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COMPUTATIONAL CHEMISTRY

What drives computational chemistry forward: theory or computational power?

What drives computational chemistry forward: theory or computational power?

... of computational chemistry’s evolution reveals the existence of major “epochs” ...advancing computational chemistry was examined by taking into account the field’s development ...in ...

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2 [(4 Bromo­phen­yl)sulfan­yl] 2 meth­­oxy 1 phenyl­ethan 1 one: crystal structure, Hirshfeld surface analysis and computational chemistry

2 [(4 Bromo­phen­yl)sulfan­yl] 2 meth­­oxy 1 phenyl­ethan 1 one: crystal structure, Hirshfeld surface analysis and computational chemistry

... Recently, the crystal structure determination of the chloro analogue of the title compound was described (Caracelli et al., 2018). This was evaluated as a part of on-going studies into the conformational and electronic ...

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Characterization of Tetrazolium Salts and Formazans using Computational Chemistry for Radiochromic Dosimetry

Characterization of Tetrazolium Salts and Formazans using Computational Chemistry for Radiochromic Dosimetry

... Computational chemistry is a powerful tool to model different materials and predict their physical and chemical ...different computational chemistry tools to model the properties of two ...

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Computational Chemistry Application of Physicochemical Descriptors: QSAR Study on Some β Carboline Compounds

Computational Chemistry Application of Physicochemical Descriptors: QSAR Study on Some β Carboline Compounds

... of computational drug design methods will help us in all aspects of drug discovery today and forms the importance of structure-based drug ...of computational science in drug discovery increases the chance ...

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The use of computational chemistry to predict toxicity of antioxidants food additives and its metabolites as a reference for food safety regulation

The use of computational chemistry to predict toxicity of antioxidants food additives and its metabolites as a reference for food safety regulation

... a computational chemistry techniques that predict the activity of chemical compounds based on the mathematical relationship between physicochemical properties of compounds and their biological activities ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... in computational chemistry and process systems particularly computational tasks that scale exponentially with various computational problems from chemistry ...a chemistry lab. ...

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1.
													Knowledge management in computational chemistry: a literature review

1. Knowledge management in computational chemistry: a literature review

... “computational chemistry” is a product of the digital age. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical ...theoretical ...

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QSAR, Experimental and Computational Chemistry Simulation Studies on the Inhibition Potentials of Some Amino Acids for the Corrosion of Mild Steel in 0.1 M HCl

QSAR, Experimental and Computational Chemistry Simulation Studies on the Inhibition Potentials of Some Amino Acids for the Corrosion of Mild Steel in 0.1 M HCl

... green chemistry is concentrated towards the replacement of most of these inhibitors with the non toxic, cheap and eco-friendly ...of computational chemistry in corrosion studies, most of the ongoing ...

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Computational Chemistry of Anthracene (PAH) Removal by SWNT Nano-filters: DFT

Computational Chemistry of Anthracene (PAH) Removal by SWNT Nano-filters: DFT

... in computational chemistry. Therefore, computational methods have been employed to gain significant insight into the chemical processes which are not comprehensible through common laboratory settings ...

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2 Methyl 4 (4 nitro­phen­yl)but 3 yn 2 ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

2 Methyl 4 (4 nitro­phen­yl)but 3 yn 2 ol: crystal structure, Hirshfeld surface analysis and computational chemistry study

... surface. Computational chemistry indicates there is a significant energy, primarily electrostatic in nature, associated with the hydroxy-O—H O(hydroxy) hydrogen ...

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Learning Computational Chemistry via the Internet

Learning Computational Chemistry via the Internet

... particular computational chemistry and molecular modeling, is well suited for learning over the Internet using the World Wide Web augmented by other Internet ...in computational chemistry ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... Mining of association rules is a field of data mining that has received a lot of attention in recent years. The main association rule mining algorithm, Apriori, not only influenced the association rule mining community, ...

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Strategies and tactics for optimizing the Hit-to-Lead process and beyond A computational chemistry perspective

Strategies and tactics for optimizing the Hit-to-Lead process and beyond A computational chemistry perspective

... sampled subsets which should be examined further, or supersets of series which combine portions of multiple series through the same pharmacophore. As one example, two compounds with differing heterocyclic ‘cores’ might ...

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Robert J. Harrison, 2/16/99. High Performance Computational Chemistry

Robert J. Harrison, 2/16/99. High Performance Computational Chemistry

... This research was performed in part using the Molecular Science Computing Facility in the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory (PNNL[r] ...

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Some Novel Perspectives With a Computational Chemistry Degree. Jeffrey L. Nauss Accelrys Inc., San Diego, CA

Some Novel Perspectives With a Computational Chemistry Degree. Jeffrey L. Nauss Accelrys Inc., San Diego, CA

... Tenure game and publish or perish Academic freedom limited by funding Government Industry Academia.. Training Services[r] ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... The CSR activities of the five companies were compared with Sec 467 of the Companies Act, 2013. 1) The first parameter mentioned in Schedule VII of Companies Act is about er[r] ...

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N′ (1,3 Benzo­thia­zol 2 yl)benzene­sulfono­hydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry

N′ (1,3 Benzo­thia­zol 2 yl)benzene­sulfono­hydrazide: crystal structure, Hirshfeld surface analysis and computational chemistry

... 7c, with nearly the same percentage contributions to the Hirshfeld surfaces Table 4, arises owing to the involvement of the atoms of the respective molecules in the intermolecular N—H O[r] ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... Map/Reduce[1] was first introduced by Google engineers - Jeffrey Dean and Sanjay Ghemawat [9]. It was designed for and is still used at Google for processing large amounts of raw data (like crawled documents and ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... One of the important studies in electro chemistry is the determination of concentration of analysed electro active species, near the electrode surface. The characteristic describing function is found ...

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Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

Representing of Problem, Solution and Implementation Spaces with Interrelated Attributes for Developing Knowledge Management Base in Computational Chemistry Area

... Secured Information Retrieval using CIDS and Map reducing in Cloud is an information retrieval from cloud with fast and secured access supplied by, distributing the data [r] ...

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