Journal of Computational and Theoretical Nanoscience

A Special Issue on Electronic Structure Calculations on Nanostructures: Nanocrystals, Nanowires, Fullerenes, Nanotubes
pp. 1211-1212(2)
Authors: Sohlberg, Karl; Matsunaga, Nikita

Chemistry of Single-Walled Carbon Nanotubes
pp. 1213-1235(23)
Authors: Yeung, Charles See; Tian, Wei Quan; Liu, Lei Vincent; Wang, Yan Alexander

Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory
pp. 1236-1246(11)
Authors: Ho, Gregory S.; Carter, Emily A.

Pseudopotentials on Grids: Application to the Electronic, Optical, and Vibrational Properties of Silicon Nanocrystals
pp. 1247-1261(15)
Authors: Chelikowsky, James R.; Saad, Yousef; Chan, Tzu-Liang; Tiago, Murilo L.; Zayak, A.T.; Zhou, Yunkai

Surface States on Semiconductor Nanocrystals: The Effects of Unpassivated Dangling Bonds
pp. 1262-1271(10)
Author: Bryant, Garnett W.

Pseudopotential Theory of Electronic Excitations in Semiconductor Nanostructures
pp. 1272-1276(5)
Authors: Franceschetti, A.; Troparevsky, M.C.

Comparative Theoretical Study of the Size Dependent Electronic and Optical Properties in CdS and CdSe Spherical Nanocrystals
pp. 1277-1289(13)
Authors: Nazzal, Amjad; Fu, Huaxiang

Performance of Electronic Structure Calculations on BG/L and XT4 Computers
pp. 1290-1296(7)
Authors: Asadchev, Andrey; Bode, Brett M.; Gordon, Mark S.

Computational Nanoscience with NWChem
pp. 1297-1304(8)
Authors: Windus, Theresa L.; Bylaska, Eric J.; Tsemekhman, Kiril; Andzelm, Jan; Govind, Niranjan

Carbon Clusters as Possible Defects in the SiC-SiO₂ Interface
pp. 1305-1310(6)
Authors: Dang, Hongli; Gudipati, Ramkumar; Liu, Yang; Li, Ying; Liu, Yingdi; Peterson, Heather L.; Chisholm, Matthew F.; Biggerstaff, Trinity; Duscher, Gerd; Wang, Sanwu

Nanoclusters of Group-III Metal Atoms on Si(111)-7 × 7
pp. 1311-1319(9)
Authors: Lee, Geunsik; Chung, J.W.; Kim, Jai Sam

Sequential H₂ Chemisorption and H Desorption on Icosahedral Pt₁₃ and Pd₁₃ Clusters: A Density Functional Theory Study
pp. 1320-1327(8)
Authors: Zhou, Chenggang; Yao, Shujuan; Wu, Jinping; Chen, Liang; Forrey, Robert R.; Cheng, Hansong

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy
pp. 1328-1337(10)
Authors: Watanabe, Toshio; Inadomi, Yuichi; Umeda, Hiroaki; Fukuzawa, Kaori; Tanaka, Shigenori; Nakano, Tatsuya; Nagashima, Umpei

Modeling the Self-Assembly Dynamics of Macromolecular Protein Aggregates Underlying Neurodegenerative Disorders
pp. 1338-1351(14)
Authors: Zhao, Zhenyuan; Singh, Rajiv; Barman, Arghya; Johnson, Neil F.; Prabhakar, Rajeev

Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices
pp. 1352-1360(9)
Authors: Koseki, Shiro; Asada, Toshio; Matsushita, Takeshi

Minimal Molecular Models for the Study of Nanostructures
pp. 1361-1369(9)
Authors: Gómez-Jeria, Juan S.

On the Protonated C₆₀-Piperazine Double Adducts: Their Relative Stabilities and Vibronic Coupling Induced Absorptions in the Visible Range
pp. 1370-1382(13)
Authors: Xu, Hanying; Sohlberg, Karl