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Search Articles for "Density-functional Calculation"

Electronic structures of peanut-shaped fullerene tubes

Author(s): Hiroyuki Nakayama, Tomoya Ono, Hidekazu Goto and Kikuji Hirose
Solvent Effects on the Indirect Spin–Spin Coupling Constants of Benzene: The DFT-PCM Approach

Author(s): Kenneth Ruud | Luca Frediani | Roberto Cammi | Benedetta Mennucci
Density-functional perturbation theory goes time-dependent

Author(s): Baroni, Stefano | Rocca, Dario | Gebauer, Ralph
Calculation of electronic structure and density of state for BaTiO3

Author(s): H. Salehi | S. M. Hosseini | N. Shahtahmasebi
Calculation of optical properties and electronic structure of BaTiO3

Author(s): H. Salehi and N Shahtahmasebi and S M Hosseini | N Shahtahmasebi | S M Hosseini
Density-functional calculations of molecular electron affinities

Author(s): Takahata Yuji | Chong Delano P.
Structural, Elastic, and Electronic Properties of ReB2: A First-Principles Calculation

Author(s): Run Long | Ying Dai | Hao Jin | Baibiao Huang
Propiverinium picrate

Author(s): Jerry P. Jasinski | Ray J. Butcher | Q. N. M. Hakim Al-Arique | H. S. Yathirajan | B. Narayana
A second polymorph of (2E)-1-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

Author(s): Jerry P. Jasinski | Ray J. Butcher | K. Veena | B. Narayana | H. S. Yathirajan
The Variety of Carbon-Metal Bonds inside Cu-ZSM-5 Zeolites: A Density Functional Theory Study

Author(s): Takashi Yumura | Saki Hasegawa | Atsushi Itadani | Hisayoshi Kobayashi | Yasushige Kuroda
Excitation and ionization energies of substituted anilines calculated with density functional theory

Author(s): Yuji Takahata | Alberto dos S. Marques | Luiza G. Pereira
Factors that could influence the severity of post-traumatic lung fat embolism - a prospective histological study -

Author(s): Nikolić Slobodan | Micić Jelena | Savić Slobodan | Gajić Milan
First―principlesStudy of Piezoelectricity of Si3N4 Crystal

Author(s): ZENG Yi-Ming, ZHENG Yan-Qing, XIN Jun, KONG Hai-Kuan,CHEN Hui, TU Xiao-Niu, SHI Er-Wei
An ab initio study of hydrotreating of thiirene and thiirane on MoS3H3+ catalytic site

Author(s): J.B. Mensah | M. Gelize | Y.G.S. Atohoun | C. Pouchan
First principles studies of SnO at different structures

Author(s): İ. Erdem | H. Hüseyin Kart | T. Cagin
Structural and mechanical properties of ZnTe in the zincblende phase

Author(s): C. Soykan | S. Ozdemir Kart | T. Cagın
Hyperfine field on Fe, Rh, Cd and Sn nucleus probes in chromium host

Author(s): S. Sirousi | N. Ghaderi | S. J. Hashemifar | H. Akbarzadeh
Band structure of fcc-C60 solid state crystal study

Author(s): S Javanbakht | S Jalali Asadabadi
Estudo ab-initio da a-alanina em meio aquoso

Author(s): Sambrano Júlio Ricardo | Souza Aguinaldo Robinson de | Queralt Joaquim Josep | Andrés Juan | Longo Elson
Theoretical Study on Photoinduced Color Change and Charge Transfer of Methylviologen

Author(s): Toshimasa Ishida | Makoto Murakami | Go Watanabe | Hirofumi Yoshikawa | Shin-ichi Nishikiori
Strain driven fast osseointegration of implants

Author(s): Joos Ulrich | Büchter Andre | Wiesmann Hans-Peter | Meyer Ulrich
Noise correlation in PET, CT, SPECT and PET/CT data evaluated using autocorrelation function: a phantom study on data, reconstructed using FBP and OSEM

Author(s): Razifar Pasha | Sandström Mattias | Schnieder Harald | Långström Bengt | Maripuu Enn | Bengtsson Ewert | Bergström Mats
An efficient pseudomedian filter for tiling microrrays

Author(s): Royce Thomas | Carriero Nicholas | Gerstein Mark
Norbornane-exo-cis-2,3-diyl 1′,2′-phenylene orthocarbonate

Author(s): Richard Betz | Peter Klüfers
理想空气的配分函数研究 Study on the Partition Function of the Ideal Air

Author(s): 黄雪芬 | 薛永飞 | 涂运冲 | 吴克启
First-principles calculation of the band gap of AlxGa1¡-xN and InxGa1¡-xN

Author(s): Roberto N ez Gonz lez | Armando Reyes Serrato | Alvaro Posada Amarillas | Donald H. Galv n
Chemical Reaction of Soybean Flavonoids with DNA: A Computational Study Using the Implicit Solvent Model

Author(s): Hassan H. Abdallah | Janez Mavri | Matej Repič | Vannajan Sanghiran Lee | Habibah A. Wahab
Viscoelastic description of electron subsystem of a semi-bounded metal within generalized

Author(s): P.P. Kostrobij | B.M. Markovych | Vasylenko | Tokarchuk
Phase diagram of dilute cosmic matter

Author(s): Iwata Yoritaka
New progress in community assembly: community phylogenetic structure combining evolution and ecology

Author(s): Hongyu Niu | Zhengfeng Wang | Juyu Lian | Wanhui Ye | Hao Shen
Electronic Structure and Magnetic Properties of Cobalt Doped Zinc Oxide

Author(s): A. Rathor | V. Sharma | E. Chaturvedi | G. Sharma | O.U. Okeke
Identification of Ceftiofur Oxidation Products by High-Performance Liquid Chromatography/Electrospray Ionization/Tandem Mass Spectrometry

Author(s): Young-Hee Lim | Deok-Hie Park | Yeu Young Youn | Kyoung Hoon Kim | Hye-Sung Cho

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