Results 81 to 90 of about 334,510 (171)

MECHANISTIC STUDY OF THE CONVERSION FROM DMDFC TO DOHE IN THE LEVULINIC ACID FORMATION PROCESS BY THEORETICAL APPROACHES

open access: yesBioResources, 2011
A reaction route accounting for the formation of levulinic acid from 5-hydroxymethylfuran-2-carbaldehyde was deduced on the basis of the mechanism previously offered by Horvat, to match the steps with more details.
Ze Wang, Weigang Lin, Wenli Song
doaj  

4-amino-1H-benzo[4,5]imidazo[1,2-alfa]pirimidin-2-one bileşiğinin koordinasyon modları ve titreşim frekanslarının Gaussian 03 ile incelenmesi

open access: yes, 2020
Bu çalısmada 4-amino-1H-benzo[4,5]imidazo[1,2-?]pirimidin-2-one molekülününGaussian 03 ile incelemesi yapılarak moleküle ait, titresim frekansları, bağ uzunluklarıve bağ açıları hesaplandı. Hesaplamada HF/3-21G, 6-31G(d), 6-31G(d,p), 6-311G(d) veB3LYP/3-21G, 6-31G(d), 6-31G(d,p), 6-311G(d) metotları kullanıldı.4-amino-1H-benzo[4,5]imidazo[1,2 ...
openaire   +1 more source

Synthesis And Characterization of Two New Hofmann-Type-Like Compounds From Some Alkali Metal Atoms And Glycine Anhydride

open access: yesJournal of the Turkish Chemical Society, Section A: Chemistry
In this study, two new compounds with their closed formula, C8H10K2N6NiO4, and C8H10Na2N6NiO4, were synthesized, the first in crystal form and the second in powder form. Various properties of these compounds were characterized by SC-XRD and FT-IR methods.
Zeki Kartal, Zarife Sibel Şahin
doaj   +1 more source

Evaluation of functional magnetic resonance APT and DKI imaging for breast cancer

open access: yesCancer Cell International
Objective This study aimed to compare the performance of amide proton transfer–weighted imaging (APTWI) and diffusion kurtosis imaging (DKI) in differentiating benign from malignant breast lesions, evaluate molecular subtypes of breast cancer, and ...
Haiyan Shan   +11 more
doaj   +1 more source

Estimation of leaf area index in the sunflower as a function of thermal time1

open access: yesRevista Ciência Agronômica
The aim of this study was to obtain a mathematical model for estimating the leaf area index (LAI) of a sunflower crop as a function of accumulated thermal time. Generating the models and testing their coefficients was carried out using data obtained from
Dioneia Daiane Pitol Lucas   +4 more
doaj   +1 more source

Gaussian 03を用いた分子軌道計算の実際

open access: yesGaussian 03を用いた分子軌道計算の実際
現在の化学において分子軌道計算は重要な地位を占めるようになった.分子軌道計算を化学の"ツール"として使うユーザーとしての視点から、まずはその背景を概説し、そして九州大学の情報基盤センターに今回新しく導入された高性能演算サーバーで、どれぐらいの系がどれぐらいの時間で計算できるのか、限られた例ではあるが紹介したい. 1. 非経験的分子軌道計算への期待 2. 新高性能演算サーバー 3.
openaire  

Using Gaussian-03 software for the computational chemistry research in Information Synergy Center of Tohoku University

open access: yesUsing Gaussian-03 software for the computational chemistry research in Information Synergy Center of Tohoku University
紀要類(bulletin)
openaire  

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