li3OBr with Intrinsic Vacancies. Issue 3 (22nd November 2018) Authors: Hussain, Fiaz; Li, Pai; Li, Zhenyu; Yang, Jinlong Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Masthead (Adv. Theory Simul. 3/2019). Issue 3 (1st March 2019) Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Mixing Thermodynamics and Photocatalytic Properties of GaP–ZnS solid solutions. Issue 3 (10th January 2019) Authors: Shenoy, Joel; Hart, Judy N.; Grau‐Crespo, Ricardo; Allan, Neil L.; Cazorla, Claudio Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Predictions of Thermo‐Mechanical Properties of Cross‐Linked Polyacrylamide Hydrogels Using Molecular Simulations. Issue 3 (4th January 2019) Authors: An, Meng; Demir, Baris; Wan, Xiao; Meng, Han; Yang, Nuo; Walsh, Tiffany R. Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. The Contacts of the Monolayer Semiconductor C2N with 2D Metal Electrodes. Issue 3 (4th January 2019) Authors: Chen, Zhao; Li, Xingxing; Yang, Jinlong Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Toward Computational Design of Catalysts for CO2 Selective Reduction via Reaction Phase Diagram Analysis. Issue 3 (30th January 2019) Authors: Han, Mengru; Fu, Xiaoyan; Cao, Ang; Guo, Chenxi; Chu, Wei; Xiao, Jianping Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Unraveling the Factors Behind the Efficiency of Hydrogen Evolution in Endohedrally Doped C60 Structures via Ab Initio Calculations and Insights from Machine Learning Models. Issue 3 (25th January 2019) Authors: Tahini, Hassan A.; Tan, Xin; Smith, Sean C. Other Names: Smith Sean C. guestEditor. Journal: Advanced theory and simulations Issue: Volume 2:Issue 3(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗