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计算化学（英文）
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主办单位：
美国科研出版社
ISSN：
2332-5968
CN：
出版周期：
季刊
邮编：
地址：
出版文献量（篇）
53
总下载数（次）
0
总被引数（次）
0
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摘要： 5-HTP (5-Hydroxytryptophan), is the precursor of the neurotransmitter serotonin. Molecular para...
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摘要： Comparative DFT computations were studied between Paracetamol (PA) and its analogues such as p-...
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摘要： Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations...
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摘要： The structure, electronic properties, and chemical reactivity of pyrene and its three monochlor...
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摘要： Extending the potential interest in new drugs resulting from the association of biologically im...
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摘要： Ground state geometries, spectral (IR and UV-Vis) properties, analysis of frontier molecular or...
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摘要： A series of pyrazoline-based new heterocycles have recently been synthesized from our group whe...
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8. Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube摘要： We have investigated the stability, geometrical structure, electronic properties and vibrationa...
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摘要： Focusing our DFT calculations on the carboxylic acid drugs such as ibuprofen drug (IBF), it has...
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摘要： The mechanisms for OH-initiated acenaphthylene degradation reactions are investigated theoretic...
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摘要： The molecular structure, the Natural Bond orbital (NBO) and the Time Dependent-DFT of both isom...
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摘要： Non-enzymatic glycation of proteins has been implicated as an important cause of the complicati...
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摘要： DNA has the genetic information storage and transmission capacity according to the sequential o...
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摘要： Hydrogen bonding (HB) sites in three pyrimidine compounds derivatives (DP), namely 4-(4-fluorop...
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摘要： In this study, the structural, electronic and optical properties of DO3A-based boronic acid der...
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16. First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube摘要： A supercell of a nanotube formed by a carbon nanotube (CNT) and a silicon nanotube (SiNT) is es...
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摘要： Ground state geometries, natural bond orbital (NBO), analysis of frontier molecular orbitals (F...
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摘要： The dye sensitized solar cells (DSSCs) have been extensively studied due to their low productio...
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摘要： Carbamates are molecules that have different types of biological activities and provide a parti...
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摘要： Herein is the first reported conceptual density functional theory (DFT) investigation of the pu...
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摘要： Calculations of chemical structures and photofading of parabens (PHB—4 hydroxybenzoic acid), wh...
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摘要： A combinatorial method based on the determination of the averaged weight of permutations contro...
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摘要： This work is a contribution of theoretical chemistry to the classification of some non-steroida...
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摘要： In this work, which consisted to develop a predictive QSPR (Quantitative Structure-Property Rel...
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摘要： The original online version of this article (Kouadio Valery Bohoussou1, Anoubilé Benié2, Mamado...
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摘要： <p> Lopinavir is an antiretroviral of the protease inhibitor class (Figure 1 <span style="displ...
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摘要： Copper corrosion inhibition by Emilia sonchifolia (ES) leaf extract has been studied in 2 M hyd...
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摘要： The efficacy and mode of action of five chalcone-based imidazole derivatives as corrosion inhib...
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摘要： Photochemical reactions have an important place in photodynamic treatments. A good use of this ...
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摘要： The research aims to help reduce the enormous post-harvest losses of rice or bananas in Cote d’...
计算化学（英文）基本信息
| 刊名 | 计算化学（英文） | 主编 | |
| 曾用名 | |||
| 主办单位 | 美国科研出版社 | 主管单位 | |
| 出版周期 | 季刊 | 语种 | |
| ISSN | 2332-5968 | CN | |
| 邮编 | 电子邮箱 | cc@scirp.org | |
| 电话 | 027-867588 | 网址 | |
| 地址 | 武汉市江夏区汤逊湖北路38号光谷总部空间 |
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