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Chemical sciences in the focus . Volume 2 Green and sustainable processing. / / edited by Ponnadurai Ramasami
| Chemical sciences in the focus . Volume 2 Green and sustainable processing. / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, Germany ; ; Boston, Massachusetts : , : De Gruyter, , [2021] |
| Descrizione fisica | 1 online resource (178 pages) |
| Disciplina | 577.14 |
| Collana | Chemical Sciences in the Focus |
| Soggetto topico | Environmental chemistry |
| ISBN |
1-5231-5319-9
3-11-072614-9 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Intro -- Preface of the Book of Proceedings of the Virtual Conference on Chemistry and its Applications (VCCA-2020) -- Contents -- List of contributing authors -- 1 Green synthesis of silver nanoparticles from Catunaregam tomentosa extract -- 2 Health and exposure risk assessment of heavy metals in rainwater samples from selected locations in Rivers State, Nigeria -- 3 Social media and learning in an era of coronavirus among chemistry students in tertiary institutions in Rivers State -- 4 Accumulation and health effects of metals in selected urban groundwater -- 5 Evaluation of the Chemistry curriculumat the lower secondary level: feedback from educators -- 6 Polymers, plastics, & -- amp -- more - educating post-secondary students from different disciplines with polymer science -- 7 Influence of lime (CaO) on low temperature leaching of some types of bauxite from Guinea -- 8 Contribution of the volatile components from fresh egg, adult female and male of Pestarella tyrrhena to odour production -- 9 Quadrupole inductively coupled plasma mass spectrometry and sector field ICP-MS: a comparison of analytical methods for the quantification of As, Pb, Cu, Cd, Zn, and U in drinking water -- 10 Design of locally sourced activated charcoal filter from maize cob for wastewater decontamination: an approach to fight waste with waste -- 11 Advances in polymeric ionic liquids-based smart polymeric materials: emerging fabrication strategies -- Index. |
| Record Nr. | UNINA-9910554268703321 |
| Berlin, Germany ; ; Boston, Massachusetts : , : De Gruyter, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemistry for a Clean and Healthy Planet / / edited by Ponnadurai Ramasami, Minu Gupta Bhowon, Sabina Jhaumeer Laulloo, Henri Li Kam Wah
| Chemistry for a Clean and Healthy Planet / / edited by Ponnadurai Ramasami, Minu Gupta Bhowon, Sabina Jhaumeer Laulloo, Henri Li Kam Wah |
| Edizione | [1st ed. 2019.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 |
| Descrizione fisica | 1 online resource (X, 565 p. 194 illus., 97 illus. in color.) |
| Disciplina |
543
660.0286 |
| Soggetto topico |
Analytical chemistry
Organic chemistry Inorganic chemistry Physical chemistry Green chemistry Analytical Chemistry Organic Chemistry Inorganic Chemistry Physical Chemistry Green Chemistry |
| ISBN | 3-030-20283-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Emerging Phytochemicals and Bioactive Compounds from a Desert Plant Prosopis cineraria (L.) Druce and Future Prospects -- Conductimetric Analysis and Preliminary Evaluation of Phytochemical Constituents of Sporobolus spicatus (Vahl) Kunth [Family: Poaceae] by FTIR and UV-Vis Spectroscopic Techniques -- The Molecular Dynamics Simulation of a Multi-Domain Outer Membrane Protein A (OmpA) from Shigellaflexneriin POPE Lipid Bilayer -- Photodegradation of Phenol by Silver Doped TiO2; A Comparative Study of the Efficiency of HPLC and UV-Vis Analyses. |
| Record Nr. | UNINA-9910349510703321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemistry for Sustainable Development [[electronic resource] /] / edited by Minu Gupta Bhowon, Sabina Jhaumeer-Laulloo, Henri Li Kam Wah, Ponnadurai Ramasami
| Chemistry for Sustainable Development [[electronic resource] /] / edited by Minu Gupta Bhowon, Sabina Jhaumeer-Laulloo, Henri Li Kam Wah, Ponnadurai Ramasami |
| Edizione | [1st ed. 2012.] |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2012 |
| Descrizione fisica | 1 online resource (490 p.) |
| Disciplina |
577.14
577/.14 |
| Soggetto topico |
Chemistry
Chemistry/Food Science, general |
| Soggetto genere / forma | Conference proceedings. |
| ISBN |
1-280-39623-7
9786613574152 90-481-8650-1 |
| Classificazione |
CHE 050f
CIT 006f |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Investigation of Dissolved Nutrients in Tropical Coastal Waters in Mauritius -- The influence of the cage effect on the mechanism of multistage chemical reactions in solutions -- Photoionization Studies of Reactive Intermediates of Importance in the Atmosphere -- Synthesis and Applications of Nano Size Titanium Oxide and Cobalt Doped Titanium Oxide -- Development of Novel Insect Growth Regulators: Effect of 1-(substitutedbenzoyl)-3-[(2’-isopropyl-5’-methylphenoxy) acetamino] thiourea and urea derivatives on Total Haemocyte Count of Dysdercus koenigii -- Preliminary Catalytic Studies using Tyrosine and Phenylalanine Analogues on Selected Baylis-Hillman and Michael Reactions -- Synthesis Structure and Characterization of New Amic Acid Derivatives of 3-Amino-1,2,4-triazole and Their Complexes with Some Metal Ions -- Regioselective Synthesis of Polyfluorinated Pyrazoles and Evaluation of Antimicrobial Activity -- Trapping of a Organomanganese Generated Enolate with an Aldehyde in the Presence of Cu (NCMe)4[BF4] -- Radial and Electron Correlation Effects for Helium and some Helium-like Ions -- Dynamical role of the fictitious orbital mass in Car-Parrinello molecular dynamics -- Novel Liquid Diffusion Tube Determines Electrolytes’ Relative, Free Diffusion Velocities, Hydration Numbers and Overwhelmingly Revalidates Electrolytic Diffusion Law -- Reverse Phase Extraction Chromatographic Separation of Trivalent Bismuth Using Liquid Anion Exchanger -- Dry Sliding Wear Behavior of Ultrafine-Grained Mild Steel Processed using Multi Axial Forging -- Thiocyanato Bridged Heterodinuclear Complex [Cu(bpy)2(μ-NCS)Ru(bpy)2(NO3)](PF6)2 and its Binding with Cd(II), Hg(II), Pb(II) and Ag(I) Ions -- Using Electrochemical Impedance Spectroscopy of Methylene blue and Ferricyanide for DNA Sensing Surface Characterization -- An Investigation into the Use of the Concept Attainment Model in Teaching the “Periodic Table” at ‘O’-Level Through an Action Research -- Synthesis, Spectral Characterization and Anticancer Screening of Triorganotin(IV) Carboxylates -- Nonequilibrium Ultrafast Charge Transfer Reactions in Photoexcited Donor-Acceptor Pairs -- Adsorption Studies of Lead, Copper and Cadmiun Ions in Aqueous Solution by Ethylene Diamine Modified Amberlite XAD-1180 -- Theoretical Study of Structure, Vibration Spectra and Thermodynamic Properties of Cluster Ions in Vapors over Potassium, Rubidium and Cesium Chlorides -- Environmental Threat to Photochemical and Photobiological Reactions -- Neutral-Neutral Direct Hydroamination Reactions of Substituted Alkenes: A Computational Study on the Markovnikov Selection Rule -- Preparation and Characterization of TiO2 - ZrO2 Mixed Oxide Catalysts for Photocatalytic Reduction of Carbon Dioxide -- Modification of Anthraquinone-2-Carboxylic Acid with Multiwalled Carbon Nanotubes and Electrocatalytic Behavior of Prepared Nanocomposite towards Oxygen Reduction -- Synthesis and Biological Activity of Derivatives of 2,2’-Dithiobisbenzamides -- Spectral Studies of Solar Radiation Induced Dye Decoloration in Aqueous Solution -- Optimization of Process Parameters for Enhanced Decolorization of NOVASOL Direct Black Textile Dye by Agaricus bitorqus -- Chemical composition and antimicrobial activity of Comorian Ocimum canum essential oil harvested in the region of Maweni Dimani-Grande Comoros -- Synthesis of five-, six- and seven-membered hetero ring annulated imidazo[4,5-b]carbazoles and azacarbazoles of medicinal interest -- Screening Biochemical Markers for the Prevention of Coronary Heart Disease. |
| Record Nr. | UNINA-9910787712803321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemistry: The Key to our Sustainable Future / / edited by Minu Gupta Bhowon, Sabina Jhaumeer-Laulloo, Henri Li Kam Wah, Ponnadurai Ramasami
| Chemistry: The Key to our Sustainable Future / / edited by Minu Gupta Bhowon, Sabina Jhaumeer-Laulloo, Henri Li Kam Wah, Ponnadurai Ramasami |
| Edizione | [1st ed. 2014.] |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2014 |
| Descrizione fisica | 1 online resource (356 p.) |
| Disciplina | 577.14 |
| Soggetto topico |
Sustainable development
Inorganic chemistry Organic chemistry Chemistry, Physical and theoretical Sustainable Development Inorganic Chemistry Organic Chemistry Theoretical and Computational Chemistry |
| ISBN | 94-007-7389-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Elastomeric Actuators Based on Ethylene-Vinyl Acetate and Carbon Nanotubes -- Identification of Volatile Compounds from Flowers and Aromatic Plants: How and Why? -- An Investigation into the Use of Concept Cartoons in the Teaching of “Metals and the Reactivity Series” at the Secondary Level -- Electron Correlation Energy in the Ground State of the Helium Sequence -- Hydrocarbon Generating Potentials of Benue Trough Coals -- Risk Assessment and Toxic Effects of Exposure to Nanoparticles Associated with Natural and Anthropogenic Sources -- Immunomodulatory Activity of Phenolic Fraction from Piper Borbonese and Cassytha Filiformis Growing in Comoros Islands -- Need for Smoking Cessation Support for Better Health of Employees -- Preparation and Characterization of some Imidazoles and Formimidoyl-1H-imidazoles from Formamidines -- Synthesis and Characterization of 6-Carbamoyl-2-Alkyl-9-(Phenyl or Benzyl)-9H-Purines -- Therapeutic Potential of Common Culinary Herbs and Spices of Mauritius -- Metal Burden as Template for Assessing the Quality of Raw Water Sourced From Two Rivers by Lagos State Water Corporation, Nigeria -- Adsorption of Selected Ions on Ferro-Precipitates from Aqueous Solutions -- Stochastic Approach for Enzyme Reaction in Nano Size via Different Algorithms -- Enhancing Conceptual Understanding of the “Chemistry of Life”at the ‘A’-Level Through Use of Computer Animations -- NaBH4-Mediated Complete Reduction of the α,β-Unsaturated Ketone Units of Chalcones in the Synthesis of Flavans -- Workshop on Unlocking the Potential for Low-Cost Teaching in 3rd World Countries -- Percolation Studies of Single- and Multi-Walled Carbon Nanotubes/ Poly(methyl methacrylate) Nanocomposites -- Chemistry Aid: How Innovative Solutions to Chemistry Education are Making a Difference -- Synthesis and Characterization of Some New Metal Complexes of Condensation Reaction Products of 3-Amino-1,2,4-Triazole with Isatin, N-Acetylisatin and Bis(2,3-Dioxoindolin-1-yl)Mercury(II) -- Propericiazine as a Reagent for the Spectrophotometric Determination of Osmium -- An Assessment of Physico-Chemical Parameters of Ganga Water Using Multivariate Analysis -- Toxicity Studies of Trachyspermum ammi (L.) Sprague ex Turrill and its Smooth Muscles Effects -- Metal Levels in Traditional Chinese and Ayurvedic Medicines -- A Comparative Study on Preserving Milk Using Grass Species Hyperenium Rufa for Fumigating Milk Containers and Pasteurisation. |
| Record Nr. | UNINA-9910298384303321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2014 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami
| Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] |
| Descrizione fisica | 1 online resource (XIV, 260 p.) |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemistry - Data processing
Computational chemistry |
| ISBN |
1-5231-5443-8
3-11-068204-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) -- Contents -- Corresponding authors -- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8 Review of research of nanocomposites based on graphene quantum dots -- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11 Computational studies of biologically active alkaloids of plant origin: an overview -- 12 Investigating the biological actions of some Schiff bases using density functional theory study -- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index |
| Record Nr. | UNINA-9910554256303321 |
| Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational sciences / / edited by Ponnadurai Ramasami
| Computational sciences / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, [Germany] ; ; Boston, [Massachusetts] : , : De Gruyter, , 2017 |
| Descrizione fisica | 1 online resource (236 pages) : illustrations |
| Disciplina | 620.0028/5 |
| Soggetto topico |
Engineering - Data processing
Research - Data processing Computer science |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-11-046548-5
3-11-046721-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) -- Contents -- List of contributing authors -- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics / Ocaya, R.O. / Terblans, J.J. -- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system / Chowdhury, Suman / Bandyopadhyay, Arka / Dhar, Namrata / Jana, Debnarayan -- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ / Khairat, Toufik / Salah, Mohammed / Marakchi, Khadija / Komiha, Najia -- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay / Patade, Jayvant / Bhalekar, Sachin -- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives / Palafox, M. Alcolea -- 6. Mechanism of nucleophilic substitution reactions of 4-(4'-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile / Gbayo, K. / Isanbor, C. / Lobb, K. / Oloba-Whenu, O. -- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins / Majee, Sutapa Biswas / Biswas, Gopa Roy -- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1-7) Nanoalloy Clusters / Ranjan, Prabhat / Chakraborty, Tanmoy / Kumar, Ajay -- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station / Chooramun, N / Lawrence, P. J. / Galea, E. R. -- 10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface / Marcano, Emildo -- 11. Elemental Two-Dimensional Materials Beyond Graphene / Schwingenschlögl, Udo / Zhu, Jiajie / Morishita, Tetsuya / Spencer, Michelle J.S. / Padova, Paola De / Generosi, Amanda / Paci, Barbara / Ottaviani, Carlo / Quaresima, Claudio / Olivieri, Bruno / Salomon, Eric / Angot, Thierry / Lay, Guy Le / Zandvliet, Harold J.W. / Voon, L. C. Lew Yan -- Index |
| Record Nr. | UNINA-9910467343303321 |
| Berlin, [Germany] ; ; Boston, [Massachusetts] : , : De Gruyter, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational sciences / / edited by Ponnadurai Ramasami
| Computational sciences / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, [Germany] ; ; Boston, [Massachusetts] : , : De Gruyter, , 2017 |
| Descrizione fisica | 1 online resource (236 pages) : illustrations |
| Disciplina | 620.0028/5 |
| Soggetto topico |
Engineering - Data processing
Research - Data processing Computer science |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-11-046548-5
3-11-046721-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2016) -- Contents -- List of contributing authors -- 1. Addressing the challenges of standalone multi-core simulations in molecular dynamics / Ocaya, R.O. / Terblans, J.J. -- 2. Optical and magnetic properties of free-standing silicene, germanene and T-graphene system / Chowdhury, Suman / Bandyopadhyay, Arka / Dhar, Namrata / Jana, Debnarayan -- 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+ / Khairat, Toufik / Salah, Mohammed / Marakchi, Khadija / Komiha, Najia -- 4. Analytical Solution of Pantograph Equation with Incommensurate Delay / Patade, Jayvant / Bhalekar, Sachin -- 5. Computational chemistry applied to vibrational spectroscopy: A tool for characterization of nucleic acid bases and some of their 5-substituted derivatives / Palafox, M. Alcolea -- 6. Mechanism of nucleophilic substitution reactions of 4-(4'-nitro)phenylnitrobenzofurazan ether with aniline in acetonitrile / Gbayo, K. / Isanbor, C. / Lobb, K. / Oloba-Whenu, O. -- 7. Computational methods in preformulation study for pharmaceutical solid dosage forms of therapeutic proteins / Majee, Sutapa Biswas / Biswas, Gopa Roy -- 8. Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1-7) Nanoalloy Clusters / Ranjan, Prabhat / Chakraborty, Tanmoy / Kumar, Ajay -- 9. Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station / Chooramun, N / Lawrence, P. J. / Galea, E. R. -- 10. DFT study of anthocyanidin and anthocyanin pigments for Dye-Sensitized Solar Cells: Electron injecting from the excited states and adsorption onto TiO2 (anatase) surface / Marcano, Emildo -- 11. Elemental Two-Dimensional Materials Beyond Graphene / Schwingenschlögl, Udo / Zhu, Jiajie / Morishita, Tetsuya / Spencer, Michelle J.S. / Padova, Paola De / Generosi, Amanda / Paci, Barbara / Ottaviani, Carlo / Quaresima, Claudio / Olivieri, Bruno / Salomon, Eric / Angot, Thierry / Lay, Guy Le / Zandvliet, Harold J.W. / Voon, L. C. Lew Yan -- Index |
| Record Nr. | UNINA-9910537030503321 |
| Berlin, [Germany] ; ; Boston, [Massachusetts] : , : De Gruyter, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Crystallizing Ideas – The Role of Chemistry / / edited by Ponnadurai Ramasami, Minu Gupta Bhowon, Sabina Jhaumeer Laulloo, Henri Li Kam Wah
| Crystallizing Ideas – The Role of Chemistry / / edited by Ponnadurai Ramasami, Minu Gupta Bhowon, Sabina Jhaumeer Laulloo, Henri Li Kam Wah |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (375 p.) |
| Disciplina | 541 |
| Soggetto topico |
Inorganic chemistry
Physical chemistry Environmental chemistry Inorganic Chemistry Physical Chemistry Environmental Chemistry |
| ISBN | 3-319-31759-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chemical Insights from Systematic Structural Studies. The ‘Stamp Collecting’ Approach to Understanding the Solid State -- Bioactive Molecules of Marine Invertebrates from South-West Indian Ocean: Status and Perspectives -- Rhenium: Coordination Chemistry and Radiopharmacy -- Hyphenated Technique of LC-PDA-MS/MS for Phytochemical Profiling of Ficus deltoidea -- Inverse Virtual Screening in Drug Repositioning: Detailed Investigation and Case Studies -- Doping Effect on Melting Temperature for Gold-Copper Bimetallic Nanocluster and Dependency on Bulk Melting Temperature to the Potential Model -- Correlation of the Experimental and Theoretical Study of Some Novel 2-Phenazinamine Derivatives in Terms of DFT-Based Descriptors -- Analyzing Interaction Energy of Polycyclic Aromatic Hydrocarbons (PAH) Dimers -- A Uranium-Based Isothiosemicarbazone Schiff Base Complex -- Theoretical Investigation of the Conformational Stabilities, Internal Rotations, and Vibrational Infrared Spectra of 2-Formylpyridine, 3-Formylpyridine and 4-Formylpyridine -- Novel γ-Butyrolactone Derivatives as Muscarinic Receptor Antagonists: Pharmacophore Elucidation and Docking Analyses -- Physico-Chemical and Microbiological Studies of Soils in Amaravathi River Bed Area, Karur District, Tamil Nadu, India -- Optical Model Calculation of the Total Penning Ionization Cross Section for Ne(3P1) by O2 -- Impact of Land-Use Changes on Groundwater Quality from Sangamner Area, Maharashtra, India -- Polycyclic Aromatic Hydrocarbons and Health Risk Assessment of Selected Household Borehole Water of Lagos-Ogun Axis, Nigeria -- Visualization of Chemical Reaction Based on Quantum Calculation for Teaching Material-Addition of Halogens to Cyclopentene -- Synthesis and Characterization of Co(II), Ni(II) and Cu(II) Complexes with Thio-1,3,4-Oxadiazole Derivatives -- Crystals of Sugar to be Consumed Sparsely and Other Healthy Behaviours -- An Approach to Developing Electronic Laboratory Textbook-Experimental Program of Esterification of Acetic Acid and Ethanol -- Dechlorination of Selected Pesticides in Water using Catalytic Bimetallic (Fe-Pd) Nanoparticles Immobilized on MgAlO Support -- Forensic Analysis of Black, Blue, Red and Green Ballpoint Pen Inks -- Promoting Conceptual Understanding of “Chemical Energetics” at ‘A’-Level through Guided Inquiry -- The Study of the Microstructure and Interfacial Reaction of Binary Composite Coating. |
| Record Nr. | UNINA-9910254046603321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
| Density functional theory : advances in applications / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019] |
| Descrizione fisica | 1 online resource (248 pages) |
| Disciplina | 523.112 |
| Soggetto topico | Density wave theory |
| Soggetto genere / forma | Electronic books. |
| ISBN |
3-11-056695-8
3-11-056819-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach / Chowdhury, Suman / Jana, Debnarayan -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / Gümüş, Ayşegül / Gümüş, Selçuk -- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach -- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer / Dhar, Namrata / Jana, Debnarayan -- 6. DFT studies on storage and adsorption capacities of gases on MOFs / Gulati, Archa / Kakkar, Rita -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / Ouma, Cecil N.M. / Meyer, Walter E. -- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods / Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? / Kuznetsov, Aleksey E. -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / Palafox, M. Alcolea -- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods / Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan -- Index |
| Record Nr. | UNINA-9910467474003321 |
| Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Density functional theory : advances in applications / / edited by Ponnadurai Ramasami
| Density functional theory : advances in applications / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019] |
| Descrizione fisica | 1 online resource (248 pages) |
| Disciplina | 523.112 |
| Soggetto topico | Density wave theory |
| ISBN |
3-11-056695-8
3-11-056819-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface -- Contents -- List of Contributing authors -- 1. Optical properties of monolayer BeC under an external electric field: A DFT approach / Chowdhury, Suman / Jana, Debnarayan -- 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / Rhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai -- 3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / Gümüş, Ayşegül / Gümüş, Selçuk -- 4. γ-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach -- 5. A DFT perspective analysis of optical properties of defected germanene mono-layer / Dhar, Namrata / Jana, Debnarayan -- 6. DFT studies on storage and adsorption capacities of gases on MOFs / Gulati, Archa / Kakkar, Rita -- 7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / Ouma, Cecil N.M. / Meyer, Walter E. -- 8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods / Kavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai -- 9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? / Kuznetsov, Aleksey E. -- 10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / Palafox, M. Alcolea -- 11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods / Jadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan -- Index |
| Record Nr. | UNINA-9910793333203321 |
| Berlin ; ; Boston, Massachusetts : , : De Gruyter, , [2019] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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