Showing 1 - 20 results of 73 for search 'DENSITY functional theory' Narrow Search
3
eBook
5
eBook

Contributors: Lu, Guining, Diao, Zenghui, Huang, Kaibo

Subject Terms: magnetic composites, tetracycline, adsorption, advanced oxidation processes, solid waste, soil contamination, biochar, Brassica campestris L., Cd, Pb, hexavalent chromium, chrome plating site, pollution distribution, leachability, speciation, site investigation, in situ pXRF, multivariate adaptive regression splines (MARS), heavy metals, rapid field screening, bone char, hydrogen peroxide treatment, cadmium, adsorption mechanism, ion interchange, BDE-209, soil suspension, photodegradation, products, mechanism, surface sediment, ecological risk assessment, Pearl Bay, heavy metal, sediment, ecological risk, Shantou Bay, copper, water spinach, antioxidant enzymes, microbial community, tailings pond, form, rhizosphere, miscanthus floridulus, electroplating factory, groundwater, soil, multivariable analysis, environmental evaluation, penetration curve, petroleum pollution, PHE, soil column, typical oilfields, vertical migration, soil remediation, cadmium contamination, recent advances, challenges and prospects, winter jujube, Yellow River Delta, granular-activated carbon, polybrominated diphenyl ethers, Triton X-100, soil-washing effluent, density functional theory calculation, human-health risk, numerical simulation, polyethylene, phenanthrene, soil properties, soil enzyme, pyrite, AMD, surface passivation, band bending, lead, ecotype, accumulation and translocation, Cr(VI), migration, model, slag, bic Book Industry Communication:T Technology, engineering, agriculture:TB Technology: general issues, bic Book Industry Communication:T Technology, engineering, agriculture:TB Technology: general issues:TBX History of engineering & technology

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7
eBook

Contributors: Guo, Zhiming, Zhang, Zhao, Hu, Dong

Subject Terms: maize, moldy level, catalase activity, hyperspectral image, data fusion, feature selection, fruit quality monitoring, room-temperature ethylene sensor, density functional theory, adsorption energy, band energy alignment, apple, NIR, size correction, extinction coefficient, fruit diameter difference, acceptability, benchtop NMR, mandarins, NMR, successive projective algorithm, uninformative variable elimination, support vector regression, Korla fragrant pear, stone cell content, intelligent evaluation, cultivation, visible/near infrared spectrum, fresh jujube, model update, variable fusion, defective apples, apple grading, deep learning, object detection, semantic segmentation, shrimp, hot air drying, quality change, hyperspectral images, low field magnetic resonance, micro Raman, microfluidic chip, fungal spores, crop disease, numerical simulation, degree of milling, multi-scale information fusion, residual network model, Bayesian optimization algorithm, hyperspectral imaging, maize seeds, defect detection, convolutional neural network, tomato, leaf mildew, terahertz time-domain spectroscopy, near infrared hyperspectral technology, multi-source information fusion, YOLOv5, walnut kernels, impurities detection, small object detection, liposomes, high stability, freshness, bi-layer indicator, light penetration depth, spatial-frequency domain imaging, depth-resolved, bruise, scattering, near infrared spectroscopy, vegetables, anthocyanidins, fast determination, Curcumae Longae Rhizoma, volatile oil, 60Co, GC–IMS, SERS detection, chromium contamination, tea sample, carbimazole hydrolysate, Au@Ag nanoparticles, PAEs, Raman, DFT, HF, theoretical study, gas sensor, spoilage monitoring, early warning, logistics control, simulated annealing, surface-enhanced Raman spectroscopy, flexible substrate, polycyclic aromatic hydrocarbons, in situ detection, common carp, texture, machine learning, visualization, thema EDItEUR:G Reference, Information and Interdisciplinary subjects:GP Research and information: general, thema EDItEUR:P Mathematics and Science:PS Biology, life sciences, thema EDItEUR:T Technology, Engineering, Agriculture, Industrial processes

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8
eBook

Contributors: Chemmangattuvalappil, Nishanth G., Ng, Denny K. S.

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9
eBook

Contributors: Constantinescu, Catalin, Petrescu, Lucian

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10
eBook

Contributors: Errandonea, Daniel, Bandiello, Enrico

Subject Terms: high pressure, phase transition, synchrotron radiation, X-ray diffraction, high-pressure polymorph, relative stability, di-p-tolyl disulfide, high-pressure DFT, molecular crystals, hidden polymorph, phase diagram, phase transitions, metastability, phase boundaries, kinetic lines, nonequilibrium conditions, HPHT diamond, inclusion, PL mapping, chemical components, ab initio calculations, tensile strain, electronic transition, topological analysis of bonds, charge density wave, pressure, chemical substitution, resistivity, LaAgSb2, LaAuSb2, corresponding states, Wigner–Seitz radii, elemental solids, phase transformation, phase stability, elastic anomalies, structural transition, group VB transition metals, high pressure and high temperature, FeVO4 under pressure, CrVO4-type structure, first-principles, mechanical properties, vibrational properties, electronic properties, enthalpy difference components, equation of state, first principles, phase relations, band gap, ab initio, garnet, elasticity, phonons, Raman, luminescence, copper halides, DyScO3, density functional theory, stability, high-pressure studies, Raman spectroscopy, infrared spectroscopy, rare earth orthophosphate, plasticity, iron, alpha–epsilon, molecular dynamics simulations, ramp, shock wave, hardening-like effect, rare earth tantalates, first principles calculations, Raman modes, high-pressure effects, lattice dynamics, ferroelectric, antiferroelectric, niobate, Raman scattering, high pressure diffraction, bic Book Industry Communication:G Reference, information & interdisciplinary subjects:GP Research & information: general, bic Book Industry Communication:P Mathematics & science:PH Physics

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11
eBook

Contributors: Lu, Guining, Diao, Zenghui, Huang, Kaibo

Subject Terms: magnetic composites, tetracycline, adsorption, advanced oxidation processes, solid waste, soil contamination, biochar, Brassica campestris L., Cd, Pb, hexavalent chromium, chrome plating site, pollution distribution, leachability, speciation, site investigation, in situ pXRF, multivariate adaptive regression splines (MARS), heavy metals, rapid field screening, bone char, hydrogen peroxide treatment, cadmium, adsorption mechanism, ion interchange, BDE-209, soil suspension, photodegradation, products, mechanism, surface sediment, ecological risk assessment, Pearl Bay, heavy metal, sediment, ecological risk, Shantou Bay, copper, water spinach, antioxidant enzymes, microbial community, tailings pond, form, rhizosphere, miscanthus floridulus, electroplating factory, groundwater, soil, multivariable analysis, environmental evaluation, penetration curve, petroleum pollution, PHE, soil column, typical oilfields, vertical migration, soil remediation, cadmium contamination, recent advances, challenges and prospects, winter jujube, Yellow River Delta, granular-activated carbon, polybrominated diphenyl ethers, Triton X-100, soil-washing effluent, density functional theory calculation, human-health risk, numerical simulation, polyethylene, phenanthrene, soil properties, soil enzyme, pyrite, AMD, surface passivation, band bending, lead, ecotype, accumulation and translocation, Cr(VI), migration, model, slag, thema EDItEUR:T Technology, Engineering, Agriculture, Industrial processes:TB Technology: general issues, thema EDItEUR:T Technology, Engineering, Agriculture, Industrial processes:TB Technology: general issues:TBX History of engineering and technology, thema EDItEUR:T Technology, Engineering, Agriculture, Industrial processes:TQ Environmental science, engineering and technology

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14
eBook

Contributors: Bhatti, M. M., Vafai, Kambiz, Abdelsalam, Sara I.

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16
eBook

Contributors: Ferreira da Silva, Filipe

Subject Terms: methane, cross-section, elastic scattering, electrons, CRISPR/Cas9, DNA cleavage, ECD, spectroscopy, guide RNA, RNP complex, SpCas9, radiosensitizer, low-energy electron, dissociative electron attachment, roaming, tirapazamine, predissociation, electron scattering cross sections, benzene ionization, VUV photoabsorption, halopyrimidines, valence and Rydberg states, time-dependent density functional theory, radiosensitizers, taurine, elastic constant, Brillouin scattering, acoustic mode, negative ions, oxaloacetic acid, citric acid, mass spectrometry, anticancer drugs, cisplatin, platinum (II) halo-carbonyl complexes, low-energy electrons, dissociative ionization, focused electron beam induced deposition, sevoflurane, pheomelanin, nitrotyrosine, dityrosine, photooxidation, photosensitizer, IR radiation, horseradish peroxidase, catalase, alkaline phosphatase, antioxidant, vapor, coherent domain, anion–molecule collisions, electron detachment cross sections, positive ion-induced fragmentation, molecular dynamics, radiotherapy, X-ray, modified nucleosides, DNA damage, hypoxia, chemoradiation, low-energy electron interaction, perfluorination, HF formation, pentafluorothiophenol, 2-fluorothiophenol, bic Book Industry Communication:G Reference, information & interdisciplinary subjects:GP Research & information: general, bic Book Industry Communication:P Mathematics & science:PS Biology, life sciences, bic Book Industry Communication:P Mathematics & science:PS Biology, life sciences:PSG Microbiology (non-medical)

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18
eBook

Contributors: Ferreira da Silva, Filipe

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20
eBook

Contributors: Gregory, Duncan

Subject Terms: cyanoguanidine, silver, crystal structure, chemical bonding, CuII, pyridine amides, pyrazine amide, amino benzamides, EPR spectroscopy, lanthanides, Schiff base, synthetic strategies, single-molecule magnets, Atomic Layer Deposition, Ni catalyst, reforming catalyst, thermodynamics, metallopharmaceuticals, cancer stem cells, copper, bioinorganic chemistry, medicinal inorganic chemistry, reactive oxygen species, metal-carbonyl complexes, [FeFe]-hydrogenases, density functional theory, time-dependent DFT, organometallic photochemistry, crystalline borosilicate, actinides, supercritical hydrothermal synthesis, waste forms, thorium, rhenium, ruthenium, metal–metal bonds, uranium, ceria, hydrothermal, catalysis, nanomaterials, crystallisation, 4,2′:6′,4″-terpyridine, 3,2′:6′,3″-terpyridine, coordination polymer, isomers, lithium, potassium, Nacnac, β-diketiminate, tricyclohexylphenyl, steric bulk, silver complexes, permanganates, perchlorates, perrhenate, pyridine, structure, spectroscopy, thermal behavior, heterogenous catalyst, metal–organic framework (MOF), olefin epoxidation, carbon dioxide cycloaddition, f-element, lanthanide, actinide, multidentate ligand, macrocycle, ammonothermal synthesis, fluoride, aluminum, speciation, equilibria, thermodynamic stability, peptides, multivariate linear regression, poisoning effect of polar monomers, Brookhart-type catalysts, Zintl clusters, X-ray crystallography, Density Functional Theory, bic Book Industry Communication:G Reference, information & interdisciplinary subjects:GP Research & information: general, bic Book Industry Communication:P Mathematics & science:PN Chemistry, bic Book Industry Communication:P Mathematics & science:PN Chemistry:PNK Inorganic chemistry

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