PREFACE
A Special Issue on Theoretical and Computational Studies of Interlocked Molecules and
Molecular Devices
Guest Editor: Karl Sohlberg
J. Comput. Theor. Nanosci. 3 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEW
An Introduction to Modeling Interlocked Molecule Systems and Application to a “Molecular Elevator”
Karl Sohlberg and Ki-Ho Lee
J. Comput. Theor. Nanosci. 3, 865–873 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Free Energy Calculations (FEP and TI): Conformational Preference of a Cyclodextrinic [2]Catenane: A Case Study
Miguel de Federico and Carlos Jaime
J. Comput. Theor. Nanosci. 3, 874–879 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Molecular Dynamics Study on Oscillation of a Carbon Nanotube Inside an Encapsulating Boron–Nitride Nanotube
Jeong Won Kang, Ho Jung Hwang, and Qing Jiang
J. Comput. Theor. Nanosci. 3, 880–884 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamic Studies of Viral-Protein Based Nano-Actuators
A. Dubey, C. Mavroidis, and M. S. Tomassone
J. Comput. Theor. Nanosci. 3, 885–897 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Buckling, Bundling, and Pattern Formation: From Semi-Flexible Polymers to Assemblies of Interacting Filaments
Jan Kierfeld, Petra Gutjahr, Torsten Kühne, Pavel Kraikivski, and Reinhard Lipowsky
J. Comput. Theor. Nanosci. 3, 898–911 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

From Sliding Nucleosomes to Twirling DNA Motors
Igor M. Kulic, Rochish Thaokar, and Helmut Schiessel
J. Comput. Theor. Nanosci. 3, 912–921 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Robust Mathematical Formulation for Studying Elastically Coupled Motor-Cargo Systems
Hongyun Wang
J. Comput. Theor. Nanosci. 3, 922–932 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Mesoscopic Spatiotemporal Dynamics of Linear and Rotary Molecular Motors
Edeltraud Gehrig and Ortwin Hess
J. Comput. Theor. Nanosci. 3, 933–950 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Gating Efficiency of Single-Molecule Transistors
Chao-Cheng Kaun and Tamar Seideman
J. Comput. Theor. Nanosci. 3, 951–956 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Conduction Characteristics from the Intrinsic Molecular Properties
Nikita Matsunaga
J. Comput. Theor. Nanosci. 3, 957–963 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamical Simulations of Point Mutation Occurring at the 198-th Site of Prion Protein
Yong Zhang, Jun Qian, Peng-Ye Wang, and Zhong-Can Ou-Yang
J. Comput. Theor. Nanosci. 3, 964–969 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Structural and Conductance Transitions of Rotaxane Based Nanostructures and Application in Nanorecording
Hongjun Gao, Wei Ji, and Min Feng
J. Comput. Theor. Nanosci. 3, 970–981 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Semi-Classical Quantization of the Shuttling Eigenstates in a [2]Rotaxane
Ari Silver and Karl Sohlberg
J. Comput. Theor. Nanosci. 3, 982–988 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Table of Contents to Volume 3, Number 1–6, 2006
J. Comput. Theor. Nanosci. 3, 989–993 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Author Index to Volume 3, Number 1–6, 2006
J. Comput. Theor. Nanosci. 3, 994–1000 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Subject Index to Volume 3, Number 1–6, 2006
J. Comput. Theor. Nanosci. 3, 1001–1005 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REPORT
Nanobiology Think Tank: Computational and Theoretical Nanoscience is Taking off at the
National Cancer Institute
I. A. Sidorov and D. S. Dimitrov
J. Comput. Theor. Nanosci. 3, 599–602 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Large-Scale Hierarchical Molecular Modeling of Nanostructured Biological Materials
Markus J. Buehler
J. Comput. Theor. Nanosci. 3, 603–623 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular-Spintronics: The Art of Driving Spin Through Molecules
S. Sanvito and A. R. Rocha
J. Comput. Theor. Nanosci. 3, 624–642 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Computational Framework for Nanoscale Self-Assembly of Collagen Fiber
Ramana M. Pidaparti, Karthik Murugesan, and Hiroki Yokota
J. Comput. Theor. Nanosci. 3, 643–648 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Unique Electromagnetic Photon Field Using Feynman’s Electron Characteristics and Maxwell’s Equations
Dale M. Grimes and Craig A. Grimes
J. Comput. Theor. Nanosci. 3, 649–663 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Effect of Gas Adsorption on Carbon Nanotubes Properties
Seifollah Jalili and Roya Majidi
J. Comput. Theor. Nanosci. 3, 664–669 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Mechanics of Protein Crystals: Atomistic Modeling of Elasticity and Fracture
Markus J. Buehler
J. Comput. Theor. Nanosci. 3, 670–683 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Design and Characterization of Minority Gate as a Universal Logic for Quantum-Dot Cellular Automata
Samir Roy, Biswajit Saha, and Biplab K. Sikdar
J. Comput. Theor. Nanosci. 3, 684–695 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Early Stages of Quantum Dot Self-Assembly: A Kinetic Monte Carlo Simulation
Qiyang Hu and Nasr M. Ghoniem
J. Comput. Theor. Nanosci. 3, 696–701 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Permeation in Gramicidin Ion Channels by Directly Estimating the Potential of
Mean Force Using Brownian Dynamics Simulations
Vikram Krishnamurthy, Matthew Hoyles, Rayan Saab, and Shin-Ho Chung
J. Comput. Theor. Nanosci. 3, 702–711 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

On the Theory of Novel Solid-State Terahertz Sources: Renormalization and Bloch Equations
F. A. Buot
J. Comput. Theor. Nanosci. 3, 712–726 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Debye Screening Length in Ultrathin Films of Nonlinear Optical, Optoelectronic, and Related Materials:
Simplified Theory and Suggestion for Experimental Determination
K. P. Ghatak, S. Bhattacharya, H. Saikia, D. Baruah, A. Saikia, K. M. Singh, A. Ali, S. N. Mitra, P. K. Bose, and A. Sinha
J. Comput. Theor. Nanosci. 3, 727–751 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Clustered Ensemble Averaging: A Technique for Visualizing Qualitative Features of Stochastic Simulations
Kayne M. Smith, David C. Banks, Neil Druckman, Kevin Beason, and M. Yousuff Hussaini
J. Comput. Theor. Nanosci. 3, 752–760 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Optical Absorption Spectra of V+4 Isomers: One Example of First-Principles Theoretical Spectroscopy with
Time-Dependent Density Functional Theory
J. I. Martínez, A. Castro, A. Rubio, and J. A. Alonso
J. Comput. Theor. Nanosci. 3, 761–766 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Interaction of Porphines with Single-Walled Carbon Nanotubes: A DFT Study with Minimal Basis Set
Vladimir A. Basiuk
J. Comput. Theor. Nanosci. 3, 767–774 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Iminodiacetate as a Chelating Agent for Histidine: A Theoretical Study
Bartosz Trzaskowski, Stepan G. Stepanian, Andrzej Les, Pierre A. Deymier, Roberto Guzman, and
Ludwik Adamowicz
J. Comput. Theor. Nanosci. 3, 775–784 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Structural, Electronic, and Spectroscopic Properties of Saturn-Type Labile Fullerene C₅₀ Derivatives
Chiu Fung Cheung, Paul S. Hsu, and John R. H. Xie
J. Comput. Theor. Nanosci. 3, 785–797 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Nonlinear Extension of Single-Walled Carbon Nanotubes Analyzed by a Continuum Model Based on a
Higher-Order Cauchy-Born Rule
JinBao Wang, Xu Guo, and HongWu Zhang
J. Comput. Theor. Nanosci. 3, 798–802 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Counting the Number of Hetero Fullerenes
Modjtaba Ghorbani and Ali Reza Ashrafi
J. Comput. Theor. Nanosci. 3, 803–810 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Analysis and Evaluation of Output Characteristics of Gaussian Doped Nanoscale MOSFET Using Green’s Function Approach
Ritambhar Roy and S. Dasgupta
J. Comput. Theor. Nanosci. 3, 811–817 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

PREFACE
A Special Section on THEORETICAL AND COMPUTATIONAL CHEMISTRY OF COMPLEX SYSTEMS
Guest Editor: GuanHua Chen
J. Comput. Theor. Nanosci. 3 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Development of Ab Initio Calculation for Electron Transport and the Effects of Lead and
Contact Structures in Molecular Electronics
San-Huang Ke, Harold U. Baranger, and Weitao Yang
J. Comput. Theor. Nanosci. 3, 819–823 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Molecular Dynamics Simulations of Thermal Conductivity of Silicon Nanotubes
Yuk Wai Tang, Zhen Huang, Xinwei Wang, and X. C. Zeng
J. Comput. Theor. Nanosci. 3, 824–829 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

First-Principles Calculations of Field Emission from Nanostructures
Bin Li, T. C. Leung, and C. T. Chan
J. Comput. Theor. Nanosci. 3, 830–837 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Electronic and Piezoelectric Properties of BN Nanotubes from Hybrid Density Functional Method
H. J. Xiang, Z. Y. Chen, and Jinlong Yang
J. Comput. Theor. Nanosci. 3, 838–842 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Electronic Structures and Optical Properties of Fullerene and Organic Molecule Nanotube Peapods
WanZhen Liang, Jin Sun, and Jinlong Yang
J. Comput. Theor. Nanosci. 3, 843–851 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Quasi-Reversible Energy Flows in Carbon-Nanotube-Based Oscillators
Yang Zhao, Chi-Chiu Ma, Lai-Ho Wong, GuanHua Chen, ZhiPing Xu, QuanShui Zheng, Qing Jiang, and
Allen T. Chwang
J. Comput. Theor. Nanosci. 3, 852–856 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Some Recent Progresses in Density-Functional Theory: Efficiency, Accuracy, and Applicability
Chi-Yung Yam, Xiao Zheng, and GuanHua Chen
J. Comput. Theor. Nanosci. 3, 857–863 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

PREFACE
A Special Issue on Modelling Coupled and Transport Phenomena in Nanotechnology
Roderick V. N. Melnik and Alex Povitsky; Guest Editors
J. Comput. Theor. Nanosci. 3 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Advanced Approach to Modelling Quantum Well Semiconductor Lasers Based on the
Quantum Boltzmann Equation: Green's Function Approach
Philip Weetman and Marek S. Wartak
J. Comput. Theor. Nanosci. 3, 463–478 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Stochastic Clustering and Self-Organization of Gross Deformation and Phason Activity in
Quasicrystals: Modeling and Simulations
Paolo Maria Mariano, Furio Lorenzo Stazi, and Massimiliano Gioffrè
J. Comput. Theor. Nanosci. 3, 479–486 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Study Investigating the Influence of Long-Range Repulsive Forces on the
Collective Behaviour of Particulate Media
S. J. Antony and F. Sarangi
J. Comput. Theor. Nanosci. 3, 487–496 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Transport, Growth, and Stability of Disturbances in Weakly Rarefied Channel Flows
Francesco Fedele and Darren L. Hitt
J. Comput. Theor. Nanosci. 3, 497–505 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Modeling Liquid Transport in Fibrous Structures: An Multi-Scale Approach
Wen Zhong, Ning Pan, and David Lukas
J. Comput. Theor. Nanosci. 3, 506–512 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Comparison of 1-D and 2-D Coupled Models of Gas Dynamics and Heat Transfer for the
Laser Ablation of Carbon
Nathan Mullenix and Alex Povitsky
J. Comput. Theor. Nanosci. 3, 513–524 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Multi-Level Boundary Element Method: Novel Computational Tool for Large-Scale Heat
Conduction Simulations
M. M. Grigoriev and G. F. Dargush
J. Comput. Theor. Nanosci. 3, 525–537 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Computational–Experimental Thermomechanical Study of Shape Memory Alloy Microcoils and
Its Application to the Design of Actuators
Ramiro Velázquez, Moustapha Hafez, Edwige Pissaloux, and Jérôme Szewczyk
J. Comput. Theor. Nanosci. 3, 538–550 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Influence of the Metal Contact Size on the Electron Dynamics and Transport Inside the
Semiconductor Heterostructure Nanowire
Nenad Radulovic, Morten Willatzen, Roderick V. N. Melnik, and Lok C. Lew Yan Voon
J. Comput. Theor. Nanosci. 3, 551–559 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Higher Order Regularization of Anisotropic Geometric Evolution Equations in Three Dimensions
Andreas Rätz and Axel Voigt
J. Comput. Theor. Nanosci. 3, 560–564 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Inviscid, Viscous, and Turbulent Models of Plume Dynamics for Laser Ablation of Carbon
Kedar Pathak and Alex Povitsky
J. Comput. Theor. Nanosci. 3, 565–578 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Thermal Model Based on the Lattice Boltzmann Method for Low Mach Number
Compressible Flows
Jonas Tölke
J. Comput. Theor. Nanosci. 3, 579–587 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Inclusion of Nonlinear Strain Effects in the Hamiltonian for Nanoscale Semiconductor Structures
B. Lassen, M. Willatzen, and R. Melnik
J. Comput. Theor. Nanosci. 3, 588–597 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Silicon-Carbide Nanoclusters: A Pathway to Future Nanoelectronics
Asok K. Ray and M. N. Huda
J. Comput. Theor. Nanosci. 3, 315–341 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Theory and Simulation of Nanoscale Self-Assembly on Substrates
Wei Lu
J. Comput. Theor. Nanosci. 3, 342–361 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Electron Holography Image Simulation of Nanoparticles
K. Keimpema, H. De Raedt, and J. Th. M. De Hosson
J. Comput. Theor. Nanosci. 3, 362–374 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Applying on the Shell Theory to Single Layer Graphitic Structures
Z. C. Tu and Z. C. Ou-Yang
J. Comput. Theor. Nanosci. 3, 375–377 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Padmakar-Ivan Index of TUC₄C₈(S) Nanotubes
Ali Reza Ashrafi and Amir Loghman
J. Comput. Theor. Nanosci. 3, 378–381 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Determination of Elastic Properties of Graphene and Carbon-Nanotubes
Using Brenner Potential: The Maximum Attainable Numerical Precision
S. Rajendran and C. D. Reddy
J. Comput. Theor. Nanosci. 3, 382–390 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Programmable Self-Assembly—Unique Structures and Bond Uniqueness
Björn Högberg and Håkan Olin
J. Comput. Theor. Nanosci. 3, 391–397 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Guest Species/Discrete Carbon Nanotube Inner Phase Charge Transfer and External Ionization
John E. Knox, Mathew D. Halls, and H. Bernhard Schlegel
J. Comput. Theor. Nanosci. 3, 398–404 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Model of Drug Delivery to Normal and Cancer Cells by Antibody-Targeted Nanoliposomes
Igor A. Sidorov, Robert Blumenthal, and Dimiter S. Dimitrov
J. Comput. Theor. Nanosci. 3, 405–411 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Controlled Electron Dynamics in a Triple Semiconductor Quantum Well Structure
Antonios Fountoulakis, Andreas F. Terzis, and Emmanuel Paspalakis
J. Comput. Theor. Nanosci. 3, 412–416 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Stochastic Model Analysis of Nanoparticle Size Polydispersity
Joseph P. Brennan, Xiong Liu, Qiu Dai, James G. Worden, and Qun Huo
J. Comput. Theor. Nanosci. 3, 417–422 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Carrier Contribution to the Elastic Constants in Cylindrical Quantum Dot of Optoelectronic
Materials in the Presence of Crossed Electric and Magnetic Fields: Simplified Theory and a
Suggestion for Experimental Determination
S. Bhattacharya, S. Chowdhury, S. Ghoshal, S. K. Biswas, D. De, and K. P. Ghatak
J. Comput. Theor. Nanosci. 3, 423–430 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Nanostructure Rectangular Rod
Vjekoslav Sajfert, Maja Garic, and Bratislav Tošic
J. Comput. Theor. Nanosci. 3, 431–439 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Stability and Size Effect Analysis of Isomeric Sodium Nanowires
Pankaj Srivastava, Sarika Shrivastava, and A. K. Shrivastava
J. Comput. Theor. Nanosci. 3, 440–447 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

COMMUNICATIONS
Interaction Between a Dislocation and a Nano-Scale Penetrable Particle:
A Model Atomistic Study
M. Popova and Y.-L. Shen
J. Comput. Theor. Nanosci. 3, 448–452 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Computational Framework for Modeling of Multi-Scale Processes
Alex V. Vasenkov, Alex I. Fedoseyev, Vladimir I. Kolobov, Hyuk Soon Choi, Ki-Ha Hong,
Kwanghee Kim, Jongseob Kim, Hyo Sug Lee, and Jai Kwang Shin
J. Comput. Theor. Nanosci. 3, 453–458 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Novel Carbon Nanotube Peapods Encapsulating Au₃₂ Golden Fullerene
Jijun Zhao, Bin Wen, Zhen Zhou, Tingju Li, Zhongfang Chen,
Paul von Ragué Schleyer, and John R. H. Xie
J. Comput. Theor. Nanosci. 3, 459–462 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Nano-Tribological Analysis by Molecular Dynamics Simulation—A Review
L. C. Zhang and K. Mylvaganam
J. Comput. Theor. Nanosci. 3, 167–188 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Negative Refractive Index Materials
Victor Veselago, Leonid Braginsky, Valery Shklover, and Christian Hafner
J. Comput. Theor. Nanosci. 3, 189–218 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Sequential Nano-Patterning Using Electron and Laser Beams: A Numerical Methodology
Basil T. Wong, M. Pinar Mengüç, and R. Ryan Vallance
J. Comput. Theor. Nanosci. 3, 219–230 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Tight-Binding Molecular Dynamics Simulation Analysis of Carbon Nanotube Growth Process Parameters
Shin-Pon Ju, Cheng-I Weng, Kuan-Chuan Fang, and Chuan-Sheng Lee
J. Comput. Theor. Nanosci. 3, 231–236 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Membranes Assembled from Narrow Carbon Nanotubes Block Proton Transport and Can Form Effective Nano-Filtration Devices
Anton Burykin and Arieh Warshel
J. Comput. Theor. Nanosci. 3, 237–242 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Adhesion Energy of Single-Wall Carbon Nanotube-Polyethylene Composite: Effect of Magnetic Field
Marwan S. Al-Haik and M. Yousuff Hussaini
J. Comput. Theor. Nanosci. 3, 243–248 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Transmission Spectra of Two-Dimensional Quantum Structures
Kia Manouchehri and J. B. Wang
J. Comput. Theor. Nanosci. 3, 249–256 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Energy Spectrum of a Particle Within a Confined Double Well Potential
J. L. Marin, G. Campoy, and R. Riera
J. Comput. Theor. Nanosci. 3, 257–262 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Controlled Nanocrack Patterns for Nanowires
David Salac and Wei Lu
J. Comput. Theor. Nanosci. 3, 263–268 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Size-Dependent Exciton Energy of Narrow Band Gap Colloidal Quantum Dots in the Finite Depth
Square-Well Effective Mass Approximation
Sotirios Baskoutas, Andreas F. Terzis, and Wolfram Schommers
J. Comput. Theor. Nanosci. 3, 269–271 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Adaptive Programming of Unconventional Nano-Architectures
John W. Lawson and David H. Wolpert
J. Comput. Theor. Nanosci. 3, 272–279 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Simple Theoretical Analysis of the Photoemission from Quantum Confined Non-Linear Optical,
Optoelectronic, and Related Materials
S. Bhattacharya, D. De, S. Chowdhury, S. Karmakar, D. K. Basu, S. Pahari, and K. P. Ghatak
J. Comput. Theor. Nanosci. 3, 280–295 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Finite Lattice Calculations on Discrete Models
M. J. Velgakis
J. Comput. Theor. Nanosci. 3, 296–300 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Study of Leakage Current in Novel Nanoscale Device Architecture depending on Doping Profile
Deepanjan Datta
J. Comput. Theor. Nanosci. 3, 301–311 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

COMMUNICATIONS
Tuning Optical Absorption and Emission of Sub-Nanometer Gold-Caged Metal Systems
M@Au₁₄ by Substitutional Doping
John R. H. Xie, Chiu Fung Cheung, and Jijun Zhao
J. Comput. Theor. Nanosci. 3, 312–314 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

REVIEWS
Toward Integrated Nanosystems: Fundamental Issues in Design and Modeling FREE
K. Eric Drexler
J. Comput. Theor. Nanosci. 3, 1–10 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

First-Principles Calculations Applied to Molecular Magnetism
Jens Kortus, Carlo Massobrio, and Marc Drillon
J. Comput. Theor. Nanosci. 3, 11–27 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

RESEARCH ARTICLES
Theoretical Analysis of Diamond Mechanosynthesis. Part III. Positional C₂ Deposition on Diamond C(110) Surface Using Si/Ge/Sn-Based Dimer Placement Tools
Jingping Peng, Robert A. Freitas, Jr., Ralph C. Merkle, James R. Von Ehr, John N. Randall, and George D. Skidmore
J. Comput. Theor. Nanosci. 3, 28–41 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Device Engineering Approaches to the Simulation of Charge Transport in Biological Ion Channels
T. A. van der Straaten, G. Kathawala, and U. Ravaioli
J. Comput. Theor. Nanosci. 3, 42–62 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Structural and Dynamical Classification of RNA Single-Base Bulges for Nanostructure Design
Whitney A. Hastings, Yaroslava G. Yingling, Gregory S. Chirikjian, and Bruce A. Shapiro
J. Comput. Theor. Nanosci. 3, 63–77 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Selectivity of the Chelator-Protein Interactions: A High Level Quantum Chemistry Study
Stepan G. Stepanian, Bartosz Trzaskowski, Pierre A. Deymier, Roberto Guzman, and Ludwik Adamowicz
J. Comput. Theor. Nanosci. 3, 78–87 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Quantum Nanojet Structures: Quantum Branching and Clustering in Two-Slit Electron Jets
H. H. Chiu, C. T. Lin, S. Y. Lin, and F. L. Madarasz
J. Comput. Theor. Nanosci. 3, 88–100 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Self-Consistent Solutions of 2D-Poisson and Schrodinger Wave Equations for a Gaussian Doped 50 nm MOSFET
A. Agarwal and S. Dasgupta
J. Comput. Theor. Nanosci. 3, 101–109 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Study of Isomeric Structures of Cu_n(n = 1–5) Nanowires: An Ab-Initio Approach
Pankaj Srivastava and B. K. Agrawal
J. Comput. Theor. Nanosci. 3, 110–117 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Adaptive Tempering Monte Carlo Method
Xiao Dong and Estela Blaisten-Barojas
J. Comput. Theor. Nanosci. 3, 118–127 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

A Hybrid Density Functional Study of Armchair Si and Ge Nanotubes
Prachi Pradhan and Asok K. Ray
J. Comput. Theor. Nanosci. 3, 128–133 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

An Analytic Model for Nano Confined Fluids Phase-Transition: Applications for Confined Fluids in Nanotube and Nanoslit
Tahmineh (Ezzat) Keshavarzi, Rezvan Sohrabi, and G. Ali Mansoori
J. Comput. Theor. Nanosci. 3, 134–141 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Studies of Carbon Nanotube-Based Oscillators Using Molecular Dynamics
Shaoping Xiao, David R. Andersen, Ray P. Han, and Wenyi Hou
J. Comput. Theor. Nanosci. 3, 142–147 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

Strains in Axial and Lateral Directions in Carbon Nanotubes
Prashant Jindal and V. K. Jindal
J. Comput. Theor. Nanosci. 3, 148–152 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]

The Carrier Contribution to the Elastic Constants in Quantum Wire Superlattices of Compound Semiconductors with Graded Structures: Simplified Theory and a Suggestion for Experimental Determination
K. P. Ghatak, S. Karmakar, D. De, S. Pahari, S. K. Charaborty, S. K. Biswas, and S. Chowdhury
J. Comput. Theor. Nanosci. 3, 153–165 (2006)
[Abstract] [Full Text - PDF] [Purchase Article]