Titles in Nanotechnology
Book Series


Encyclopedia of Nanoscience
and Nanotechnology

Vols. 1-10


Handbook of Theoretical and
Computational Nanotechnology

Vols. 1-10


Handbook of Semiconductor
Nanostructures and Nanodevices

Vols. 1-5




Handbook of Nanostructured
Biomaterials and Their Applications
in Nanobiotechnology,
Vols. 1-2




Polymeric Nanostructures
and Their Applications

Vols. 1-2




Handbook of Organic-Inorganic
Hybrid Materials and
Nanocomposites,
Vols. 1-2




Functional Nanomaterials


Molecular Nanoelectronics



Magnetic Nanostructures



Quantum Dots and Nanowires



Synthesis, Functionalization
and Surface Treatment
of Nanoparticles




Nanoclusters and Nanocrystals



Nanotoxicology



Cancer Nanotechnology



Nanoparticles for
Pharmaceutical Applications




 
Journal of Computational and Theoretical Nanoscience

 Volume 6, Number 12 ( December 2009) pp.2447 - 2711


A SPECIAL ISSUE
Advances in Quantum Simulators and Quantum Design
Guest Editors:Hisazumi Akai, Wilson Agerico Diño, Koichi Kusakabe, Tsuyoshi Miyazaki, Yoshitada Morikawa,
Susumu Okada, and Tomoya Ono

J. Comput. Theor. Nanosci. 6, 2447–2450 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Beyond the GW Approximation: Recent Developments and Future Perspectives
F. Aryasetiawan and T. Miyake
J. Comput. Theor. Nanosci. 6, 2451–2473 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Optimization of Many-Body Wave Function
Ryo Maezono
J. Comput. Theor. Nanosci. 6, 2474–2482 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Full-Potential Screened Korringa-Kohn-Rostoker Method and Its Applications
Masako Ogura and Hisazumi Akai
J. Comput. Theor. Nanosci. 6, 2483–2498 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Organic/Metal Interfaces: From Elementary Electronic Structure to Organic Electronic Devices
Susumu Yanagisawa
J. Comput. Theor. Nanosci. 6, 2499–2513 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

First-Principles Calculations for Extremely Large Systems by Parallel Computations Based on the
Order-N3 Real-Space Density-Functional Theory

Jun-Ichi Iwata
J. Comput. Theor. Nanosci. 6, 2514–2520 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Ballistic Electron Transport Through Atomic Nanowires
Shigeru Tsukamoto, Yoshiyuki Egami, and Tomoya Ono
J. Comput. Theor. Nanosci. 6, 2521–2544 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
First Principle Calculation for High Harmonic Generation in Diamond
T. Otobe, K. Yabana, and J.-I. Iwata
J. Comput. Theor. Nanosci. 6, 2545–2549 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Variational Density-Functional Perturbation Theory with Ultrasoft Pseudopotentials
Ikutaro Hamada, Tatsuki Oda, Naoshi Suzuki, and Hiroshi Katayama-Yoshida
J. Comput. Theor. Nanosci. 6, 2550–2558 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Qualitative Prediction of Conduction Band Valley Profile in Silicon Thin Films from Bulk Properties by Density
Functional k · p Perturbation Theory

Jun Yamauchi
J. Comput. Theor. Nanosci. 6, 2559–2566 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Biorthogonal Linear-Scaling Approach for the Transcorrelated Method
Masashi Kojo and Kikuji Hirose
J. Comput. Theor. Nanosci. 6, 2567–2575 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Direct Minimization of Energy Functional for Few-Body Electron Systems
H. Goto, T. Yamashiki, S. Saito, and K. Hirose
J. Comput. Theor. Nanosci. 6, 2576–2582 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Study of Electronic and Atomic Structures of (MnO)n
Hiori Kino, Lucas K. Wagner, and Lubos Mitas
J. Comput. Theor. Nanosci. 6, 2583–2588 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Structural and Magnetic Properties of Room Temperature Ferromagnets NiCrZ
Van An Dinh, Kazunori Sato, and Hiroshi Katayama-Yoshida
J. Comput. Theor. Nanosci. 6, 2589–2596 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Electronic Structure and Magnetic Anisotropy in Iron Chains from a First-Principles Study
Masahito Tsujikawa and Tatsuki Oda
J. Comput. Theor. Nanosci. 6, 2597–2602 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Magnetic Anisotropy in Small Clusters FePt, Fe2Pt, and FePt2: From a First-Principles Study
Tatsuki Oda, Yasuhiro Yokoo, Hirofumi Sakashita, and Masahito Tsujikawa
J. Comput. Theor. Nanosci. 6, 2603–2607 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Electronic and Magnetic Properties of Ca and Sr Pnictides in a Tetragonally Distorted Structure
Masaaki Geshi
J. Comput. Theor. Nanosci. 6, 2608–2615 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Comment on Half-Metallic Antiferromagnetic Compounds
Junjiro Kanamori and Hisazumi Akai
J. Comput. Theor. Nanosci. 6, 2616–2618 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Stable Site and Diffusion of Impurity Cu in Si
H. Yamaguchi, K. Shirai, and H. Katayama-Yoshida
J. Comput. Theor. Nanosci. 6, 2619–2623 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Electronic Polarization of AlN Nanotubes: A First-Principles Study Using Wannier Functions
Shoichiro Saito, Tadashi Ota, Jun Otsuka, and Tomoya Ono
J. Comput. Theor. Nanosci. 6, 2624–2628 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Calculation of Fermi Surface and Its Application to Li-Doped -Boron
H. Dekura, K. Shirai, and A. Yanase
J. Comput. Theor. Nanosci. 6, 2629–2634 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

First-Principles Study on Electric and Electronic Properties of P-Introduced Si Monatomic Chains
Shigeru Tsukamoto, Tomonobu Nakayama, and Masakazu Aono
J. Comput. Theor. Nanosci. 6, 2635–2639 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A First-Principle Exploration of Heme a and Heme a3 of the Bovine Cytochrome c Oxidase in Reduced and
Oxidized Charge States

Mauro Boero, Jiyoung Kang, Shin Tokumoto, and Masaru Tateno
J. Comput. Theor. Nanosci. 6, 2640–2647 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Evaluation of Electronic and Geometrical Properties of the Blue Copper Site in Fully Solvated Azurin by
QM/MM Hybrid Calculations Using a New Interface Program Connecting QM and MM Engines

Takehiro Ohta, Yohsuke Hagiwara, Jiyoung Kang, Keigo Nishikawa, Tetsunori Yamamoto,
Hidemi Nagao, and Masaru Tateno

J. Comput. Theor. Nanosci. 6, 2648–2655 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method
H. Goto, S. Aiba, T. Suzuki, and K. Hirose
J. Comput. Theor. Nanosci. 6, 2656–2661 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Study on Electron Transport Through Graphene Strip with Defects
Yoshiyuki Egami
J. Comput. Theor. Nanosci. 6, 2662–2667 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Table of Contents to Volume 6, Number 1–12, 2009
J. Comput. Theor. Nanosci. 6, 2669–2683 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Author Index to Volume 6, Number 1–12, 2009
J. Comput. Theor. Nanosci. 6, 2684–2701 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Subject Index to Volume 6, Number 1–12, 2009
J. Comput. Theor. Nanosci. 6, 2702–2711 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 11 ( November 2009) pp.2345 - 2445


A SPECIAL ISSUE
Nanoscale Modeling and Simulation
Guest Editors:Jeong-Won Kang, Kwang-Ryeol Lee, and Ho-Jung Hwang
J. Comput. Theor. Nanosci. 6, 2345–2346 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Nanotube Oscillators: Properties and Applications
Jeong-Won Kang and Ho-Jung Hwang
J. Comput. Theor. Nanosci. 6, 2347–2379 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Finite-Difference Time-Domain (FDTD) Model for Traveling-Wave Photodetectors
Soon-Cheol Kong and Young-Wan Choi
J. Comput. Theor. Nanosci. 6, 2380–2387 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Searching Protein Folding Pathways by Optimization of Actions
In-Ho Lee and Seung-Yeon Kim
J. Comput. Theor. Nanosci. 6, 2388–2392 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Simulation of Cantilevered Single-Walled Carbon Nanotube Resonators
Ki Ryang Byun, Kangwhan Lee, and Oh Kuen Kwon
J. Comput. Theor. Nanosci. 6, 2393–2397 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Analysis of Layers and Interfaces in a Multi-Layer System and Schematic Simulation Using
Angle-Resolved X-ray Photoelectron Spectroscopy

Sun Gyu Choi, Hyung-Ho Park, Hyeongtag Jeon, and Ho Jung Chang
J. Comput. Theor. Nanosci. 6, 2398–2401 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

On Electrical Equivalence of Aperture-Body and Transmission-Cavity Resonance Phenomena in
Subwavelength Conducting Aperture Systems from an Equivalent Circuit Point of View

Young-Ki Cho, Jong-Ig Lee, and Ki Young Kim
J. Comput. Theor. Nanosci. 6, 2402–2406 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

DFT Study for Calix[4]tube Complexed with Alkali Metal Ion
Kwangho Kim and Jong-In Choe
J. Comput. Theor. Nanosci. 6, 2407–2411 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Ab-Initio Study on Neutral Indium Diffusion in Uniaxial and Biaxial Strained Silicon Substrate
Young-Kyu Kim, Bum-Goo Cho, Soon-Yeol Park, and Taeyoung Won
J. Comput. Theor. Nanosci. 6, 2412–2416 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Vacancy Characteristics During Silicon Crystal Cooling via Kinetic Lattice Monte Carlo Simulations
Young Gyu Choi, Oh Kuen Kwon, Ho-Jung Hwang, and Jeong-Won Kang
J. Comput. Theor. Nanosci. 6, 2417–2422 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Impact of Carbon Co-Implant on the Pre-Amorphization Process: Kinetic Monte Carlo (KMC)
Soon-Yeol Park and Taeyoung Won
J. Comput. Theor. Nanosci. 6, 2423–2426 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Numerical Simulation on Deformation During Molding Process for Thermal Nano Imprint Lithography
Bum-Goo Cho and Taeyoung Won
J. Comput. Theor. Nanosci. 6, 2427–2430 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Study of Circuit Model Parameter Generation for Giga-Bit Nano Memory Device
Jun-Ha Lee
J. Comput. Theor. Nanosci. 6, 2431–2436 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Study on Parasitic Resistance in Nano-Scale Transistors
Jun-Ha Lee
J. Comput. Theor. Nanosci. 6, 2437–2441 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Study on the Phase Transition Behavior of Ni Nano-Clusters Using Molecular Dynamics Simulation
Minwoong Joe, Sang-Pil Kim, and Kwang-Ryeol Lee
J. Comput. Theor. Nanosci. 6, 2442–2445 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 10 ( October 2009) pp.2061 - 2343


REVIEWS
Simulating Fluid Flows in Micro and Nano Devices: The Challenge of Non-Equilibrium Behaviour
Jason M. Reese and Yonghao Zhang
J. Comput. Theor. Nanosci. 6, 2061–2074 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

DNA Nanotechnology and Computer Systems of Nucleic Acids
Jinhao Zhu and Yongli Mi
J. Comput. Theor. Nanosci. 6, 2075–2087 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Thermoelectric Power Under Strong Magnetic Field in Quantum Dots and Quantized Superlattices:
Simplified Theory and Relative Comparison

S. Pahari, S. Bhattacharya, and K. P. Ghatak
J. Comput. Theor. Nanosci. 6, 2088–2145 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Nanotechnology in Biomedical Nanometrics and Nano-Materials
Baliram Lone
J. Comput. Theor. Nanosci. 6, 2146–2151 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Effect of Areal Density on the Growth Morphology of Nanotube Forests
Haicheng Guo and Wei Lu
J. Comput. Theor. Nanosci. 6, 2152–2155 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics of Adsorption of Argon on Graphene, Carbon Nanotubes and Carbon Nanotubes Bundles
Jegan S. Pushparajalingam, Marco Kalweit, Mathieu Labois, and Dimitris Drikakis
J. Comput. Theor. Nanosci. 6, 2156–2163 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Quasi-Static Study of the Mechanical Properties of Carbon Nanotubes Using Molecular Dynamics
X. J. Zhao and F. Khademolhosseini
J. Comput. Theor. Nanosci. 6, 2164–2169 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Double Grating Design and Modeling of Second Harmonic Enhancement by Radiation Coupling in
Nonlinear Optical Waveguides

Alessandro Massaro, Roberto Cingolani, Massimo De Vittorio, and Adriana Passaseo
J. Comput. Theor. Nanosci. 6, 2170–2178 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Use of Shape Grammar-Cellular Automata for Modeling Molecular Dynamics
Thomas H. Speller, Jr.
J. Comput. Theor. Nanosci. 6, 2179–2193 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Degree Distance of Nanotubes Covered by C4
Junfeng Li, Shubo Chen, Fangli Xia, and Tao Long
J. Comput. Theor. Nanosci. 6, 2194–2197 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Node Based Clustering Method on Protein–Protein Interaction Network4
Hao Liu, Bo Liao, Zhi Cao, Wen Zhu, and Renfa Li
J. Comput. Theor. Nanosci. 6, 2198–2202 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Simulation of Deposition of Cu Clusters on a Stepped Cu(111) Surface
A. Dorafshani and H. Rafii-Tabar
J. Comput. Theor. Nanosci. 6, 2203–2208 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Reconstruction Properties of a Single Vacancy in Zigzag Carbon Nanotubes and Their Effects on Elastic Properties
Jianhui Yuan and K. M. Liew
J. Comput. Theor. Nanosci. 6, 2209–2216 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Toward Mechanosynthesis of Diamondoid Structures: III. Quantum-Chemical Study of Silylene Molecule and
Silicon Atom Transfer Mechanism from Caped SWCNT STM Tip to the Reaction Center on a Hydrogenated
Si(111) Surface

Aleksander Herman
J. Comput. Theor. Nanosci. 6, 2217–2223 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Structural Segregation and Ordering of Trimetallic Cu–Ag–Au Nanoclusters
H. B. Liu, M. A. Espinosa-Medina, E. Sosa, and G. Carbajal-De la Torre
J. Comput. Theor. Nanosci. 6, 2224–2227 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Intersubband Refractive Index and Optical Absorption Coefficients Changes in Lens-Shaped Quantum Dots
M. R. K. Vahdani, G. Rezaei, and M. Barati
J. Comput. Theor. Nanosci. 6, 2228–2234 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Spin Precession in a Quasi-1D Rashba Quantum Loop
M. M. Golshan, R. Safaiee, and N. Foroozani
J. Comput. Theor. Nanosci. 6, 2235–2241 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Revisit of the Bending Stiffness of Graphite Sheet and Single-Walled Carbon Nanotubes
J. B. Wang, X. Guo, and H. W. Zhang
J. Comput. Theor. Nanosci. 6, 2242–2246 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

An Analytical Terahertz Detection Theory for Silicon-Based Nanowire MOS Field Effect Transistor
Yu Chen, Jin He, Xuehong Mu, Haijun Lou, Lining Zhang, Yan Song, Zhifeng Yang, Jinxuan Zhu, and Juncheng Cao
J. Comput. Theor. Nanosci. 6, 2247–2254 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A SPECIAL SECTION
Uncertainty Quantification in Nanoscale Modeling
Guest Editor: Roger Ghanem
J. Comput. Theor. Nanosci. 6, 2255 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Probabilistic Electromechanical Modeling of Nanostructures with Random Geometry
M. Arnst and R. Ghanem
J. Comput. Theor. Nanosci. 6, 2256–2272 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Modeling of Nanoindentation Data and Characterization of Polymer Nanocomposites by a Multiscale Stochastic
Finite Element Method

A. Kontsos and P. D. Spanos
J. Comput. Theor. Nanosci. 6, 2273–2282 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Bayesian Inference of Spectral Expansions for Predictability Assessment in Stochastic Reaction Networks
Khachik Sargsyan, Bert Debusschere, Habib Najm, and Youssef Marzouk
J. Comput. Theor. Nanosci. 6, 2283–2297 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Simplified Probabilistic Model of Self-Propagating Reactions in Randomly Layered Nanolaminates
Omar M. Knio, Etienne Besnoin, Yuwei Xun, David Lunking, and David van Heerden
J. Comput. Theor. Nanosci. 6, 2298–2306 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Uncertainty Quantification of the Subsurface Failure of Composites with Nanoscale Constituents
D. Arbelaez and T. I. Zohdi
J. Comput. Theor. Nanosci. 6, 2307–2316 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Effect of Stochastic Nanotube Waviness on the Elastic and Thermal Properties of Nanocomposites by
Fiber Embedment in Finite Elements

P. D. Spanos and M. Esteva
J. Comput. Theor. Nanosci. 6, 2317–2333 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computation of Thermo-Mechanical Constitutive Parameters Including Finite Temperature and
Anharmonic Effects

Karthikeyan Chockalingam, L. Carter Wellford, and Sami F. Masri
J. Comput. Theor. Nanosci. 6, 2334–2343 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 9 ( September 2009) pp.1977 - 2059


A SPECIAL ISSUE
A Special Issue on Functional Nanophotonics and Nanoelectromagnetics
Guest Editors: Daniel Erni and Christophe Caloz
J. Comput. Theor. Nanosci. 6, 1977–1978 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEW
Photonic Nanojets
Alexander Heifetz, Soon-Cheol Kong, Alan V. Sahakian, Allen Taflove, and Vadim Backman
J. Comput. Theor. Nanosci. 6, 1979–1992 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Coupling Schemes for Low-Group Velocity Photonic Crystal Devices
Daniel Pergande, Andreas von Rhein, Torsten M. Geppert, and Ralf B. Wehrspohn
J. Comput. Theor. Nanosci. 6, 1993–2000 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Variational Approach for Propagation in Ferromagnetic Nanowired Composite
Judith Spiegel and Isabelle Huynen
J. Comput. Theor. Nanosci. 6, 2001–2008 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

On Certain Design Criteria for Nanoantennas in the Visible
Andrea Alù and Nader Engheta
J. Comput. Theor. Nanosci. 6, 2009–2015 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Absorption Cross-Section and Near-Field Enhancement in Finite-Length Carbon Nanotubes
in the Terahertz-to-Optical Range

M. V. Shuba, S. A. Maksimenko, and G. Ya. Slepyan
J. Comput. Theor. Nanosci. 6, 2016–2023 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Gold, Copper, Silver and Aluminum Nanoantennas to Enhance Spontaneous Emission
A. Mohammadi, V. Sandoghdar, and M. Agio
J. Comput. Theor. Nanosci. 6, 2024–2030 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Optical Properties of Metallic Nanoparticle Arrays for Oblique Excitation Using the Multiple Unit Cell Method
F. Le and P. Nordlander
J. Comput. Theor. Nanosci. 6, 2031–2039 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

On the Convergence and Accuracy of Numerical Mode Computations of Surface Plasmon Waveguides
Pierre Berini and Robin Buckley
J. Comput. Theor. Nanosci. 6, 2040–2053 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Surface Plasmon Excitation in Fibonacci Metal-Dielectric Multilayers
Kihong Kim, Jong Whan Yoo, and Hanjo Lim
J. Comput. Theor. Nanosci. 6, 2054–2059 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 8 ( August 2009) pp.1723 - 1976


A SPECIAL ISSUE
Transport Physics of Low-Dimensional Systems, Mesoscopic Structures, and Nanodevices:
Theory, Modeling, and Simulation

Guest Editor: Felix A. Buot
J. Comput. Theor. Nanosci. 6, 1723-1724 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Diffusive Transport in Quasi-2D and Quasi-1D Electron Systems
I. Knezevic, E. B. Ramayya, D. Vasileska, and S. M. Goodnick
J. Comput. Theor. Nanosci. 6, 1725-1753 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Photoemission Theory and the Development of High Performance Photocathodes
Kevin L. Jensen and Eric J. Montgomery
J. Comput. Theor. Nanosci. 6, 1754-1769 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Quantum Mechanical Extension of the Drude Zener Theory and the Optical Constants of an
Alpha Semiconductor

Barbara Jensen and Kevin L. Jensen
J. Comput. Theor. Nanosci. 6, 1770-1788 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Real-Space Calculation Procedures for Electron Transport Properties of Nanostructures-Overbridging
Boundary-Matching Method and Impulse-Response Method

Tomoya Ono, Kikuji Hirose, and Hidekazu Goto
J. Comput. Theor. Nanosci. 6, 1789-1807 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Modeling of Plasmonic Waveguide Components and Networks
Georgios Veronis, ?ükrü Ekin Kocaba?, David A. B. Miller, and Shanhui Fan
J. Comput. Theor. Nanosci. 6, 1808-1826 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Fourth Quadrant in the , Plane: A New Frontier in Optics
E. N. Economou, M. Kafesaki, C. M. Soukoulis, and Th. Koschny
J. Comput. Theor. Nanosci. 6, 1827-1836 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Optimal Control for Open Quantum Systems: Qubits and Quantum Gates
R. Roloff, M. Wenin, and W. Pötz
J. Comput. Theor. Nanosci. 6, 1837-1863 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Operator Space and Discrete Phase Space Methods in Quantum Transport and Quantum Computing
Felix A. Buot
J. Comput. Theor. Nanosci. 6, 1864-1926 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Size Effects and Performance Assessment in Nanoscale Multigate MOSFET Structures
Mohamed Mohamed, Zlatan Aksamija, Andrés Godoy, Pierre Martin, Hyung-Seok Hahm, Wonsok Lee, Kyu Il Lee,
and Umberto Ravaioli

J. Comput. Theor. Nanosci. 6, 1927-1936 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Self-Consistent Simulation of Electrical Nonlinearities and Thermal Transport in Metallic Carbon Nanotubes
Marcelo A. Kuroda and Jean-Pierre Leburton
J. Comput. Theor. Nanosci. 6, 1937-1947 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Ion Rejection by Nanoporous Membranes in Pressure-Driven Molecular Dynamics Simulations
Kevin Leung and Susan B. Rempe
J. Comput. Theor. Nanosci. 6, 1948-1955 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Microscopic Modeling of Energy Dissipation and Decoherence in Open Quantum Systems:
Application to Semiconductor Nanodevices

David Taj, Rita C. Iotti, and Fausto Rossi
J. Comput. Theor. Nanosci. 6, 1956-1964 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Modelling the Bioenergetics of Halobacterium Salinarum with Petri Nets
R. C. H. del Rosario, E. Mendoza, and D. Oesterhelt
J. Comput. Theor. Nanosci. 6, 1965-1976 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 7 ( July 2009) pp.1383 - 1721


REVIEWS
Interactions of Porphyrins with Low-Dimensional Carbon Materials
Vladimir A. Basiuk, Flavio F. Contreras-Torres, María Bassiouk, and Elena V. Basiuk
J. Comput. Theor. Nanosci. 6, 1383-1411 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Recent Development of Plasmonic Metallic Subwavelength Structures: A Review
Yongqi Fu and Yong Yang
J. Comput. Theor. Nanosci. 6, 1412-1429 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Surface Interaction and Behavior of Poly(amidoamine) Dendrimers: Deformability and Lipid Bilayer Disruption
Istvan J. Majoros, Christopher R. Williams, Andrew C. Becker, and James R. Baker, Jr.
J. Comput. Theor. Nanosci. 6, 1430-1436 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Effects of Shock Waves on Biological Membranes: A Molecular Dynamics Study
Dimitris Drikakis, Javier Lechuga, and Sandip Pal
J. Comput. Theor. Nanosci. 6, 1437-1442 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Energetic Stability of Molybdenum Nanoclusters Studied with Basin-Hopping Monte Carlo and
Semi-Empirical Quantum Methods

J. A. Elliott and Y. Shibuta
J. Comput. Theor. Nanosci. 6, 1443-1451 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Transverse Resonance Circuit Modeling and Hertzian Potential Formulation for Integrated Optical Waveguides
Alessandro Massaro, Roberto Cingolani, Massimo De Vittorio, and Adriana Passaseo
J. Comput. Theor. Nanosci. 6, 1452-1457 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

On the Interplay Between Spin Polarization, Orbital Polarization and Spin-Orbit
Coupling in Actinides from Pa to Cm

M. Fhokrul Islam and Asok K. Ray
J. Comput. Theor. Nanosci. 6, 1458-1467 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Inducing Different Functional Properties to the External and Internal Surfaces of Single-Walled Carbon Nanotubes
M. Rajarajeswari, K. Iyakutti, M. W. C. Dharma-Wardana, and Y. Kawazoe
J. Comput. Theor. Nanosci. 6, 1468-1473 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Selective Absorption in Twolayered Optic Films
S. S. Pelemiš, J. P. Šetraj?i?, B. S. Markoski, N. V. Deli?, and S. M. Vu?enovi?
J. Comput. Theor. Nanosci. 6, 1474-1477 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Three-Dimensional Cube Representation of RNA Secondary Structure and Its Application
Zhi Cao, Bo Liao, Renfa Li, and Wen Zhu
J. Comput. Theor. Nanosci. 6, 1478-1481 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Adhesion of a Single-Walled Carbon Nanotube on Hydrogen-Terminated Silicon(111) Surface:
Molecular Mechanics Simulation Approach

J. Comput. Theor. Nanosci. 6, 1482-1486 (2009)
J. Comput. Theor. Nanosci. 6, 1482-1486 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Adsorption of Polar Molecules on Rb/Sr@C60. A Theoretical Analysis
Chia M. Chang and A. F. Jalbout
J. Comput. Theor. Nanosci. 6, 1487-1490 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Notes on the Thermostatistics of the Most Stable Ionic Au32 Isomers
Chia M. Chang, A. F. Jalbout, and F. F. Contreras-Torres
J. Comput. Theor. Nanosci. 6, 1491-1493 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Defect Diffusion Model and the Glass Transition in Nanoscale and Bulk Films
J. T. Bendler, J. J. Fontanella, M. F. Shlesinger, and M. C. Wintersgill
J. Comput. Theor. Nanosci. 6, 1494-1498 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Modified Schultz Index of Zig-Zag Polyhex Nanotubes
Shubo Chen
J. Comput. Theor. Nanosci. 6, 1499-1503 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Modified Schultz Index of C4C8 Nanotubes
Shubo Chen and Fangli Xia
J. Comput. Theor. Nanosci. 6, 1504-1510 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Analytical Formulation of Stress Distribution in Cellulose Nanocomposites
K. Momeni and R. S. Yassar
J. Comput. Theor. Nanosci. 6, 1511-1518 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Photon-Atom Entanglement Dynamics of -Type Atoms in Photonic Crystal Nano-Cavities
N. Foroozani, M. M. Golshan, and R. Safaiee
J. Comput. Theor. Nanosci. 6, 1519-1522 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Notes on the Reactivity of Some Functional Groups
Medhat Ibrahim and Abdel Aziz Mahmoud
J. Comput. Theor. Nanosci. 6, 1523-1526 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Natural Frequencies of Carbon Nanotubes Based on Simplified Bresse-Timoshenko Theory
Isaac Elishakoff and Demetris Pentaras
J. Comput. Theor. Nanosci. 6, 1527-1531 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Eliashberg and McMillan Equations Obtained from the BCS Hamiltonian and the Self-Consistent
Field Theory

Carlos Figueroa, Raúl Riera, René Betancourt-Riera, Eduardo Roca Oria, and Rodrigo Arturo Rosas-Burgos
J. Comput. Theor. Nanosci. 6, 1532-1541 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Using Fuzzy-logic and Neural Network Techniques to Evaluating Polyacrylonitrile Nanofiber Diameter
A. Shams Nateri and M. Hasanzadeh
J. Comput. Theor. Nanosci. 6, 1542-1545 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Modeling of Parallel Matrix Gold Nanowires
Antônio M. J. C. Neto, Gunar V. S. Mota, Rosivaldo S. Borges, and J. R. S. Botelho
J. Comput. Theor. Nanosci. 6, 1546-1548 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Ab-Initio Calculation on Synthesis and Transmission Co-Efficient for Atomic Chains Consisting of C and
Si Atoms

S. K. Ambavale and A. C. Sharma
J. Comput. Theor. Nanosci. 6, 1549-1555 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Ab-initio Study of Gallium Arsenide Nanowires
Satyendra Singh, Pankaj Srivastava, and Abhay Mishra
J. Comput. Theor. Nanosci. 6, 1556-1560 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Quantum Transport in a Biphenyl Molecule: Effects of Magnetic Flux Ø
Santanu K. Maiti
J. Comput. Theor. Nanosci. 6, 1561-1565 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Simple Method for Calculating Maximal Surface Temperature of Mine Hoister's Brake Shoe
During Emergency Braking

Bao Jiusheng, Zhu Zhencai, Yin Yan, and Peng Yuxing
J. Comput. Theor. Nanosci. 6, 1566-1570 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Schottky Barrier Field Effect Transistors with a Strained Carbon Nanotube Channel
Zoheir Kordrostami and Mohammad Hossein Sheikhi
J. Comput. Theor. Nanosci. 6, 1571-1579 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Study of Tunable Double-Walled Carbon Nanotube Oscillator
Jeong Won Kang, Do Young Kang, Young Gyu Choi, Sangkil Lee, and Ho Jung Hwang
J. Comput. Theor. Nanosci. 6, 1580-1584 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Carry Over Matrix for Nonlocal Beams on an Elastic Foundation with Application in Nanotechnology
Reha Artan and Aysegül Tepe
J. Comput. Theor. Nanosci. 6, 1585-1590 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Interactions of Td-C40, Td-C56 with X (X H, F) by Density Function Theory
Xuefei Zhao, Jin Yang, Ce Hao, Shenmin Li, and Jieshan Qiu
J. Comput. Theor. Nanosci. 6, 1591-1595 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational and Structural Analysis of Deleterious Mutations in Functional SNPs of CREBBP and
ARHGEF12 Oncogene in Acute Leukemia

C. George Priya Doss and Rao Sethumadhavan
J. Comput. Theor. Nanosci. 6, 1596-1604 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Influence of Band Non-Parabolicity on Few Ballistic Properties of III-V Quantum Wire Field Effect
Transistors Under Strong Inversion

Sitangshu Bhattacharya and Santanu Mahapatra
J. Comput. Theor. Nanosci. 6, 1605-1616 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Higher Order Cauchy-Born Rule Based Study of Chiral Single-Walled Carbon Nanotubes
J. B. Wang, X. Guo, and H. W. Zhang
J. Comput. Theor. Nanosci. 6, 1617-1621 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Catastrophe Model for the Friction Coefficient of Mine Hoister's Brake Shoe During Emergency Braking
Bao Jiusheng, Zhu Zhencai, Yin Yan, and Chen Guoan
J. Comput. Theor. Nanosci. 6, 1622-1625 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

An Uncertain Reasoning Approach with Applications to Target Identification and Software Detection
QingE Wu, TianShe Yang, and Yong Qi
J. Comput. Theor. Nanosci. 6, 1626-1636 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Theoretical Study of Resveratrol Oxidation
Bruno A. Q. Gomes, Auriekson N. Queiroz, and Rosivaldo S. Borges
J. Comput. Theor. Nanosci. 6, 1637-1639 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Nonlinear Effect of an Ultrashort Laser Pulse Propagation in Ti:Sapphire Crystal
Mounir Khelladi, Omar Seddiki, and Fethi Tarik Bendimerad
J. Comput. Theor. Nanosci. 6, 1640-1645 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Effect of Bond Ionicity on the Bandgap Bowing in Compound Semiconductor Alloys
Nacir Tit, Ihab M. Obaidat, and Hussain Alawadhi
J. Comput. Theor. Nanosci. 6, 1646-1653 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Bonding and Electronic Structure in [THFL2Lu]2( - : N2) L N(SiMe3)2 and C5Me4H Computational
Analysis of the Ligand Effect

Douniazed Hannachi, Nadia Ouddai, A. Ounissi, A. May, and H. Benflis
J. Comput. Theor. Nanosci. 6, 1654-1657 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Density Functional Theory Study of the Reactivity of Nitrobenzofurazan with a Series of 4-X-Substituted
Phenols

H. Merouani, N. Ouddai, M. Mokhtari, and N. Latelli
J. Comput. Theor. Nanosci. 6, 1658-1662 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

On the Structural Analysis and Electronic Properties of Chitosan/Hydroxyapatite Interaction
El-Sayed M. El-Sayed, Amina Omar, Medhat Ibrahim, and Wafa I. Abdel-Fattah
J. Comput. Theor. Nanosci. 6, 1663-1669 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Szeged Index of HAC5C7[r, p] Nanotubes
A. Iranmanesh and O. Khormali
J. Comput. Theor. Nanosci. 6, 1670-1679 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

An Effective Simulated Annealing Algorithm for Solving the Traveling Salesman Problem
Zicheng Wang, Xiutang Geng, and Zehui Shao
J. Comput. Theor. Nanosci. 6, 1680-1686 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Three-Dimensional Chemotaxis Model for a Single Bacterium
Ji Hwan Song and Dongchoul Kim
J. Comput. Theor. Nanosci. 6, 1687-1693 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A DFT Study of Aminophenol Stability
Emilin R. Silva, Auriekson N. Queiroz, Eduardo D. Almeida, and Rosivaldo S. Borges
J. Comput. Theor. Nanosci. 6, 1694-1696 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Effect of Isomery on the Current-Voltage Characteristics of Molecular Junction for Nano Electronic Devices
P. Aruna Priya, C. Preferential Kala, and D. John Thiruvadigal
J. Comput. Theor. Nanosci. 6, 1697-1701 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Shallow Donor Impurity Binding Energy in a V-Shaped Quantum Well Under Intense Laser Field
A. John Peter
J. Comput. Theor. Nanosci. 6, 1702-1705 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Numerical Method for Computing PI Index of Fullerene Molecules Containing Carbon Atoms
H. Sabaghian-Bidgoli and A. R. Ashrafi
J. Comput. Theor. Nanosci. 6, 1706-1708 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Study of the Specific Heat of a Hydrogenic Donor Impurity at the Center of a Spherical Quantum Dot in
Contact with a Heat Reservoir

M. Barati and N. Moradi
J. Comput. Theor. Nanosci. 6, 1709-1713 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Communication on the Stability of Crystalline Silver Halide Inside Nanostructures
Chia M. Chang and A. F. Jalbout
J. Comput. Theor. Nanosci. 6, 1714-1716 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Vibrational Analysis and DFT Calculations of Neutral and Ionic Au32 Clusters
Flavio F. Contreras-Torres and Jesús Flores-Mijangos
J. Comput. Theor. Nanosci. 6, 1717-1721 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 6 ( June 2009) pp.1211 - 1382


A SPECIAL ISSUE
Electronic Structure Calculations on Nanostructures: Nanocrystals, Nanowires, Fullerenes, Nanotubes
Guest Editors: Karl Sohlberg and Nikita Matsunaga
J. Comput. Theor. Nanosci. 6, 1211–1212 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEW
Chemistry of Single-Walled Carbon Nanotubes
Charles See Yeung, Wei Quan Tian, Lei Vincent Liu, and Yan Alexander Wang
J. Comput. Theor. Nanosci. 6, 1213–1235 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Mechanical Response of Aluminum Nanowires via Orbital-Free Density Functional Theory
Gregory S. Ho and Emily A. Carter
J. Comput. Theor. Nanosci. 6, 1236–1246 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Pseudopotentials on Grids: Application to the Electronic, Optical, and Vibrational Properties of Silicon Nanocrystals
James R. Chelikowsky, Yousef Saad, Tzu-Liang Chan, Murilo L. Tiago, A. T. Zayak, and Yunkai Zhou
J. Comput. Theor. Nanosci. 6, 1247–1261 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Surface States on Semiconductor Nanocrystals: The Effects of Unpassivated Dangling Bonds
Garnett W. Bryant
J. Comput. Theor. Nanosci. 6, 1262–1271 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Pseudopotential Theory of Electronic Excitations in Semiconductor Nanostructures
A. Franceschetti and M. C. Troparevsky
J. Comput. Theor. Nanosci. 6, 1272–1276 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Comparative Theoretical Study of the Size Dependent Electronic and Optical Properties in
CdS and CdSe Spherical Nanocrystals

Amjad Nazzal and Huaxiang Fu
J. Comput. Theor. Nanosci. 6, 1277–1289 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Performance of Electronic Structure Calculations on Blue Gene and Cray XT4 Computers
Andrey Asadchev, Brett M. Bode, and Mark S. Gordon
J. Comput. Theor. Nanosci. 6, 1290–1296 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Nanoscience with NWChem
Theresa L. Windus, Eric J. Bylaska, Kiril Tsemekhman, Jan Andzelm, and Niranjan Govind
J. Comput. Theor. Nanosci. 6, 1297–1304 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Carbon Clusters as Possible Defects in the SiC–SiO2 Interface
Hongli Dang, Ramkumar Gudipati, Yang Liu, Ying Li, Yingdi Liu, Heather L. Peterson, Matthew F. Chisholm,
Trinity Biggerstaff, Gerd Duscher, and Sanwu Wang

J. Comput. Theor. Nanosci. 6, 1305–1310 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Nanoclusters of Group-III Metal Atoms on Si(111)-7 ´ 7
Geunsik Lee, J. W. Chung, and Jai Sam Kim
J. Comput. Theor. Nanosci. 6, 1311–1319 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Sequential H2 Chemisorption and H Desorption on Icosahedral Pt13 and Pd13 Clusters: A Density Functional
Theory Study

Chenggang Zhou, Shujuan Yao, Jinping Wu, Liang Chen, Robert R. Forrey, and Hansong Cheng
J. Comput. Theor. Nanosci. 6, 1320–1327 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of
Energy and Interfragment Interaction Energy

Toshio Watanabe, Yuichi Inadomi, Hiroaki Umeda, Kaori Fukuzawa, Shigenori Tanaka,
Tatsuya Nakano, and Umpei Nagashima

J. Comput. Theor. Nanosci. 6, 1328–1337 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Modeling the Self-Assembly Dynamics of Macromolecular Protein Aggregates Underlying
Neurodegenerative Disorders

Zhenyuan Zhao, Rajiv Singh, Arghya Barman, Neil F. Johnson, and Rajeev Prabhakar
J. Comput. Theor. Nanosci. 6, 1338–1351 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Study on Phosphorescent Materials for Organic Electro-Luminescent Devices
Shiro Koseki, Toshio Asada, and Takeshi Matsushita
J. Comput. Theor. Nanosci. 6, 1352–1360 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Minimal Molecular Models for the Study of Nanostructures
Juan S. Gómez-Jeria
J. Comput. Theor. Nanosci. 6, 1361–1369 (2009)
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On the Protonated C60-Piperazine Double Adducts: Their Relative Stabilities and Vibronic
Coupling Induced Absorptions in the Visible Range

Hanying Xu and Karl Sohlberg
J. Comput. Theor. Nanosci. 6, 1370–1382 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]


 Volume 6, Number 5 ( May 2009) pp.951 - 1210


REVIEWS
Hierarchical Multiscale Modelling Scheme from First Principles to Mesoscale
Alexander Lyubartsev, Yaoquan Tu, and Aatto Laaksonen
J. Comput. Theor. Nanosci. 6, 951–959 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Validity Comparison Between Asymptotic Dispersion Energy Formalisms for Nanomaterials
John F. Dobson
J. Comput. Theor. Nanosci. 6, 960–971 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Continuum Modelling for Interactions Between Fullerenes and Other Carbon Nanostructures
Ngamta Thamwattana, Duangkamon Baowan, and James M. Hill
J. Comput. Theor. Nanosci. 6, 972–984 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Modeling Energy Conversion and Mass Transfer in Top-Down Nanomanufacturing Processes
Yong X. Gan
J. Comput. Theor. Nanosci. 6, 985–993 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Symmetric-Galerkin Boundary Element Analysis of the Quantized Fracture Mechanics
Stress Intensity Factors in Nanoscale Fracture

A.-V. Phan and H. V. Tippur
J. Comput. Theor. Nanosci. 6, 994–1000 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Applying DNA Computation to Integer-Planning Problem
Wang Lei
J. Comput. Theor. Nanosci. 6, 1001–1007 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Recognition of Chiral Vector Angle of Individual Single-Walled Carbon Nanotubes by
Image Processing Techniques

Maofa Wang, Xiaoping Zou, Jin Cheng, Guang Zhu, and Yi Su
J. Comput. Theor. Nanosci. 6, 1008–1012 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Magnetic Field Driven Nano Tippe Top
Yue Chan, Ngamta Thamwattana, and James M. Hill
J. Comput. Theor. Nanosci. 6, 1013–1020 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Investigations of Metal-Halide Salt Encapsulated Nanotubes: A Proposal for Nano-Explosives
Abraham F. Jalbout
J. Comput. Theor. Nanosci. 6, 1021–1029 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Beam Splitter Achieved by Using Metallic Structure with Nanoslits
Yong Yang, Yongqi Fu, Hanmin Yao, Song Hu, Shaolin Zhou, Wei Yan, Wangfu Chen, Guanxiao Cheng, and Zhan Li
J. Comput. Theor. Nanosci. 6, 1030–1033 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Tuning Optical Properties of Rhombic Hybrid Au-Ag Nanoparticles: A Discrete Dipole Approximation Calculation
Shaoli Zhu, Chunlei Du, Yongqi Fu, and Aiqun Liu
J. Comput. Theor. Nanosci. 6, 1034–1038 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Calculation of Strain Energy of Cantilevered Thick Multiwalled Carbon Nanotubes with
Varying Forces at the Free End

P. K. Patra, L. J. Singh, and S. Kumar
J. Comput. Theor. Nanosci. 6, 1039–1044 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Dynamical Wobbulations of Electronic Spin States in a Rashba Isotropic 2D Quantum Dot
R. Safaiee and M. M. Golshan
J. Comput. Theor. Nanosci. 6, 1045–1053 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Spectroscopic Analyses of Cellulose: Fourier Transform Infrared and Molecular Modelling Study
Medhat Ibrahim and Osama Osman
J. Comput. Theor. Nanosci. 6, 1054–1058 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Investigation of the Structures and Vibrational Spectroscopy on Some Derivatives of 3'-Azido-3'-Deoxythymidine
(AZT) and Ethyl 4-Acetamido-5-Amino-3-(pentan-3-yloxy) Cyclohex-1-Enecarboxylate (Tamiflu) Through
DFT Calculations

Ali Hashem Essa
J. Comput. Theor. Nanosci. 6, 1059–1063 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Calculation of the 15N NMR Chemical Shifts for Some Para-Substituted Anilines by Using
the HyperNMR Software Package

Ali Jameel Hameed, Ali Hashem Essa, and Ahmed A. S. Alwaaly
J. Comput. Theor. Nanosci. 6, 1064–1066 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Application of DNA Self-Assembly on Graph Coloring Problem
Xuncai Zhang, Ying Niu, Guangzhao Cui, and Jin Xu
J. Comput. Theor. Nanosci. 6, 1067–1074 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Near Field and Optical Diffraction of 3D Dielectric Corner by Transmission Line Modeling and
Multipole Expansion of Green's Function

Alessandro Massaro, Roberto Cingolani, Adriana Passaseo, and Massimo De Vittorio
J. Comput. Theor. Nanosci. 6, 1075–1080 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

How to Compute the Atomic Stress Objectively?
Bin Liu and Xinming Qiu
J. Comput. Theor. Nanosci. 6, 1081–1089 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Quantum Fluid Dynamics and Quantum Computational Fluid Dynamics
C. T. Lin, J. K. Kuo, and T. H. Yen
J. Comput. Theor. Nanosci. 6, 1090–1108 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Modified Schultz Index of Armchair Polyhex Nanotubes
Zhengming Xiao and Shubo Chen
J. Comput. Theor. Nanosci. 6, 1109–1114 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A New Approach to the Prediction of Partition Coefficients in Water/Organic Interfaces
R. Miotto, A. C. Ferraz, and Maurício S. Baptista
J. Comput. Theor. Nanosci. 6, 1115–1119 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical Study of (OH)3N2O3MOH, M = C, Si, Ge, Sn and N = Al, Ga, In, with Imogolite-Like Structure
Fernando Alvarez-Ramírez
J. Comput. Theor. Nanosci. 6, 1120–1124 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Initial Values Method for Symmetric Bending of Micro/Nano Annular Circular Plates Based on
Nonlocal Plate Theory

Reha Artan and Lutz Lehmann
J. Comput. Theor. Nanosci. 6, 1125–1130 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Effect of Electron–Electron Interactions in a Parabolic Quantum Dot Under the Influence of Magnetic Field
A. John Peter and S. Saravanakumar
J. Comput. Theor. Nanosci. 6, 1131–1135 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Identify the Most Significant Genes Based on Prim Algorithm of Minimal Spanning Tree
Yan Lu, Bo Liao, Wen Zhu, and Xinyuan Zhou
J. Comput. Theor. Nanosci. 6, 1136–1139 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Theoretical Study for Oxidative Metabolism of Salicylates
Ana D. T. Freire, Lucimara M. C. Landivar, Auriekson N. Queiroz, and Rosivaldo S. Borges
J. Comput. Theor. Nanosci. 6, 1140–1142 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Study of Hydrogen Self Diffusion in Platinum/Palladium Decorated Single-Walled Carbon
Nanotubes Using Molecular Dynamics Simulations

S. Jalili, A. Jaberi, M. G. Mahjani, and M. Jafarian
J. Comput. Theor. Nanosci. 6, 1143–1147 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Behaviour of Thin Magnetic Films at Low Temperatures
Vjekoslav Sajfert, Dušan Popov, Ljiljana Maškovic, and Bratislav Tošic
J. Comput. Theor. Nanosci. 6, 1148–1160 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Algorithm of Solving the Subset-Product Problem Based on DNA Tile Self-Assembly
Zhen Cheng, Jin Xu, Yufang Huang, Xuncai Zhang, and Kang Zhou
J. Comput. Theor. Nanosci. 6, 1161–1169 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Fabrication of Nanoscale Line Width Using the Improved Optical Maskless Lithographic System
Wenbo Jiang, Song Hu, Lixin Zhao, Wei Yan, Yong Yang, Shaolin Zhou, and Wangfu Chen
J. Comput. Theor. Nanosci. 6, 1170–1174 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Theoretical and Computational Modeling of Functionalization Energy for Highly Symmetrical Molecules:
Nanotubes and Fullerenes

Massimo Fusaro
J. Comput. Theor. Nanosci. 6, 1175–1180 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Elasticity of Single-Crystal Calcite by First-Principles Calculations
Junhua Zhao, Bin Zhou, Baiguo Liu, and Wanlin Guo
J. Comput. Theor. Nanosci. 6, 1181–1188 (2009)
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Persistent Current in a Mesoscopic Cylinder: Effects of Radial Magnetic Field
Santanu K. Maiti and Fatemeh Aeenehvand
J. Comput. Theor. Nanosci. 6, 1189–1193 (2009)
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C60 Randomly Rolling Around the Carbon Nanostring
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 1194–1196 (2009)
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C60 Randomly Interacting with a Carbon Nanostring Under Temperature Effect
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 1197–1199 (2009)
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Role of Transversal Phonon Modes in the Specific Heat Capacity of Multi-Wall Carbon Nanotubes
Mahmoud Jafari, Seyyed Farhad Masoudi, Majid Vaezzadeh, and Leila Bohloli Oskoui
J. Comput. Theor. Nanosci. 6, 1200–1203 (2009)
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A Numerical Method for Computing the Wiener Index of One-Heptagonal Carbon Nanocone
M. A. Alipour and A. R. Ashrafi
J. Comput. Theor. Nanosci. 6, 1204–1207 (2009)
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COMMUNICATION
On The Computational Modeling of Charge Conductivity in Biopolymers
Abraham F. Jalbout
J. Comput. Theor. Nanosci. 6, 1208–1210 (2009)
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 Volume 6, Number 4 ( April 2009) pp.805 - 949


A SPECIAL ISSUE
Physics and Chemistry of Nanoparticles
Guest Editor: Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 805 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEW
Modeling the Stochastic Dynamics of Biological Nano-Motors: An Overview of Recent Results
H. Rafii-Tabar and R. Tavakoli-Darestani
J. Comput. Theor. Nanosci. 6, 806–819 (2009)
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RESEARCH ARTICLES
On the Problem of the Formation of Structural Modifications in Cu and Ni Nanoclusters by the Crystallization
S. L. Gafner, L. V. Redel, and Yu. Ya. Gafner
J. Comput. Theor. Nanosci. 6, 820–827 (2009)
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Designing Superlattices Ultra Hard Coatings: Datamining Approach
H. Aourag, F. Saidi, S. Broderick, and K. Rajan
J. Comput. Theor. Nanosci. 6, 828–833 (2009)
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An Alternative Interpretation for the Spectral Response of Self-Assembled Pseudoisocyanine
J-Aggregates in Aqueous Solution

Demet Gülen
J. Comput. Theor. Nanosci. 6, 834–840 (2009)
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Formation Pathways and Energetic Stability of Icosahedral AgshellCocore Nanoclusters
G. Rossi, G. Schiappelli, and R. Ferrando
J. Comput. Theor. Nanosci. 6, 841–848 (2009)
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Multi-Objective Materials Design by Genetic Algorithms—Generalized for B1 and B2 Ionic Structures
R. Sreevathsan, B. Bhattacharya, G. Dinesh Kumar, and N. Chakraborti
J. Comput. Theor. Nanosci. 6, 849–856 (2009)
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Structures and Stabilities of Platinum–Gold Nanoclusters
Andrew Logsdail, Lauro Oliver Paz-Borbón, and Roy L. Johnston
J. Comput. Theor. Nanosci. 6, 857–866 (2009)
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A Density Functional Study of Ni2 and Ni13 Nanoclusters
Isik Onal, Asli Sayar, Alper Uzun, and Saim Ozkar
J. Comput. Theor. Nanosci. 6, 867–872 (2009)
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1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C70—A Theoretical Study
Lemi Türker and Selçuk Gümüs
J. Comput. Theor. Nanosci. 6, 873–879 (2009)
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Analytical Potential Functions Based on Force-Fields for Studying the Dynamics of Vibrationally Excited and
Reactive Carbon Nanotubes Interacting with Aminoacids

A. Mavrandonakis, S. C. Farantos, and G. Froudakis
J. Comput. Theor. Nanosci. 6, 880–885 (2009)
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Dipole (Hyper)Polarizability and Differential (Hyper)Polarizability in the Antimony Octamer Sb8
George Maroulis
J. Comput. Theor. Nanosci. 6, 886–893 (2009)
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Structure and Dynamics of Water Within Single Wall Carbon Nanotubes and
Self-Assembled Cyclic Peptide Nanotubes

Jennifer A. Carvajal-Diaz, Lijun Liu, and Tahir Cagin
J. Comput. Theor. Nanosci. 6, 894–902 (2009)
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On the Possibility of a Polymer-Like Nanorod Based on Columnar Stacked Single Benzenoid Carbon Rings
O. Baris Malcioglu and Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 903–907 (2009)
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Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations
Rengin Peköz and Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 908–920 (2009)
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Molecular Mechanics and Molecular Dynamics Simulations of Carbon Based Nanogears
Emre Tasci and Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 921–925 (2009)
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Structural, Electronic and Magnetic Properties of BN Nanotubes Doped with Mn and Cr:
Exploring the Potential for Device Technology

H. Kökten, H. Üstünel, and S. Erkoç
J. Comput. Theor. Nanosci. 6, 926–932 (2009)
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Enhancement of H2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring
Aytun Koyuncular Onay and Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 933–941 (2009)
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Transferability of Sutton-Chen Potential Parameters in Au–Ni Binary Metal Alloys
M. Uludogan, T. Çagin, and M. Tomak
J. Comput. Theor. Nanosci. 6, 942–949 (2009)
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 Volume 6, Number 3 ( March 2009) pp.465 - 803


REVIEW
Continuous Theory of Ferroelectric States in Ultrathin Films with Real Electrodes
A. M. Bratkovsky and A. P. Levanyuk
J. Comput. Theor. Nanosci. 6, 465–489 (2009)
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RESEARCH ARTICLES
Design of Highly Integrated Organic Nanodevice
Shirsley J. dos Santos da Silva and Jordan Del Nero
J. Comput. Theor. Nanosci. 6, 490–493 (2009)
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Modeling of Electrical Conductivity of Nickel Nanostrand Filled Polymer Matrix Composites
K. Li, X.-L. Gao, J. C. Fielding, and T. Benson Tolle
J. Comput. Theor. Nanosci. 6, 494–504 (2009)
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Multipolar Electrical Forces for Microscale Particle Manipulation
Hamid Dalir, Yasuko Yanagida, and Takeshi Hatsuzawa
J. Comput. Theor. Nanosci. 6, 505–513 (2009)
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Nanoscale Materials Modelling Using Neural Networks
Nikolaos Asproulis and Dimitris Drikakis
J. Comput. Theor. Nanosci. 6, 514–518 (2009)
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Advancing Lattice Path Models for Nanoparticle Percolation of Conductivity in a Non-Conductive Matrix
Joseph P. Brennan, Aihua Li, and Qun Huo
J. Comput. Theor. Nanosci. 6, 519–524 (2009)
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Propagation of Localized Bending Deformations in Microtubules
J. A. Tuszynski, S. Portet, J. M. Dixon, M. Nishino, and L.-Y. Yu-Lee
J. Comput. Theor. Nanosci. 6, 525–532 (2009)
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Electric Field and Intense Laser Radiation Effects on the Hydrogenic Donor Impurities of a
Cylindrical Nano-Wire

A. John Peter and M. Santhi
J. Comput. Theor. Nanosci. 6, 533–536 (2009)
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Application of Nonlocal Bars in Tension to Nanotechnology
Aysegul Tepe and Reha Artan
J. Comput. Theor. Nanosci. 6, 537–540 (2009)
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Electron Localization on Molecular Surfaces by Metal Adsorption
Abraham F. Jalbout and Thomas H. Seligman
J. Comput. Theor. Nanosci. 6, 541–544 (2009)
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C60 Nanosphere Randomly Rolling Around the Carbon Nanotube
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 545–547 (2009)
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Anchoring Silanols Radicals on Carbon Nanotubes
Solange B. Fagan, I. Zanella, A. G. Souza Filho, and J. Mendes Filho
J. Comput. Theor. Nanosci. 6, 548–551 (2009)
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Stability Analysis of Micro-Channel Flows for a Small Knudsen Number
Cai-jun Gan
J. Comput. Theor. Nanosci. 6, 552–556 (2009)
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DFT Study of Electronic Structure and Geometry on Derivative of Ethyl-4-Acetamido-5-Amino-3-(pentan-
3-yloxy)Cyclohex-1-Enecarboxylate

Ali Hashem Essa
J. Comput. Theor. Nanosci. 6, 557–560 (2009)
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3D Numerical Modeling and Extraction of Noise Parameters of Uniformly Doped
Metal-Semiconductor Field Effect Transistor Photodetector

K. Balasubadra, V. Rajamani, and K. Sankaranarayanan
J. Comput. Theor. Nanosci. 6, 561–570 (2009)
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C60 Nanosphere Randomly Rolling Around the Carbon Nanotube Under Temperature Effect
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 571–573 (2009)
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Analysis of the Vibrational Spectra and Thermal Parameters of C60 Chalcogenide Dimers
Medhat Ibrahim, Ali Jameel Hameed, and Ali Hashem Essa
J. Comput. Theor. Nanosci. 6, 574–577 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Complexation of C60 with 10-Methyl-10H-9-Chalca-10-Aza, Phospha and Arsa-Anthracene.
A Theoretical Study

A. F. Jalbout and Ali Jameel Hameed
J. Comput. Theor. Nanosci. 6, 578–582 (2009)
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Modulation Instability and Pattern Formation in Damped Molecular Systems
Conrad B. Tabi, Alidou Mohamadou, and Timoléon C. Kofané
J. Comput. Theor. Nanosci. 6, 583–592 (2009)
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Molecular Dynamics Simulation of Valveless Pumping in a Closed Nanofluidic Tube System:
A Study of the Local Streaming Velocity

J. S. Hansen and J. T. Ottesen
J. Comput. Theor. Nanosci. 6, 593–598 (2009)
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Quantitative Characterization of Reactivity Descriptors of Nitrobenzofuroxan
N. Latelli, A. May, N. Ouddai, and M. Mokhtari
J. Comput. Theor. Nanosci. 6, 599–604 (2009)
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Parameterization of Theoretical Methods in the Calculation of Nano-Expulsion Energies
Aned de Leon
J. Comput. Theor. Nanosci. 6, 605–609 (2009)
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Elongated Focal Length of Plasmonic Photon Sieves for Imaging at Near-Field
Yongqi Fu, Xiuli Zhou, and Wei Zhao
J. Comput. Theor. Nanosci. 6, 610–616 (2009)
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Unique Beaming Properties of Plasmonic Zone Plate-Like Subwavelength Metallic Structures
Yongqi Fu, Xiuli Zhou, and Wei Zhao
J. Comput. Theor. Nanosci. 6, 617–624 (2009)
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Graphene Nano-Ribbons Under Tension
Zhiping Xu
J. Comput. Theor. Nanosci. 6, 625–628 (2009)
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Computational Evaluation of a Prospective Antimicrobial Peptide for Application in Nanomedicine
R. Rajasekaran and Rao Sethumadhavan
J. Comput. Theor. Nanosci. 6, 629–634 (2009)
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Bond-Length and -Energy Variation of Small Gold Nanoparticles
Weihong Qi, Baiyun Huang, and Mingpu Wang
J. Comput. Theor. Nanosci. 6, 635–639 (2009)
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Aromatic Character Studies on Mn0,± (M = Ir, Pt; n = 3, 4) Clusters via Nucleus-Independent
Chemical Shifts (NICS) Calculation and Geometric Structure

Xiurong Zhang, Yanna Cui, and Lingli Hong
J. Comput. Theor. Nanosci. 6, 640–643 (2009)
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Molecular Dynamics Investigation of Loading Rate Effects on Mechanical-Failure Behaviour of FCC Metals
Bohayra Mortazavi, Akbar Afaghi Khatibi and Constantin Politis
J. Comput. Theor. Nanosci. 6, 644–652 (2009)
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The Vibrations of Carbon Nanotubes in Nonlocal Elasticity
Reha Artan and Lutz Lehmann
J. Comput. Theor. Nanosci. 6, 653–661 (2009)
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The Modified Schultz Index of Nanotubes Covered by C4
Zhengming Xiao, Shubo Chen, and Junfeng Li
J. Comput. Theor. Nanosci. 6, 662–666 (2009)
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Light Absorption by Thin Nano-Composite Films with Different Distributions of Inclusions Along Film Thickness
V. Lozovski, G. Strilchuk, and S. Khihlovski
J. Comput. Theor. Nanosci. 6, 667–672 (2009)
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Sadhana: A New Topological Index for Carbon Nanotubes (CNTs)
Sufia Aziz, Anju Das Manikpuri, Padmakar V. Khadikar, and Peter E. John
J. Comput. Theor. Nanosci. 6, 673–675 (2009)
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Research of Stochastic Resonance in Cascaded Bistable System
Zhang Guang-Lu and Wang Fu-Zhong
J. Comput. Theor. Nanosci. 6, 676–681 (2009)
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Molecular Modeling and FTIR Study for K, Na, Ca and Mg Coordination with Organic Acid
Medhat Ibrahim
J. Comput. Theor. Nanosci. 6, 682–685 (2009)
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The Electronic Spin-Subbands States Entanglement in a Rashba 2D Isotropic Quantum Dot
R. Safaiee, N. Foroozani, and M. M. Golshan
J. Comput. Theor. Nanosci. 6, 686–691 (2009)
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Composition and Space Structure of Nanoshells
E. F. Kustov
J. Comput. Theor. Nanosci. 6, 692–705 (2009)
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Theoretical Study and Correlation Analysis of Para-Substituted Phenyl-N-Benzylnitrone
Ali Hashem Essa, Basil A. Saleh, and Ali Jameel Hameed
J. Comput. Theor. Nanosci. 6, 706–709 (2009)
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Tuning of Electron Transport Through a Quantum Wire: An Exact Study
Santanu K. Maiti
J. Comput. Theor. Nanosci. 6, 710–716 (2009)
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Nanomagnet Coupling Phenomena in Quantum Nernst Effect
Mehrdad Salehian, Majid Vaezzadeh, Mehdi Vaezzadeh, Mohammadreza Saeidi, and Reza Jalali
J. Comput. Theor. Nanosci. 6, 717–720 (2009)
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Intrinsic Electric Field as a Control Mechanism of Intracellular Transport Along Microtubules
M. V. Sataric, U. Kozmidis-Luburic, Lj. Budinski-Petkovic, and I. Loncarevic
J. Comput. Theor. Nanosci. 6, 721–731 (2009)
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Single-Wall GaN Nanotubes: A Density Functional Theory Study of Ga-69 and N-14 Quadrupole Coupling Constants
Ahmad Seif and Asadollah Boshra
J. Comput. Theor. Nanosci. 6, 732–736 (2009)
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Study of Xe Adsorption on Single Wall Silicon Nanotubes Using Molecular Dynamics Simulation
S. Jalili and R. Ashrafi
J. Comput. Theor. Nanosci. 6, 737–741 (2009)
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A SPECIAL SECTION
A Special Section on Numerical Methods for Optical Nanostructures
Guest Editor: Christian Hafner
J. Comput. Theor. Nanosci. 6, 742–743 (2009)
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RESEARCH ARTICLES
Ultracompact Surface Plasmon Polariton Beam Focusing with Metal-Coated Nanoshell Structures
Xudong Cui and Daniel Erni
J. Comput. Theor. Nanosci. 6, 744–748 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Symmetry Decomposed Multiple Multipole Program Calculation of Plasmonic Particles on Substrate for
Biosensing Applications

Takumi Sannomiya, Janos Vörös, and Christian Hafner
J. Comput. Theor. Nanosci. 6, 749–756 (2009)
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Surface Plasmons on Thin, Metallic Films
Michael Bergmair, Ulrich Dobramysl, and Kurt Hingerl
J. Comput. Theor. Nanosci. 6, 757–762 (2009)
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Comparison of Numerical Methods for the Analysis of Plasmonic Structures
Jasmin Smajic, Christian Hafner, Ludmila Raguin, Kakhaber Tavzarashvili, and Matthew Mishrikey
J. Comput. Theor. Nanosci. 6, 763–774 (2009)
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Computations of Lossy Bloch Waves in Two-Dimensional Photonic Crystals
Christian Engström, Christian Hafner, and Kersten Schmidt
J. Comput. Theor. Nanosci. 6, 775–783 (2009)
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Electromagnetic Fields Scattered by Sub-Wavelength Sized Object of Drude Type Material in the Optical Region,
Using a Finite Element Time Domain Method

Benedikt Oswald and Patrick Leidenberger
J. Comput. Theor. Nanosci. 6, 784–794 (2009)
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Analysis of Extreme Light Transmission Through a Nanohole in a Metal Film Based on Discrete Sources Method
Elena Eremina, Yuri Eremin, Natalia Grishina, and Thomas Wriedt
J. Comput. Theor. Nanosci. 6, 795–803 (2009)
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 Volume 6, Number 2 ( February 2009) pp.233 - 463


A SPECIAL ISSUE
Structural, Electronic and Optical Properties of Nanostructures
Guest Editors: John R. H. Xie, Jijun Zhao, Wei-Guo Yin, and Hao Wang
J. Comput. Theor. Nanosci. 6, 233–238 (2009)
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REVIEWS
Structures, Stabilities, Electronic and Optical Properties of Fullerenes (C50–C68) and Derivatives
Wei Quan Tian, De-Li Chen, Yan-Hong Cui, and Ji-Kang Feng
J. Comput. Theor. Nanosci. 6, 239–256 (2009)
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Recent Progress in the Computational Study of Silicon and Germanium Clusters with
Transition Metal Impurities

Ju-Guang Han and Frank Hagelberg
J. Comput. Theor. Nanosci. 6, 257–269 (2009)
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Molecular Mechanics Interaction Models for Optical Electronic Properties
Lasse Jensen, Per-Olof Åstrand, and Kurt V. Mikkelsen
J. Comput. Theor. Nanosci. 6, 270–291 (2009)
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Metal-Cage Bonding, Molecular Structures and Vibrational Spectra of Endohedral Fullerenes:
Bridging Experiment and Theory

A. A. Popov
J. Comput. Theor. Nanosci. 6, 292–317 (2009)
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Structure of Medium-Sized Au Clusters by First-Principles
Dongxu Tian and Jijun Zhao
J. Comput. Theor. Nanosci. 6, 318–326 (2009)
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How Different Are BN Nanotubes from Carbon Nanotubes?
Zhen Zhou and Yafei Li
J. Comput. Theor. Nanosci. 6, 327–334 (2009)
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Grand Canonical Monte Carlo Method for Gas Adsorption and Separation
E. Tylianakis and G. E. Froudakis
J. Comput. Theor. Nanosci. 6, 335–348 (2009)
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RESEARCH ARTICLES
Interaction of Impurity Atom with C60 Fullerene Cage: A Density Functional Theory (DFT) Analysis
Sandeep Nigam and Chiranjib Majumder
J. Comput. Theor. Nanosci. 6, 349–353 (2009)
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Investigation of Electronic Energy Levels in InAs Quantum Dot with Shape of Lens by Using B-Spline Technique
Wei Liu, X. Q. Meng, H. X. Qiao, and Rui-Hua Xie
J. Comput. Theor. Nanosci. 6, 354–358 (2009)
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Theoretical Optical Absorption and Photoelectron Spectra of Small Endohedral Gold Clusters
Chad Killblane, Yi Gao, and X. C. Zeng
J. Comput. Theor. Nanosci. 6, 359–363 (2009)
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Structural and Electronic Properties of Amorphous Semiconductors Hg0.5Cd0.5Te: A First-Principles Study
Liang Wang, Xiao-Shuang Chen, Xiao-Hao Zhou, Wei Lu, and Ji-Jun Zhao
J. Comput. Theor. Nanosci. 6, 364–368 (2009)
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Binding Energies and Electronic Properties of Hydrogen Adsorptions on 4-Å Carbon Nanotubes
L. Miao, H. J. Liu, Y. W. Wen, X. Zhou, C. Z. Hu, and J. Shi
J. Comput. Theor. Nanosci. 6, 369–373 (2009)
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Structural and Electronic Properties of PbnSn Clusters (n = 1–9)
Shenglan Xu, Huaizhong Xing, Zongling Ding, Yan Huang, Xiaoshuang Chen, and Yu Shi
J. Comput. Theor. Nanosci. 6, 374–378 (2009)
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Structural, Electronic and Spectroscopic Properties of C50 (D3) Derivatives: C50X12 (X = H, F, Cl, Br)
Chen-Wei Jiang, Rui-Hua Xie, Fu-Li Li, and Wei-Ping Zhong
J. Comput. Theor. Nanosci. 6, 379–389 (2009)
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The Self-Consistent and Environment-Dependent Hamiltonian and Its Application to Carbon Nanoparticles
Wei Quan Tian, Ming Yu, Chris Leahy, Chakram S. Jayanthi, and Shi-Yu Wu
J. Comput. Theor. Nanosci. 6, 390–396 (2009)
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Optimization of Optical and Electronic Properties of Carbon Fullerenes: Symmetry-Reduced C60 and
Dumbbell-Like Novel Structures

M. Riad Manaa
J. Comput. Theor. Nanosci. 6, 397–402 (2009)
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Electronic Properties of Thin Film Periodic Nanostructures
Travis Sjostrom, Daniel C. Mattis, Wei-Guo Yin, and Wei Ku
J. Comput. Theor. Nanosci. 6, 403–417 (2009)
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Electric Polarizability and Hyperpolarizability of the Copper Tetramer (Cu4) from Ab Initio and
Density Functional Theory Calculations

George Maroulis and Anastasios Haskopoulos
J. Comput. Theor. Nanosci. 6, 418–427 (2009)
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Theoretical Study of the Encapsulation of Li2Al4 Inside the Zigzag Single-Walled Carbon Nanotubes (SWNTs)
Jing-xiang Zhao and Yi-hong Ding
J. Comput. Theor. Nanosci. 6, 428–433 (2009)
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Relativistic Density Functional Theory Study on the 139 La Chemical Shifts and Electronic Spectra of La2@C72
Peng Jin, Weihong Mi, Ce Hao, Shenmin Li, and Zhanxian Gao
J. Comput. Theor. Nanosci. 6, 434–438 (2009)
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The Adsorption, Vibration and Diffusion of Hydrogen Atoms on Platinum Low-Index Surfaces
Yanjie Yu, Jin Yang, Ce Hao, Xuefei Zhao, and Zexin Wang
J. Comput. Theor. Nanosci. 6, 439–448 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Which is the Lowest-Energy Structure of Al13 Clusters: Assessment of Different
Exchange-Correlation Functionals in Density Functional Theory

Lu Wang and Jijun Zhao
J. Comput. Theor. Nanosci. 6, 449–453 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Density Functional Theory Calculations of Water Fullerenes: (H2O)n Clusters with n = 20–40
Jingjing Liu, Lu Wang, and Jijun Zhao
J. Comput. Theor. Nanosci. 6, 454–458 (2009)
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The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La2@C80
Junfeng Zhang, Mei Ge, Xiangyang Miao, Shenmin Li, Ce Hao, and Xiangfu Jia
J. Comput. Theor. Nanosci. 6, 459–463 (2009)
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 Volume 6, Number 1 ( January 2009) pp.1 - 232


REVIEW
Computational Studies of Catalytic Particles for Carbon Nanotube Growth
Kim Bolton, Feng Ding, Anders Börjesson, Wuming Zhu, Haiming Duan, Arne Rosén,
Avetik R. Harutyunyan, and Stefano Curtarolo

J. Comput. Theor. Nanosci. 6, 1–15 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
A First-Principles Study of the Interactions of Fe Atom with Single-Wall Zigzag SiC Nanotubes
Kazi M. Alam and Asok K. Ray
J. Comput. Theor. Nanosci. 6, 16–29 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Endohedral Li/Li+ Doped Stone-Wales Defected Carbon Nanocapsules
Rengin Peköz and Sakir Erkoç
J. Comput. Theor. Nanosci. 6, 30–40 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Atomistic Simulations of the Nonlinear Deformation and Damage Modes of Super Carbon Nanotubes
Yuli Chen, Yajun Yin, Yonggang Huang, and Keh-Chih Hwang
J. Comput. Theor. Nanosci. 6, 41–45 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Parallel Molecular Dynamics Simulation of Head-on Collision of Two Nanoscale Droplets with Low Relative Speed
R.-R. Juang, Y.-M. Lee, C.-H. Chiang, J.-S. Wu, Y.-L. Hsu, and S.-W. Chau
J. Comput. Theor. Nanosci. 6, 46–53 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Interactive Design Strategy for a Multi-Functional PAMAM Dendrimer-Based Nano-Therapeutic Using
Computational Models and Experimental Analysis

Inhan Lee, Istvan J. Majoros, Christopher R. Williams, Brian D. Athey, and James R. Baker, Jr.
J. Comput. Theor. Nanosci. 6, 54–60 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Study on Mechanical Properties and Interfacial Morphology of an
Aluminum Matrix Nanocomposite Reinforced by b-Silicon Carbide Nanoparticles

H. Gu, X.-L. Gao, and X. C. Li
J. Comput. Theor. Nanosci. 6, 61–72 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Multiple Addition of Methylamine to Fullerene C60: A Density Functional Theory Study
Oscar Amelines-Sarria and Vladimir A. Basiuk
J. Comput. Theor. Nanosci. 6, 73–79 (2009)
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Computational Notes on the Analysis of C59-Zn, C59-Cd and C59-Hg Fullerenes
Medhat Ibrahim, Hanan El-Haes, A. F. Jalbout, Ahmed A. I. Khalil, and A. de Leon
J. Comput. Theor. Nanosci. 6, 80–84 (2009)
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Analysis of C60 Doping with Gallium, Indium and Phosphorus Using Semiempirical Molecular Modelling
Medhat Ibrahim, Hanan El-Haes, A. F. Jalbout, Ali Jameel Hameed, and A. de Leon
J. Comput. Theor. Nanosci. 6, 85–88 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

An Elementary Neuro-Morphic Circuit for Visual Motion Detection with Single-Electron Devices
Based on Correlation Neural Networks

Andrew Kilinga Kikombo, Tetsuya Asai, and Yoshihito Amemiya
J. Comput. Theor. Nanosci. 6, 89–95 (2009)
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Numerical Simulation of the Temperature Field in the Vacuum Vessel Preparing Nanopowder by DC Arc Method
Bao Jiusheng, Zhu Zhencai, Yin Yan, and Liu Tonggang
J. Comput. Theor. Nanosci. 6, 96–100 (2009)
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Capacitive Effects in a Three-Terminal Organic Nano-Device
Marcos Allan Leite Reis, Aldilene Saraiva-Souza, and Jordan Del Nero
J. Comput. Theor. Nanosci. 6, 101–105 (2009)
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Numerical Study of Optical Properties of Ag/SiO2/Ag Sandwich Nanobowties
Lanying Yang, Chunlei Du, and Xiangang Luo
J. Comput. Theor. Nanosci. 6, 106–111 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Einstein Relation in n-Channel Inversion Layers of Nonlinear Optical, Optoelectronic and Related Materials:
Simplified Theory, Relative Comparison and Suggestion for an Experimental Determination

S. Bhattacharya, R. Sarkar, D. De, S. Mukherjee, S. Pahari, A. Saha, S. Roy, N. C. Paul, S. Ghosh, and K. P. Ghatak
J. Comput. Theor. Nanosci. 6, 112–134 (2009)
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Carbon Nanotube and Nanostring Circle as Molecular Motor Under Temperature Effect
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 135–137 (2009)
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Analysis of Dioxin Using Ab Initio Molecular Modelling Technique
Medhat Ibrahim and Osama Mahmoud
J. Comput. Theor. Nanosci. 6, 138–141 (2009)
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The Polarization Properties in Ferroelectric Nanofilms Investigated by Molecular Dynamics Simulation
Daining Fang and Yongliang Sang
J. Comput. Theor. Nanosci. 6, 142–147 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Monte Carlo Simulation on the RKKY Interactions of Co-Doped ZnS and ZnSe Nano-Films
Abraham F. Jalbout, Flavio F. Contreras-Torres, Amlan K. Roy, and Aned de Leon
J. Comput. Theor. Nanosci. 6, 148–152 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Second and Third Harmonic Generation Susceptibilities of Spherical Quantum Dots: Effects of Impurities,
Electric Field and Size

Ibrahim Karabulut and Sotirios Baskoutas
J. Comput. Theor. Nanosci. 6, 153–156 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Spatial Dependent Effective Mass for Donor Binding Energies in a Quantum Well in the Influence of an Electric Field
A. John Peter and L.. Caroline Sugirtham
J. Comput. Theor. Nanosci. 6, 157–161 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

The Possibility of Achieving Extra High Exciton Concentration in Thin Molecular Films
Vjekoslav Sajfert, Petar Mali, Bednar Nikola, and Bratislav Tošic
J. Comput. Theor. Nanosci. 6, 162–171 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Circuit Modeling of Discontinuous Planar Waveguides at High Frequencies
Alessandro Massaro, Roberto Cingolani, Adriana Passaseo, and Massimo De Vittorio
J. Comput. Theor. Nanosci. 6, 172–177 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Study on Resonance Characteristics of Gigahertz Carbon Nanotube Motor
Jeong Won Kang, Chung Sang Won, Gi Han Ryu, and Young Gyu Choi
J. Comput. Theor. Nanosci. 6, 178–186 (2009)
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Fractional Periodic Persistent Current in a Twisted Normal Metal Loop: An Exact Result
Santanu K. Maiti
J. Comput. Theor. Nanosci. 6, 187–191 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Rn Atom Inside a Carbon Nanotube Under Temperature Effect
Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 192–194 (2009)
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Coupling Behaviors and Decoupling Transitions of CdTe-ZnTe Symmetric versus Asymmetric
Double-Quantum Wells

Nacir Tit and Ihab M. Obaidat
J. Comput. Theor. Nanosci. 6, 195–205 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

Transmission, Correlation Analysis and Substituent Electronic Effects on Mulliken Charges of
Para-Substituted 1-(arylmethylene)-1H-Cyclopropa[b]Benzenes, and Para-Substituents
1-(diarylmethylene)-1H-Cyclopropa[b]Naphthalenes

Ali Hashem Essa
J. Comput. Theor. Nanosci. 6, 206–211 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

A Study on Isolated Zigzag Single Wall ZnS Nanotubes Using Ab-Initio Pseudopotential Method
Vikas Thakur, P. S. Bisht, U. P. Verma, and P. Raja Ram
J. Comput. Theor. Nanosci. 6, 212–215 (2009)
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Modeling Applicable DNA Nano Networks
Reza Mohammadzadegan, Zoheir Kordrostami, and Mohammad Hossein Shiekhi
J. Comput. Theor. Nanosci. 6, 216–221 (2009)
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Investigation of the Stochastic Dynamics of Nanomotor Protein: Effect of Bistable Potential Type
Masumeh Foroutan
J. Comput. Theor. Nanosci. 6, 222–230 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]

COMMUNICATION
First-Order Transition of a Nanoscale Heteropolymer Chain with Lennard-Jones Potential
Abraham F. Jalbout and Aned de Leon
J. Comput. Theor. Nanosci. 6, 231–232 (2009)
[Abstract] [Full Text - PDF] [Purchase Article]



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