Computational nanomaterials modeling

Journal of Physical Chemistry Letters

Volumn 2, Issue 2, 2011, Pages 125-126

  Schatz, George C ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78751666641     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz1017152     Document Type: Editorial

References (28)

1. Du, A.; Smith, S. C. Electronic Functionality in Graphene-Based Nanoarchitectures: Discovery and Design via First-Principles Modeling J. Phys. Chem. Lett. 2011, 2, 73-80
2. Aikens, C. M. Electronic Structure of Ligand-Passivated Gold and Silver Nanoclusters J. Phys. Chem. Lett 2011, 2, 99-104
3. Matsuda, Y.; Tahir-Kheli, J.; Goddard, W. A. Definitive Band Gaps for Single-Wall Carbon Nanotubes J. Phys. Chem. Lett. 2010, 1, 2946-2950
4. Madsen, G. K. H.; Ferrighi, L.; Hammer, B. Treatment of Layered Structures Using a Semilocal meta-GGA Density Functional J. Phys. Chem. Lett. 2010, 1, 515-519
5. Liu, Y.; Goddard, W. A. First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals J. Phys. Chem. Lett. 2010, 1, 2550-2555
6. Suk, M. E.; Aluru, N. R. Water Transport through Ultrathin Graphene J. Phys. Chem. Lett. 2010, 1, 1590-1594
7. Gunlycke, D.; Mintmire, J. W.; White, C. T. Robust Ballistic Transport in Narrow Armchair-Edge Graphene Nanoribbons with Chemical Edge Disorder J. Phys. Chem. Lett. 2010, 1, 1082-1085
8. 3+ with Stone-Wales Defect Single-Walled Carbon Nanotubes J. Phys. Chem. Lett. 2010, 1, 457-462
9. Shtogun, Y. V.; Woods, L. M. Many-Body van der Waals Interactions between Graphitic Nanostructures J. Phys. Chem. Lett. 2010, 1, 1356-1362
10. Shi, X.; Zhang, R. Q.; Minot, C.; Hermann, K.; Van Hove, M. A.; Wang, W.; Lin, N. Complex Molecules on a Flat Metal Surface: Large Distortions Induced by Chemisorption Can Make Physisorption Energetically More Favorable J. Phys. Chem. Lett. 2010, 1, 2974-2979
11. Schrier, J. Helium Separation Using Porous Graphene Membranes J. Phys. Chem. Lett. 2010, 1, 2284-2287
12. Goldsmith, J.; Martens, C. C. Molecular Dynamics Simulation of Salt Rejection in Model Surface-Modified Nanopores J. Phys. Chem. Lett. 2010, 1, 528-535
13. Chang, Y.-C.; Chao, I. An Important Key to Design Molecules with Small Internal Reorganization Energy: Strong Nonbonding Character in Frontier Orbitals J. Phys. Chem. Lett. 2010, 1, 116-121
14. Björk, J.; Hanke, F.; Palma, C.-A.; Samori, P.; Cecchini, M.; Persson, M. Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π-π Stacking J. Phys. Chem. Lett. 2010, 1, 3407-3412
15. Sun, Y.; Ben, T.; Wang, L.; Qiu, S.; Sun, H. Computational Design of Porous Organic Frameworks for High-Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties J. Phys. Chem. Lett. 2010, 1, 2753-2756
16. Wu, M.; Tse, J. S.; Jiang, J. Z. Unzipping of Graphene by Fluorination J. Phys. Chem. Lett. 2010, 1, 1394-1397
17. Tylianakis, E.; Psofogiannakis, G. M.; Froudakis, G. E. Li-Doped Pillared Graphene Oxide: A Graphene-Based Nanostructured Material for Hydrogen Storage J. Phys. Chem. Lett. 2010, 1, 2459-2464
18. Saxena, S.; Tyson, T. A.; Negusse, E. Investigation of the Local Structure of Graphene Oxide J. Phys. Chem. Lett. 2010, 3433-3437
19. Ueta, A.; Tanimura, Y.; Prezhdo, O. V. Distinct Infrared Spectral Signatures of the 1,2- and 1,4-Fluorinated Single-Walled Carbon Nanotubes: A Molecular Dynamics Study J. Phys. Chem. Lett. 2010, 1, 1307-1311
20. Augulis, R.; Malyshev, A. V.; Malyshev, V. A.; Pugžlys, A.; Knoester, J.; van Loosdrecht, P. H. M. Quest for Order in Chaos: Hidden Repulsive Level Statistics in Disordered Quantum Nanoaggregates J. Phys. Chem. Lett. 2010, 1, 2911-2916
21. 3) J. Phys. Chem. Lett. 2010, 1, 2594-2599
22. Goel, S.; Velizhanin, K. A.; Piryatinski, A.; Tretiak, S.; Ivanov, S. A. DFT Study of Ligand Binding to Small Gold Clusters J. Phys. Chem. Lett. 2010, 1, 927-931
23. Strange, M.; Lopez-Acevedo, O.; Häkkinen, H. Oligomeric Gold-Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols J. Phys. Chem. Lett. 2010, 1, 1528-1532
24. Lyalin, A.; Taketsugu, T. Reactant-Promoted Oxygen Dissociation on Gold Clusters J. Phys. Chem. Lett. 2010, 1, 1752-1757
25. 25 as an Electron Donor J. Phys. Chem. Lett. 2010, 1, 1497-1503
26. Juan, M. L.; Plain, J. r. m.; Bachelot, R.; Royer, P.; Gray, S. K.; Wiederrecht, G. P. Self-Consistent Model of Light-Induced Molecular Motion Around Metallic Nanostructures J. Phys. Chem. Lett. 2010, 1, 2228-2232
27. Lermé, J.; Baida, H.; Bonnet, C.; Broyer, M.; Cottancin, E.; Crut, A. l.; Maioli, P.; Del Fatti, N.; Vallée, F.; Pellarin, M. Size Dependence of the Surface Plasmon Resonance Damping in Metal Nanospheres J. Phys. Chem. Lett. 2010, 1, 2922-2928
28. Saikin, S. K.; Chu, Y.; Rappoport, D.; Crozier, K. B.; Aspuru-Guzik, A. Separation of Electromagnetic and Chemical Contributions to Surface-Enhanced Raman Spectra on Nanoengineered Plasmonic Substrates J. Phys. Chem. Lett. 2010, 1, 2740-2746