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Home / Journal of Computational and Theoretical Nanoscience, Volume 6, Number 12
Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.

Publisher: American Scientific Publishers

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Volume 6, Number 12, December 2009
A Special Issue on Advances in Quantum Simulators and Quantum Design

A Special Issue

A Special Issue on Advances in Quantum Simulators and Quantum Design
pp. 2447-2450(4)
Authors: Akai, Hisazumi; Diño, Wilson Agerico; Kusakabe, Koichi; Miyazaki, Tsuyoshi; Morikawa, Yoshitada; Okada, Susumu; Ono, Tomoya

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Review

Beyond the GW Approximation: Recent Developments and Future Perspectives
pp. 2451-2473(23)
Authors: Aryasetiawan, F.; Miyake, T.

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Optimization of Many-Body Wave Function
pp. 2474-2482(9)
Author: Maezono, Ryo

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Full-Potential Screened Korringa-Kohn-Rostoker Method and Its Applications
pp. 2483-2498(16)
Authors: Ogura, Masako; Akai, Hisazumi

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Organic/Metal Interfaces: From Elementary Electronic Structure to Organic Electronic Devices
pp. 2499-2513(15)
Author: Yanagisawa, Susumu

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First-Principles Calculations for Extremely Large Systems by Parallel Computations Based on the Order-N3 Real-Space Density-Functional Theory
pp. 2514-2520(7)
Author: Iwata, Jun-Ichi

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Ballistic Electron Transport Through Atomic Nanowires
pp. 2521-2544(24)
Authors: Tsukamoto, Shigeru; Egami, Yoshiyuki; Ono, Tomoya

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Research Article

First Principle Calculation for High Harmonic Generation in Diamond
pp. 2545-2549(5)
Authors: Otobe, T.; Yabana, K.; Iwata, J.-I.

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Variational Density-Functional Perturbation Theory with Ultrasoft Pseudopotentials
pp. 2550-2558(9)
Authors: Hamada, Ikutaro; Oda, Tatsuki; Suzuki, Naoshi; Katayama-Yoshida, Hiroshi

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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
pp. 2559-2566(8)
Author: Yamauchi, Jun

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Biorthogonal Linear-Scaling Approach for the Transcorrelated Method
pp. 2567-2575(9)
Authors: Kojo, Masashi; Hirose, Kikuji

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Direct Minimization of Energy Functional for Few-Body Electron Systems
pp. 2576-2582(7)
Authors: Goto, H.; Yamashiki, T.; Saito, S.; Hirose, K.

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Theoretical Study of Electronic and Atomic Structures of (MnO)n
pp. 2583-2588(6)
Authors: Kino, Hiori; Wagner, Lucas K.; Mitas, Lubos

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Structural and Magnetic Properties of Room Temperature Ferromagnets NiCrZ
pp. 2589-2596(8)
Authors: Van Dinh, An; Sato, Kazunori; Katayama-Yoshida, Hiroshi

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Electronic Structure and Magnetic Anisotropy in Iron Chains from a First-Principles Study
pp. 2597-2602(6)
Authors: Tsujikawa, Masahito; Oda, Tatsuki

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Magnetic Anisotropy in Small Clusters FePt, Fe2Pt, and FePt2: From a First-Principles Study
pp. 2603-2607(5)
Authors: Oda, Tatsuki; Yokoo, Yasuhiro; Sakashita, Hirofumi; Tsujikawa, Masahito

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Electronic and Magnetic Properties of Ca and Sr Pnictides in a Tetragonally Distorted Structure
pp. 2608-2615(8)
Author: Geshi, Masaaki

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A Comment on Half-Metallic Antiferromagnetic Compounds
pp. 2616-2618(3)
Authors: Kanamori, Junjiro; Akai, Hisazumi

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The Stable Site and Diffusion of Impurity Cu in Si
pp. 2619-2623(5)
Authors: Yamaguchi, H.; Shirai, K.; Katayama-Yoshida, H.

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Electronic Polarization of AlN Nanotubes: A First-Principles Study Using Wannier Functions
pp. 2624-2628(5)
Authors: Saito, Shoichiro; Ota, Tadashi; Otsuka, Jun; Ono, Tomoya

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Calculation of Fermi Surface and Its Application to Li-Doped α-Boron
pp. 2629-2634(6)
Authors: Dekura, H.; Shirai, K.; Yanase, A.

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First-Principles Study on Electric and Electronic Properties of P-Introduced Si Monatomic Chains
pp. 2635-2639(5)
Authors: Tsukamoto, Shigeru; Nakayama, Tomonobu; Aono, Masakazu

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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
pp. 2640-2647(8)
Authors: Boero, Mauro; Kang, Jiyoung; Tokumoto, Shin; Tateno, Masaru

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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
pp. 2648-2655(8)
Authors: Ohta, Takehiro; Hagiwara, Yohsuke; Kang, Jiyoung; Nishikawa, Keigo; Yamamoto, Tetsunori; Nagao, Hidemi; Tateno, Masaru

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Electron-Transport Simulations of Finite-Biased Jellium Nanowires by the Impulse-Response Method
pp. 2656-2661(6)
Authors: Goto, H.; Aiba, S.; Suzuki, T.; Hirose, K.

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Theoretical Study on Electron Transport Through Graphene Strip with Defects
pp. 2662-2667(6)
Author: Egami, Yoshiyuki

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