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Journal
of Computational and Theoretical Nanoscience
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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, 24472450 (2009) [Abstract]
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REVIEWS Beyond
the GW Approximation: Recent Developments and Future Perspectives
F. Aryasetiawan and T. Miyake J. Comput. Theor.
Nanosci. 6, 24512473 (2009) [Abstract]
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Optimization of Many-Body Wave Function
Ryo Maezono J. Comput. Theor. Nanosci. 6, 24742482
(2009) [Abstract]
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Article]
Full-Potential Screened
Korringa-Kohn-Rostoker Method and Its Applications Masako
Ogura and Hisazumi Akai J. Comput. Theor. Nanosci. 6, 24832498
(2009) [Abstract]
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Article]
Organic/Metal Interfaces: From Elementary
Electronic Structure to Organic Electronic Devices Susumu
Yanagisawa J. Comput. Theor. Nanosci. 6, 24992513
(2009) [Abstract]
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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, 25142520 (2009) [Abstract]
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Ballistic Electron Transport Through Atomic
Nanowires Shigeru Tsukamoto, Yoshiyuki Egami, and
Tomoya Ono J. Comput. Theor. Nanosci. 6, 25212544
(2009) [Abstract]
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RESEARCH
ARTICLES First Principle Calculation for High
Harmonic Generation in Diamond T. Otobe, K. Yabana,
and J.-I. Iwata J. Comput. Theor. Nanosci. 6, 25452549
(2009) [Abstract]
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Article]
Variational Density-Functional Perturbation
Theory with Ultrasoft Pseudopotentials Ikutaro
Hamada, Tatsuki Oda, Naoshi Suzuki, and Hiroshi Katayama-Yoshida
J. Comput. Theor. Nanosci. 6, 25502558 (2009) [Abstract]
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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, 25592566
(2009) [Abstract]
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Article]
Biorthogonal Linear-Scaling Approach for the
Transcorrelated Method Masashi Kojo and Kikuji Hirose J.
Comput. Theor. Nanosci. 6, 25672575 (2009) [Abstract]
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Direct Minimization of Energy Functional for
Few-Body Electron Systems H. Goto, T. Yamashiki, S.
Saito, and K. Hirose J. Comput. Theor. Nanosci. 6, 25762582
(2009) [Abstract]
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Theoretical Study of Electronic and Atomic
Structures of (MnO)n Hiori Kino,
Lucas K. Wagner, and Lubos Mitas J. Comput. Theor.
Nanosci. 6, 25832588 (2009) [Abstract]
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Article]
Structural and Magnetic Properties of Room
Temperature Ferromagnets NiCrZ Van An Dinh, Kazunori
Sato, and Hiroshi Katayama-Yoshida J. Comput. Theor.
Nanosci. 6, 25892596 (2009) [Abstract]
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Article]
Electronic Structure and Magnetic Anisotropy
in Iron Chains from a First-Principles Study Masahito
Tsujikawa and Tatsuki Oda J. Comput. Theor. Nanosci. 6,
25972602 (2009) [Abstract]
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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, 26032607 (2009) [Abstract]
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Article]
Electronic and Magnetic Properties of Ca and
Sr Pnictides in a Tetragonally Distorted Structure Masaaki
Geshi J. Comput. Theor. Nanosci. 6, 26082615 (2009)
[Abstract]
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Article]
A Comment on Half-Metallic Antiferromagnetic
Compounds Junjiro Kanamori and Hisazumi Akai J.
Comput. Theor. Nanosci. 6, 26162618 (2009) [Abstract]
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Article]
The Stable Site and Diffusion of Impurity Cu
in Si H. Yamaguchi, K. Shirai, and H.
Katayama-Yoshida J. Comput. Theor. Nanosci. 6, 26192623
(2009) [Abstract]
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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, 26242628 (2009) [Abstract]
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Calculation of Fermi Surface and Its
Application to Li-Doped -Boron
H. Dekura, K. Shirai, and A. Yanase J. Comput. Theor.
Nanosci. 6, 26292634 (2009) [Abstract]
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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, 26352639 (2009) [Abstract]
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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, 26402647 (2009) [Abstract]
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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,
26482655 (2009) [Abstract]
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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, 26562661 (2009) [Abstract]
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Theoretical Study on Electron Transport
Through Graphene Strip with Defects Yoshiyuki Egami J.
Comput. Theor. Nanosci. 6, 26622667 (2009) [Abstract]
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Table of Contents to Volume 6, Number 112,
2009 J. Comput. Theor. Nanosci. 6, 26692683 (2009) [Abstract]
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Author Index to Volume 6, Number 112,
2009 J. Comput. Theor. Nanosci. 6, 26842701 (2009) [Abstract]
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Subject Index to Volume 6, Number 112,
2009 J. Comput. Theor. Nanosci. 6, 27022711 (2009) [Abstract]
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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, 23452346
(2009) [Abstract]
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Article]
REVIEWS Nanotube
Oscillators: Properties and Applications Jeong-Won
Kang and Ho-Jung Hwang J. Comput. Theor. Nanosci. 6, 23472379
(2009) [Abstract]
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Article]
Finite-Difference Time-Domain (FDTD) Model
for Traveling-Wave Photodetectors Soon-Cheol Kong
and Young-Wan Choi J. Comput. Theor. Nanosci. 6, 23802387
(2009) [Abstract]
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RESEARCH
ARTICLES Searching Protein Folding Pathways by
Optimization of Actions In-Ho Lee and Seung-Yeon Kim
J. Comput. Theor. Nanosci. 6, 23882392 (2009) [Abstract]
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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, 23932397 (2009) [Abstract]
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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, 23982401 (2009) [Abstract]
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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, 24022406 (2009) [Abstract]
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DFT Study for Calix[4]tube Complexed with
Alkali Metal Ion Kwangho Kim and Jong-In Choe J.
Comput. Theor. Nanosci. 6, 24072411 (2009) [Abstract]
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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, 24122416 (2009) [Abstract]
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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, 24172422 (2009)
[Abstract]
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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, 24232426 (2009) [Abstract]
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Article]
Numerical Simulation on Deformation During
Molding Process for Thermal Nano Imprint Lithography
Bum-Goo Cho and Taeyoung Won J. Comput. Theor.
Nanosci. 6, 24272430 (2009) [Abstract]
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Article]
A Study of Circuit Model Parameter
Generation for Giga-Bit Nano Memory Device Jun-Ha
Lee J. Comput. Theor. Nanosci. 6, 24312436 (2009)
[Abstract]
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Article]
A Study on Parasitic Resistance in
Nano-Scale Transistors Jun-Ha Lee J.
Comput. Theor. Nanosci. 6, 24372441 (2009) [Abstract]
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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, 24422445 (2009) [Abstract]
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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, 20612074 (2009)
[Abstract]
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Article]
DNA Nanotechnology and Computer Systems of
Nucleic Acids Jinhao Zhu and Yongli Mi J.
Comput. Theor. Nanosci. 6, 20752087 (2009) [Abstract]
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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, 20882145 (2009) [Abstract]
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Article]
Computational Nanotechnology in Biomedical
Nanometrics and Nano-Materials Baliram Lone J.
Comput. Theor. Nanosci. 6, 21462151 (2009) [Abstract]
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Article]
RESEARCH
ARTICLES Effect of Areal Density on the Growth
Morphology of Nanotube Forests Haicheng Guo and Wei
Lu J. Comput. Theor. Nanosci. 6, 21522155 (2009)
[Abstract]
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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, 21562163
(2009) [Abstract]
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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, 21642169 (2009) [Abstract]
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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, 21702178 (2009) [Abstract]
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The Use of Shape Grammar-Cellular Automata
for Modeling Molecular Dynamics Thomas H. Speller,
Jr. J. Comput. Theor. Nanosci. 6, 21792193 (2009)
[Abstract]
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Article]
The Degree Distance of Nanotubes Covered by
C4 Junfeng Li, Shubo Chen, Fangli Xia,
and Tao Long J. Comput. Theor. Nanosci. 6, 21942197
(2009) [Abstract]
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Article]
Node Based Clustering Method on ProteinProtein
Interaction Network4 Hao Liu, Bo Liao,
Zhi Cao, Wen Zhu, and Renfa Li J. Comput. Theor. Nanosci.
6, 21982202 (2009) [Abstract]
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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, 22032208 (2009) [Abstract]
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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, 22092216 (2009) [Abstract]
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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, 22172223
(2009) [Abstract]
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Article]
Structural Segregation and Ordering of
Trimetallic CuAgAu Nanoclusters H. B.
Liu, M. A. Espinosa-Medina, E. Sosa, and G. Carbajal-De la Torre
J. Comput. Theor. Nanosci. 6, 22242227 (2009) [Abstract]
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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, 22282234 (2009) [Abstract]
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Article]
Spin Precession in a Quasi-1D Rashba Quantum
Loop M. M. Golshan, R. Safaiee, and N. Foroozani
J. Comput. Theor. Nanosci. 6, 22352241 (2009) [Abstract]
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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, 22422246 (2009) [Abstract]
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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, 22472254 (2009) [Abstract]
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Article]
A
SPECIAL SECTION Uncertainty Quantification in
Nanoscale Modeling Guest Editor: Roger Ghanem J.
Comput. Theor. Nanosci. 6, 2255 (2009) [Abstract]
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Article]
RESEARCH
ARTICLES Probabilistic Electromechanical Modeling
of Nanostructures with Random Geometry M. Arnst and
R. Ghanem J. Comput. Theor. Nanosci. 6, 22562272
(2009) [Abstract]
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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, 22732282
(2009) [Abstract]
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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, 22832297
(2009) [Abstract]
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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, 22982306
(2009) [Abstract]
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Uncertainty Quantification of the Subsurface
Failure of Composites with Nanoscale Constituents D.
Arbelaez and T. I. Zohdi J. Comput. Theor. Nanosci. 6,
23072316 (2009) [Abstract]
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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, 23172333
(2009) [Abstract]
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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,
23342343 (2009) [Abstract]
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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, 19771978 (2009) [Abstract]
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Article]
REVIEW Photonic
Nanojets Alexander Heifetz, Soon-Cheol Kong, Alan V.
Sahakian, Allen Taflove, and Vadim Backman J. Comput.
Theor. Nanosci. 6, 19791992 (2009) [Abstract]
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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, 19932000 (2009) [Abstract]
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A Variational Approach for Propagation in
Ferromagnetic Nanowired Composite Judith Spiegel and
Isabelle Huynen J. Comput. Theor. Nanosci. 6, 20012008
(2009) [Abstract]
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Article]
On Certain Design Criteria for Nanoantennas
in the Visible Andrea Alù and Nader Engheta
J. Comput. Theor. Nanosci. 6, 20092015 (2009) [Abstract]
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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, 20162023 (2009) [Abstract]
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Gold, Copper, Silver and Aluminum
Nanoantennas to Enhance Spontaneous Emission A.
Mohammadi, V. Sandoghdar, and M. Agio J. Comput. Theor.
Nanosci. 6, 20242030 (2009) [Abstract]
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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,
20312039 (2009) [Abstract]
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On the Convergence and Accuracy of Numerical
Mode Computations of Surface Plasmon Waveguides Pierre
Berini and Robin Buckley J. Comput. Theor. Nanosci. 6,
20402053 (2009) [Abstract]
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Article]
Surface Plasmon Excitation in Fibonacci
Metal-Dielectric Multilayers Kihong Kim, Jong Whan
Yoo, and Hanjo Lim J. Comput. Theor. Nanosci. 6, 20542059
(2009) [Abstract]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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Recent Development of Plasmonic Metallic
Subwavelength Structures: A Review Yongqi Fu and
Yong Yang J. Comput. Theor. Nanosci. 6, 1412-1429 (2009)
[Abstract]
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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]
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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]
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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]
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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]
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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]
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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]
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Selective Absorption in Twolayered Optic
Films S. S. Pelemi, J. P. etraj?i?, B.
S. Markoski, N. V. Deli?, and S. M. Vu?enovi? J. Comput.
Theor. Nanosci. 6, 1474-1477 (2009) [Abstract]
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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]
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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]
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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]
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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]
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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]
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Modified Schultz Index of Zig-Zag Polyhex
Nanotubes Shubo Chen J. Comput. Theor.
Nanosci. 6, 1499-1503 (2009) [Abstract]
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The Modified Schultz Index of C4C8
Nanotubes Shubo Chen and Fangli Xia J.
Comput. Theor. Nanosci. 6, 1504-1510 (2009) [Abstract]
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Analytical Formulation of Stress
Distribution in Cellulose Nanocomposites K. Momeni
and R. S. Yassar J. Comput. Theor. Nanosci. 6, 1511-1518
(2009) [Abstract]
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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]
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Computational Notes on the Reactivity of
Some Functional Groups Medhat Ibrahim and Abdel Aziz
Mahmoud J. Comput. Theor. Nanosci. 6, 1523-1526 (2009) [Abstract]
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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]
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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]
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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]
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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]
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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]
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Ab-initio Study of Gallium Arsenide
Nanowires Satyendra Singh, Pankaj Srivastava, and
Abhay Mishra J. Comput. Theor. Nanosci. 6, 1556-1560
(2009) [Abstract]
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Quantum Transport in a Biphenyl Molecule:
Effects of Magnetic Flux Ø
Santanu K. Maiti J. Comput. Theor. Nanosci. 6,
1561-1565 (2009) [Abstract]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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Szeged Index of HAC5C7[r,
p] Nanotubes A. Iranmanesh and O. Khormali J.
Comput. Theor. Nanosci. 6, 1670-1679 (2009) [Abstract]
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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]
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Article]
Three-Dimensional Chemotaxis Model for a
Single Bacterium Ji Hwan Song and Dongchoul Kim J.
Comput. Theor. Nanosci. 6, 1687-1693 (2009) [Abstract]
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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]
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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]
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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]
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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]
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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]
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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]
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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]
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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, 12111212 (2009) [Abstract]
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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, 12131235 (2009) [Abstract]
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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,
12361246 (2009) [Abstract]
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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, 12471261 (2009) [Abstract]
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Surface States on Semiconductor
Nanocrystals: The Effects of Unpassivated Dangling Bonds
Garnett W. Bryant J. Comput. Theor. Nanosci. 6,
12621271 (2009) [Abstract]
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Pseudopotential Theory of Electronic
Excitations in Semiconductor Nanostructures A.
Franceschetti and M. C. Troparevsky J. Comput. Theor.
Nanosci. 6, 12721276 (2009) [Abstract]
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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, 12771289 (2009) [Abstract]
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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, 12901296 (2009) [Abstract]
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Computational Nanoscience with NWChem
Theresa L. Windus, Eric J. Bylaska, Kiril Tsemekhman, Jan
Andzelm, and Niranjan Govind J. Comput. Theor. Nanosci.
6, 12971304 (2009) [Abstract]
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Carbon Clusters as Possible Defects in the
SiCSiO2 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,
13051310 (2009) [Abstract]
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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, 13111319
(2009) [Abstract]
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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, 13201327
(2009) [Abstract]
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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, 13281337 (2009) [Abstract]
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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, 13381351 (2009) [Abstract]
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Article]
Theoretical Study on Phosphorescent
Materials for Organic Electro-Luminescent Devices Shiro
Koseki, Toshio Asada, and Takeshi Matsushita J. Comput.
Theor. Nanosci. 6, 13521360 (2009) [Abstract]
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Minimal Molecular Models for the Study of
Nanostructures Juan S. Gómez-Jeria J.
Comput. Theor. Nanosci. 6, 13611369 (2009) [Abstract]
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Article]
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, 13701382
(2009) [Abstract]
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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, 951959 (2009) [Abstract]
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Article]
Validity Comparison Between Asymptotic
Dispersion Energy Formalisms for Nanomaterials John
F. Dobson J. Comput. Theor. Nanosci. 6, 960971
(2009) [Abstract]
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Continuum Modelling for Interactions Between
Fullerenes and Other Carbon Nanostructures Ngamta
Thamwattana, Duangkamon Baowan, and James M. Hill J.
Comput. Theor. Nanosci. 6, 972984 (2009) [Abstract]
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RESEARCH
ARTICLES Modeling Energy Conversion and Mass
Transfer in Top-Down Nanomanufacturing Processes Yong
X. Gan J. Comput. Theor. Nanosci. 6, 985993 (2009)
[Abstract]
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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, 9941000 (2009) [Abstract]
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Article]
Applying DNA Computation to Integer-Planning
Problem Wang Lei J. Comput. Theor. Nanosci.
6, 10011007 (2009) [Abstract]
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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, 10081012
(2009) [Abstract]
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Magnetic Field Driven Nano Tippe Top
Yue Chan, Ngamta Thamwattana, and James M. Hill J.
Comput. Theor. Nanosci. 6, 10131020 (2009) [Abstract]
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Theoretical Investigations of Metal-Halide
Salt Encapsulated Nanotubes: A Proposal for Nano-Explosives
Abraham F. Jalbout J. Comput. Theor. Nanosci. 6, 10211029
(2009) [Abstract]
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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, 10301033
(2009) [Abstract]
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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, 10341038 (2009) [Abstract]
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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, 10391044 (2009) [Abstract]
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Dynamical Wobbulations of Electronic Spin
States in a Rashba Isotropic 2D Quantum Dot R.
Safaiee and M. M. Golshan J. Comput. Theor. Nanosci. 6,
10451053 (2009) [Abstract]
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Spectroscopic Analyses of Cellulose: Fourier
Transform Infrared and Molecular Modelling Study Medhat
Ibrahim and Osama Osman J. Comput. Theor. Nanosci. 6,
10541058 (2009) [Abstract]
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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, 10591063 (2009)
[Abstract]
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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, 10641066 (2009) [Abstract]
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Application of DNA Self-Assembly on Graph
Coloring Problem Xuncai Zhang, Ying Niu, Guangzhao
Cui, and Jin Xu J. Comput. Theor. Nanosci. 6, 10671074
(2009) [Abstract]
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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, 10751080 (2009) [Abstract]
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How to Compute the Atomic Stress
Objectively? Bin Liu and Xinming Qiu J.
Comput. Theor. Nanosci. 6, 10811089 (2009) [Abstract]
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Quantum Fluid Dynamics and Quantum
Computational Fluid Dynamics C. T. Lin, J. K. Kuo,
and T. H. Yen J. Comput. Theor. Nanosci. 6, 10901108
(2009) [Abstract]
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The Modified Schultz Index of Armchair
Polyhex Nanotubes Zhengming Xiao and Shubo Chen J.
Comput. Theor. Nanosci. 6, 11091114 (2009) [Abstract]
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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, 11151119 (2009) [Abstract]
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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, 11201124 (2009) [Abstract]
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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, 11251130 (2009) [Abstract]
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Effect of ElectronElectron
Interactions in a Parabolic Quantum Dot Under the Influence of
Magnetic Field A. John Peter and S. Saravanakumar
J. Comput. Theor. Nanosci. 6, 11311135 (2009) [Abstract]
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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, 11361139 (2009) [Abstract]
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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, 11401142 (2009) [Abstract]
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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, 11431147 (2009) [Abstract]
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Behaviour of Thin Magnetic Films at Low
Temperatures Vjekoslav Sajfert, Duan Popov,
Ljiljana Makovic, and Bratislav Toic J.
Comput. Theor. Nanosci. 6, 11481160 (2009) [Abstract]
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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, 11611169 (2009) [Abstract]
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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, 11701174
(2009) [Abstract]
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Theoretical and Computational Modeling of
Functionalization Energy for Highly Symmetrical Molecules: Nanotubes
and Fullerenes Massimo Fusaro J. Comput.
Theor. Nanosci. 6, 11751180 (2009) [Abstract]
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Elasticity of Single-Crystal Calcite by
First-Principles Calculations Junhua Zhao, Bin Zhou,
Baiguo Liu, and Wanlin Guo J. Comput. Theor. Nanosci. 6,
11811188 (2009) [Abstract]
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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, 11891193
(2009) [Abstract]
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C60 Randomly Rolling Around the Carbon
Nanostring Antônio Maia de Jesus Chaves Neto
J. Comput. Theor. Nanosci. 6, 11941196 (2009) [Abstract]
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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,
11971199 (2009) [Abstract]
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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, 12001203
(2009) [Abstract]
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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,
12041207 (2009) [Abstract]
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COMMUNICATION
On The Computational Modeling of Charge
Conductivity in Biopolymers Abraham F. Jalbout J.
Comput. Theor. Nanosci. 6, 12081210 (2009) [Abstract]
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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]
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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, 806819 (2009) [Abstract]
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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, 820827
(2009) [Abstract]
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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, 828833
(2009) [Abstract]
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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, 834840 (2009) [Abstract]
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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, 841848 (2009) [Abstract]
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Multi-Objective Materials Design by Genetic
AlgorithmsGeneralized for B1 and B2 Ionic Structures
R. Sreevathsan, B. Bhattacharya, G. Dinesh Kumar, and N.
Chakraborti J. Comput. Theor. Nanosci. 6, 849856
(2009) [Abstract]
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Structures and Stabilities of PlatinumGold
Nanoclusters Andrew Logsdail, Lauro Oliver Paz-Borbón,
and Roy L. Johnston J. Comput. Theor. Nanosci. 6, 857866
(2009) [Abstract]
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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, 867872 (2009) [Abstract]
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1,3-Dipolar Cycloaddition Reactions of
1-Methyl-3-Oxidopyridinium Betaine with C70A
Theoretical Study Lemi Türker and Selçuk
Gümüs J. Comput. Theor. Nanosci. 6, 873879
(2009) [Abstract]
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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, 880885 (2009) [Abstract]
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Dipole (Hyper)Polarizability and
Differential (Hyper)Polarizability in the Antimony Octamer Sb8
George Maroulis J. Comput. Theor. Nanosci.
6, 886893 (2009) [Abstract]
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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, 894902
(2009) [Abstract]
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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, 903907 (2009) [Abstract]
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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, 908920 (2009) [Abstract]
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Molecular Mechanics and Molecular Dynamics
Simulations of Carbon Based Nanogears Emre Tasci and
Sakir Erkoç J. Comput. Theor. Nanosci. 6, 921925
(2009) [Abstract]
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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, 926932 (2009) [Abstract]
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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, 933941 (2009) [Abstract]
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Transferability of Sutton-Chen Potential
Parameters in AuNi Binary Metal Alloys M.
Uludogan, T. Çagin, and M. Tomak J. Comput. Theor.
Nanosci. 6, 942949 (2009) [Abstract]
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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, 465489 (2009) [Abstract]
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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, 490493
(2009) [Abstract]
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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, 494504 (2009) [Abstract]
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Multipolar Electrical Forces for Microscale
Particle Manipulation Hamid Dalir, Yasuko Yanagida,
and Takeshi Hatsuzawa J. Comput. Theor. Nanosci. 6, 505513
(2009) [Abstract]
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Nanoscale Materials Modelling Using Neural
Networks Nikolaos Asproulis and Dimitris Drikakis
J. Comput. Theor. Nanosci. 6, 514518 (2009) [Abstract]
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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, 519524 (2009) [Abstract]
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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, 525532 (2009) [Abstract]
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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, 533536 (2009) [Abstract]
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Application of Nonlocal Bars in Tension to
Nanotechnology Aysegul Tepe and Reha Artan J.
Comput. Theor. Nanosci. 6, 537540 (2009) [Abstract]
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Electron Localization on Molecular Surfaces
by Metal Adsorption Abraham F. Jalbout and Thomas H.
Seligman J. Comput. Theor. Nanosci. 6, 541544
(2009) [Abstract]
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C60 Nanosphere Randomly Rolling Around the
Carbon Nanotube Antônio Maia de Jesus Chaves
Neto J. Comput. Theor. Nanosci. 6, 545547 (2009)
[Abstract]
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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,
548551 (2009) [Abstract]
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Stability Analysis of Micro-Channel Flows
for a Small Knudsen Number Cai-jun Gan J.
Comput. Theor. Nanosci. 6, 552556 (2009) [Abstract]
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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, 557560 (2009) [Abstract]
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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, 561570 (2009) [Abstract]
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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,
571573 (2009) [Abstract]
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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, 574577 (2009) [Abstract]
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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, 578582 (2009)
[Abstract]
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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, 583592 (2009) [Abstract]
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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, 593598 (2009)
[Abstract]
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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,
599604 (2009) [Abstract]
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Parameterization of Theoretical Methods in
the Calculation of Nano-Expulsion Energies Aned de
Leon J. Comput. Theor. Nanosci. 6, 605609 (2009)
[Abstract]
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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, 610616
(2009) [Abstract]
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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, 617624 (2009) [Abstract]
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Graphene Nano-Ribbons Under Tension
Zhiping Xu J. Comput. Theor. Nanosci. 6, 625628
(2009) [Abstract]
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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, 629634 (2009) [Abstract]
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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, 635639
(2009) [Abstract]
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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, 640643 (2009) [Abstract]
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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, 644652 (2009) [Abstract]
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The Vibrations of Carbon Nanotubes in
Nonlocal Elasticity Reha Artan and Lutz Lehmann J.
Comput. Theor. Nanosci. 6, 653661 (2009) [Abstract]
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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, 662666
(2009) [Abstract]
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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, 667672
(2009) [Abstract]
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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, 673675 (2009) [Abstract]
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Research of Stochastic Resonance in Cascaded
Bistable System Zhang Guang-Lu and Wang Fu-Zhong
J. Comput. Theor. Nanosci. 6, 676681 (2009) [Abstract]
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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, 682685 (2009)
[Abstract]
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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, 686691 (2009) [Abstract]
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Composition and Space Structure of
Nanoshells E. F. Kustov J. Comput. Theor.
Nanosci. 6, 692705 (2009) [Abstract]
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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, 706709 (2009) [Abstract]
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Tuning of Electron Transport Through a
Quantum Wire: An Exact Study Santanu K. Maiti J.
Comput. Theor. Nanosci. 6, 710716 (2009) [Abstract]
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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, 717720 (2009) [Abstract]
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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, 721731
(2009) [Abstract]
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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, 732736 (2009) [Abstract]
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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, 737741 (2009) [Abstract]
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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, 742743 (2009)
[Abstract]
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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, 744748 (2009) [Abstract]
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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, 749756
(2009) [Abstract]
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Surface Plasmons on Thin, Metallic Films
Michael Bergmair, Ulrich Dobramysl, and Kurt Hingerl
J. Comput. Theor. Nanosci. 6, 757762 (2009) [Abstract]
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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, 763774
(2009) [Abstract]
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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, 775783 (2009) [Abstract]
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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, 784794 (2009) [Abstract]
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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, 795803
(2009) [Abstract]
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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, 233238 (2009) [Abstract]
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REVIEWS Structures,
Stabilities, Electronic and Optical Properties of Fullerenes (C50C68)
and Derivatives Wei Quan Tian, De-Li Chen, Yan-Hong
Cui, and Ji-Kang Feng J. Comput. Theor. Nanosci. 6, 239256
(2009) [Abstract]
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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, 257269 (2009) [Abstract]
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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, 270291 (2009) [Abstract]
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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, 292317 (2009) [Abstract]
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Structure of Medium-Sized Au Clusters by
First-Principles Dongxu Tian and Jijun Zhao J.
Comput. Theor. Nanosci. 6, 318326 (2009) [Abstract]
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How Different Are BN Nanotubes from Carbon
Nanotubes? Zhen Zhou and Yafei Li J.
Comput. Theor. Nanosci. 6, 327334 (2009) [Abstract]
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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, 335348
(2009) [Abstract]
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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, 349353 (2009) [Abstract]
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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, 354358 (2009) [Abstract]
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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, 359363 (2009) [Abstract]
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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, 364368 (2009) [Abstract]
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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, 369373 (2009) [Abstract]
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Structural and Electronic Properties of PbnSn
Clusters (n = 19) Shenglan Xu, Huaizhong Xing,
Zongling Ding, Yan Huang, Xiaoshuang Chen, and Yu Shi J.
Comput. Theor. Nanosci. 6, 374378 (2009) [Abstract]
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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, 379389 (2009) [Abstract]
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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, 390396 (2009) [Abstract]
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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, 397402 (2009)
[Abstract]
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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, 403417
(2009) [Abstract]
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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, 418427 (2009) [Abstract]
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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, 428433 (2009) [Abstract]
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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, 434438 (2009) [Abstract]
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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, 439448 (2009) [Abstract]
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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, 449453
(2009) [Abstract]
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Density Functional Theory Calculations of
Water Fullerenes: (H2O)n Clusters
with n = 2040 Jingjing Liu, Lu Wang, and Jijun
Zhao J. Comput. Theor. Nanosci. 6, 454458 (2009)
[Abstract]
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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, 459463
(2009) [Abstract]
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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, 115
(2009) [Abstract]
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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, 1629 (2009) [Abstract]
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Article]
Endohedral Li/Li+ Doped Stone-Wales Defected
Carbon Nanocapsules Rengin Peköz and Sakir
Erkoç J. Comput. Theor. Nanosci. 6, 3040
(2009) [Abstract]
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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, 4145 (2009) [Abstract]
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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, 4653 (2009) [Abstract]
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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, 5460
(2009) [Abstract]
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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, 6172 (2009) [Abstract]
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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, 7379 (2009) [Abstract]
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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, 8084
(2009) [Abstract]
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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, 8588 (2009) [Abstract]
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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, 8995 (2009) [Abstract]
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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, 96100 (2009) [Abstract]
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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, 101105 (2009) [Abstract]
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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, 106111 (2009) [Abstract]
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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, 112134 (2009) [Abstract]
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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,
135137 (2009) [Abstract]
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Analysis of Dioxin Using Ab Initio Molecular
Modelling Technique Medhat Ibrahim and Osama Mahmoud
J. Comput. Theor. Nanosci. 6, 138141 (2009) [Abstract]
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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, 142147 (2009) [Abstract]
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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, 148152 (2009)
[Abstract]
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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, 153156
(2009) [Abstract]
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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, 157161 (2009) [Abstract]
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The Possibility of Achieving Extra High
Exciton Concentration in Thin Molecular Films Vjekoslav
Sajfert, Petar Mali, Bednar Nikola, and Bratislav Toic J.
Comput. Theor. Nanosci. 6, 162171 (2009) [Abstract]
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Circuit Modeling of Discontinuous Planar
Waveguides at High Frequencies Alessandro Massaro,
Roberto Cingolani, Adriana Passaseo, and Massimo De Vittorio J.
Comput. Theor. Nanosci. 6, 172177 (2009) [Abstract]
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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, 178186 (2009) [Abstract]
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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, 187191
(2009) [Abstract]
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Rn Atom Inside a Carbon Nanotube Under
Temperature Effect Antônio Maia de Jesus
Chaves Neto J. Comput. Theor. Nanosci. 6, 192194
(2009) [Abstract]
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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, 195205 (2009) [Abstract]
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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, 206211
(2009) [Abstract]
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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, 212215 (2009) [Abstract]
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Modeling Applicable DNA Nano Networks
Reza Mohammadzadegan, Zoheir Kordrostami, and Mohammad Hossein
Shiekhi J. Comput. Theor. Nanosci. 6, 216221 (2009)
[Abstract]
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Investigation of the Stochastic Dynamics of
Nanomotor Protein: Effect of Bistable Potential Type
Masumeh Foroutan J. Comput. Theor. Nanosci. 6, 222230
(2009) [Abstract]
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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, 231232 (2009) [Abstract]
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