@Research Paper
<#LINE#>Studies of Heavy metals (Pb, Cd, Mn, Cu, Ni) in drinking water sources in Mysuru City, Karnataka, India<#LINE#>Devendra J. @Haware,Ravi @Kumar,Ramteke @D.S.,Farin @Inam <#LINE#>1-6<#LINE#>1.ISCA-RJCS-2017-014.pdf<#LINE#>Food safety and Analytical Quality Control Laboratory, CSIR-CFTRI, Mysuru, India@Maharishi Markandeshwar University, Mullana, Ambala, Haryana, India@EIRA Division, CSIR-NEERI, Nagpur, India@Department of Chemistry, Institute of Science, Nagpur, India<#LINE#>24/3/2017<#LINE#>6/5/2017<#LINE#>The present study was carried out to estimate the concentration of heavy metals (Pb, Cd, Mn, Cu & Ni) in drinking water collected from different fields located in Mysuru, Karnataka. Atomic Absorption Spectrophotometer was used to determine the concentration of heavy metals. The purpose of study was to assess heavy metals in drinking water and determining human health associated water contamination by heavy metals. The result show that average heavy metals in drinking water  sample in winter seasons followed a descending order Mn>Cu>Ni>Pb>Cd and summer seasons followed a descending order Mn>Cu>Ni>Pb>Cd. It was observed that heavy metals not exceeded the maximum permissible limits in drinking water as specified by regulatory bodies except cadmium which was below standard and pollution index result confirmed significant pollution of Manganese and copper.<#LINE#>Tchounwou Paul B., Yedjou Clement G., Patlolla Anita K. and Sutton Dwayne J. (2012).@Heavy Metals Toxicity and the Environment.@Molecular, clinical and environmental toxicology, 101, 133-164. doi:10.1007/978-3-7643-8340-4_6.@Yes$Sharma Bhavtosh and Tyagi Shweta (2013).@Simplification of metal ion analysis in fresh water sample by Atomic Absorption Spectroscopy for laboratory student.@J. of Lab Chemical Education, 1(3), 54-58.@Yes$WHO (World Health Organization) (1958).@International Standard for Drinking water.@Geneva, WHO.@Yes$Serife T.S., Kartal and Latif E. (2008).@Determination of Heavy Metal and their AAS after a four stage sequential extraction procedure.@Analytical Chemica Act, 413, 31-41.@No$WHO/UNICEF Estimated data from WHO/UNICEF (2012).@Joint monitoring programme (JMP) for water supply and sanitation.@Progress on Sanitation and drinking water, update World.@Yes$Fatoye A.O and Gbadegesin K.A.J. (2013).@Assessment of heavy metals in drinking water (Hand bug well) in Oye Ekiti, Nigeria.@Int. J. of Sci. & Res. (IJSR), 2319-7064.@Yes$Doddaiah Shivakumar, swamy Srikanta S., Sreenivasa Budiguppe and Mahadevaiah Kiran (2012).@Speciation and Geochemical Behaviour of heavy metals in Industrial area soil of Mysore City, India.@J. of Environmental Protection, 3, 1384-1392.@Yes$Mohod Chaitali V. and Dhote J. (2013).@Review of Heave Metal in drinking water and their effect on human health.@Int. J. of Innovative Res. In Sci. Engg. And tech., 2(7), 2992-2996.@Yes$Duffus John H. (2002).@Heavy Metals – a meaningless term.@(International Union of pure applied chemistry technical report) pure and applied chemistry, 74(5), 793-807.@Yes$Hseu Z. (2004).@Evaluating heavy metal contents in nine composts using four digestion methods.@Bioresource Technology, 95(1), 53-59.@Yes$Soheil S., Ahmad Reza Yari, Lobat Taghavi and Limi Taydoi (2016).@Water quality pollution indices to Assess the Heave Metal contamination case study: Ground water resources of Asadabad plain in 2012.@Arch. Hyg. Sci., 5(4), 221-228.@No$Mohan S.V. Nithila P. and Reddy S.J. (1996).@Estimation of heavy metal in drinking water and development of heavy Metal pollution index.@J. of Environmental Sci. and Heath Part A, 31(2), 283-289.@Yes$World Health Organization (2011).@Guideline for drinking water quality.@4th Edition.@Yes$Indian Standard (2012).@Bureau of Indian Standards drinking water specification.@IS 10500/2012. New Delhi, India.@No$EPA (2011).@Sampling and analysis of water, waste waters, soils and wastes.@Retrieved March 13, 2011, http: //www.epa.vic.gov.au/~/media/publication/IWRC,701.pdf@No$Health Organization (WHO) (1997).@Guidelines for drinking water quality, health Criteria and other supporting information.@2, 2nd Edn. WHO, Geneva.@Yes$Clesscerl L.S, Greenberg A.E and Eaton A.D. (2012).@Standard methods for Examination of water and waste water.@22nd Edn. American Public Health Association Washington DC 2012.@No$Niragu J.O and Pacyna J. (1988).@Quantitative Assessment of worldwide contamination of Air, water and soil by trace metals.@Nature, 333(6169), 134-139.@Yes$Rizawan R., Gurdeep S. and Kumar Manish J. (2011).@Application of heavy metal pollution index for ground water quality assessment in Angul District of Orissa, India.@Int. J. of Res. In Chemistry & Envrionment, 1(2), 118-122.@Yes$Etchie Ayotunde Titilayo, Adewuyi Gregory Olufemi and Etchie Tunde Ogbemi (2012).@Chronic exposure to heavy Metal in public water supply and human health risk assessemnet.@Terrestrial and aquatic environmental toxicology, 6(2), 106-111.@Yes$Nalawade P.M, Bholay A.D. and Mule M.B. (2012).@Assessment of Ground water and surface water quality indices for heave metal nearby area of parli thermal power plant.@universal. J. of Env. Res. & Tech., 2(1), 47-51.@Yes$Prasad B., Kumari P., Bano S. and Kumari S. (2014).@Ground water quality evaluation near mining area and development of Heavy metal pollution index.@Applied water science,  4(1), 11-17.@Yes$Zeng G., Liang J., Guo S., Shi L., Xiang L., Li X. and Du C. (2009).@Spatial analysis of human health risk associated with ingesting manganese in Huangxing town middle China.@Chemosphere, 77(3), 368-375.@Yes$USEPA (2010).@Drinking water contaminants, National Primary drinking water regulation.@http://water.epa.gov/ drink/contaminants/index.cton@No$Bhaskar C. Vijaya, Kumar k. and Nagendrappa G. (2010).@Assessment of heave metal in water samples of certain locations situated around Tumkur, Karnataka, India.@Journal of Chemistry, 7(2), 349-352.@Yes$Soylak M., Aydin Armagan F., Sarasoglu S., Elci L. and Dogan M. (2002).@Chemical Analysis of drinking water samples from Yozgat, Turkey.@Polish J. of Env. Studies, 11(2), 151-156.@Yes$Dutta Shantanu K., Upadhyay V.P. and Sridharan U. (2006).@Environmental Management of Industrial Hazardous waste in India.@J. of Environ. Sci. & Engg., 48(2), 143-150.@Yes$Sinha Deepak (2013).@Effect of toxic metal water pollution on Humans in central India.@J. of Academia and industrial Res. (JAIR), 2(4), 249.@Yes
<#LINE#>Synthesis of MnFe2O4 by co-precipitation method, its characterisation and Photocatalytic study<#LINE#>Deepa M. @Audi <#LINE#>7-10<#LINE#>2.ISCA-RJCS-2017-016.pdf<#LINE#>Dhempe College of Arts and Science, Miramar, Panaji, Goa-403 001, India<#LINE#>2/4/2017<#LINE#>6/5/2017<#LINE#>MnFe2O4 is prepared by co-precipitation method. In which MnSO4.7H2O and FeSO4.7H2O are simultaneously precipitated as hydroxides by adding NaOH this on incineration forms MnFe2O4. This method gives better yield and produces a homogeneous sample. The formula is confirmed by XRD analysis wherein good agreement between observed and standard d values confirms the same. The SEM image confirms particle size to be 0.64 micron. The photocatalytic activity of MnFe2O4 is studied using Methyl red indicator for degradation. It is found to degrade methyl red to the extent of 50%.<#LINE#>Sharma Uma Shankar, Sharma Ram Naresh and Shah Rashmi (2014).@Physical and Magnetic properties of Manganese Ferrite Nano particles.@Journal of Engineering Research and Applications, 4(8), 14-17.@Yes$Sharma UmaShankar; Sharma Ram Naresh, Shah Rashmi and Srivastava Anurag (2015).@Effect of Annealing on Magnetic Properties of Zinc Ferrite Nanoparticles.@Advanced Science Letters, 21(9), 2786-2789.@Yes$Sahoo C., Gupta A.K. and Pal Anjali (2005).@Photo Catalytic degradation of Methyl Red in aqeous solution under uv radiation using Ag+ doped TiO2 Desalination.@181(1-3), 91-100.@Yes$Devi Gomathi L., Anantha Raju K.S. and Kumar Girish S. (2009).@Photodegradation of methyl red by advanced and homogeneous Photo Fenton, process . A comparative study and kinetic approach.@Journal of Environmental Monitoring, 11(7), 1397-1404.@Yes$Svehla G. (2008).@Vogel’s Qualitative Inorganic Analysis.@7th Edition, 147-148.@Yes$Aruldas G. and Rajagopal P. (2005).@Eastern Economy Edition Modern Physics.@212-217.@No$PDF (2017).@Powder Diffraction File.@Set6-10 Inorganic volume no-PDIS-10iRB JCPDS-n International Centre for Diffraction data.@No$Mehra Meeti and Sharma T.R. (2012)@Photocatalytic degradation of two commercial dyes in aqeous  phase using photocatalyst TiO2.@Advances in Applied Research, 3(2), 849-853.@Yes
<#LINE#>Biodegradation of MTBX by new bacterial isolate B. sphaericus<#LINE#>Reena @Saxena,Rahul@. <#LINE#>11-22<#LINE#>3.ISCA-RJCS-2017-017.pdf<#LINE#>Department of Nanotechnology, Dr. K.N. Modi University, Newai, Rajasthan, India@Chemical Engineering Department, Lakshmi Narain College of Technology, Bhopal, MP, India<#LINE#>2/4/2017<#LINE#>7/5/2017<#LINE#>In the present study, a bacterial strain was isolated from biofilter which is able to utilize MTBX as a main source of carbon. With the help of biochemical test, this organism was identified as Bacillus sphaericus. This organism which was named B. sphaericus and capable to degrade MTBX quite effectively for the initial concentration 100, 200, 500 and 1000 mg L-1 in a liquid medium. The capability of B. sphaericus to degrade MTBX in 500 mg L-1 completely within the duration of 140 h.  During the degradation of MTBX temperature was maintained from 15 to 450 C but the optimum range was 25 to 350 C. Ranges of pH value was kept 3 to 11 with an optimum range of 6 to 8 for the cultivation of isolates. The maximum degradation by B. sphaericus was found for n-butyl acetate with 99.99% for 500 mg L-1. On the basis of results obtained in present study, B. sphaericus can be used effectively as an inoculum in a biofilter. for the treatment of MTBX.<#LINE#>Ni Ji-Qin (2015).@Research and demonstration to improve air quality for the U.S. animal feeding operations in the 21st century - A critical review.@Environ. Pollution., 200, 105-119.@Yes$Leahy J.G., Carrington T.E. and Eley M.H. (2004).@Analysis of Volatile and Semi Volatile Hydrocarbons Recovered from Steam-Classified Municipal Solid Waste.@J. Environ. Quali., 33(4), 1556-1561.@Yes$Otten L., Afzal M.T., Daniel M. and Mainville D.M. (2004).@Biofiltration of Odours: Laboratory Studies using Butyric Acid.@J. Adv Environ. Res., 8(3-4), 397-409.@Yes$Ondiaka N.M. (2011).@Modeling Waste Gas Biofiltration Process for Industrial Use in Kenya.@M.Sc Thesis, Department of Environmental and Biosystems Engineering, University of Nairobi, Kenya.@Yes$Makshina E., Nesterenko N., Siffert S., Zhilinskaya E., Aboukais A. and Romanovsky B. (2008).@Methanol oxidation on LaCo mixed oxide supported onto MCM-41 molecular sieve.@Catalysis today, 131(1), 427-430.@Yes$Santos V., Pereira M., Órfão J. and Figueiredo J. (2011).@Mixture effects during the oxidation of toluene, ethyl acetate and ethanol over a cryptomelane catalyst.@J. Hazard. Mater., 185(2), 1236-1240.@Yes$Mitchell J.W. (1992).@Alternative starting materials for industrial processes.@Proc.Natl. Acad. Sci., 89(3), 821-826.@Yes$Adams M., van Aatdenne J., Kampbel E., Tista M. and Zuber A. (2012).@European Union Emission Inventory Report 1990-2010 under the UNECE Convention on Long-range Transboundary Air Pollution (LRTAP).@European Environmental Agency, Copenhagen, Denmark. EEA Technical Report No 8/2012.@Yes$Rada E.C., Ragazzi M., Villotti S. and Torretta V. (2014).@Sewage sludge drying by energy recovery from OFMSW composting: preliminary feasibility evaluation.@Waste Manag., 34(5), 859-866.@Yes$Ragazzi M., Rada E.C. and Antolini D. (2011).@Material and energy recovery in integrated waste management systems: an innovative approach for the characterization of the gaseous emissions from residual MSW bio-drying.@Waste Manag., 31(9), 2085-2091.@Yes$Urbaniec K. and Bakker R.R. (2015).@Biomass residues as raw material for dark hydrogen fermentation - a review.@Int. J. Hydrog.Energy., 40(9), 3648-3658.@Yes$Li J., Ye G., Sun D., An T., Sun G. and Liang S. (2011).@Performance of a biotrickling &#64257;lter in the removal of waste gases containing low concentrations of mixed VOCs from a paint and coating plant.@Biodegradation, 23(1), 177-187. DOI 10.1007/s10532-011-9497-6.@Yes$Li H., Crittenden J.C., Mihelcic J.R. and Hautakangas H. (2002).@Optimization of biofiltration for odor control: model development and parameter sensitivity.@Water Environ. Res., 74(1), 5-16.@Yes$Sharvelle S., Arabi M., Mclamore E. and Banks M.K. (2008).@Model development for  biotrickling filter treatment of graywater simulant and waste gas.@J. Environ. Engg., 134(10), 813-825.@Yes$Liao Q., Tian X., Chen R. and Zhu X. (2008).@Mathematical model for gas–liquid two-phase flow and biodegradation of a low concentration volatile organic compound (VOC) in a trickling biofilter.@Int. J. Heat Mass Transf., 51(7), 1780-1792.@Yes$Ranghuvanshi S. and Babu B.V. (2009).@Experimental studies and kinetic modeling for removal of methyl ethyl ketone using biofilteration.@Bioresource. Technol., 100(17), 3855-3861.@Yes$Leson G. and Winer A.M. (1991).@Biofiltration: an innovative air pollution control technology for VOC emissions.@Journal of the Air & Waste Management Association, 41(8), 1045-1054.@Yes$Kamal M.S., Razzak S.A. and Hossain M.M. (2016).@Catalytic oxidation of volatile organic compounds (VOCs) – A review.@Atmospheric Environment, 140, 117-134. doi: 10.1016/ j.atmosenv.2016.05.031@Yes$Estrade J.M., Hernandez S., Munoz R. and Revah S. (2013).@A comparative study of fungal and bacterial biofiltration treating a VOC mixture.@J. Hazard. Mater., 250, 190-197.@Yes$Devinny J.S., Deshusses M.A. and Webster T.S. (1998).@Biofilteration of Air pollution control.@Lewis Publishers, Boca Raton.@Yes$Kennes C. and Veiga M.C. (2013).@Bioreactors for Waste Gas Treatment.@Kluwer Academic Publisher, Dordrecht, The Netherlands.@Yes$Kennes C. and Veiga M.C. (2013).@Air Pollution Prevention and Control: Bioreactors and Bioenergy.@J. Wiley & Sons, Chichester, United Kingdom, 101625, 549.@Yes$Mudliar S., Giri B., Padoley K., Satpute D., Dixit R., Bhatt P., Pandey R., Juwarkar A. and Vaidya A. (2010).@Bioreactors for treatment of VOCs and odours -a review.@J. Environ. Manage., 91(5), 1039-1054.@Yes$Lebrero R., Rodríguez E., Estrada J.M., García-Encina P.A. and Muñoz R. (2012).@Odor abatement in biotrickling filters: effect of the EBRT on methyl mercaptan and hydrophobic VOCs removal.@Bioresource Technol., 109, 38-45.@Yes$Hsu S.K., Shen K.P., Lin S.S., Wang Y.M. and Chen H.W. (2000).@Biofilter Application for Control of Volatile Organic Compounds (VOC) from Paint Manufacturing Industry, Air & Waste Manage Association, Salt Lake City, Utah.@@Yes$Qi B., Moe W.M. and Kinney K.A. (2005).@Treatment of paint sprays booth off-gases in a fungal biofilter.@J. Environ. Eng., 131(2), 180-189.@Yes$Lu C., Lin M.R. and Wey I. (2001).@Removal of EATX from waste gases by a trickle bed air biofilter.@J. Environ. Eng., 127(10), 946-951.@Yes$Ashok Kumar S., Nair A.S., Saravanan V., Rajasimman M. and Rajamohan N. (2016).@Kinetics studies on the removal of Methyl ethyl ketone using corn stack based biofilter.@Ecotox. Environ. Safety., 134(2), 377-382.@Yes$Deshusses M.A., Hamer G. and Dunn I.J. (1996).@Transient- state Behavior of biofilters removing mixtures of vapors of MEK and MIBK from air.@Biotechnol. Bioeng., 49(5), 587-598.@Yes$Mathur A.K. and Majumder C.B. (2008).@Biofilteration and Kinetic aspects of a biotrickling filter for the removal of paint solvent mixture laden air stream.@J. Hazard. Mater., 152(3), 1027-1036.@Yes$Chan W.C. and Peng K.H. (2008).@Biofilteration of ketone compounds by a composite bead biofilter.@Bioresource. Technol., 99(8), 3029-3035.@Yes$Mathur A.K., Majumder C.B. and Chatterjee S. (2007).@Combined removal of BTEX in air stream by using mixture of sugar cane bagasse, compost and GAC as biofilter media.@J. Hazard. Mater., 148, 64-74.@Yes$Marchesi J.R., Sato T., Weightman A.J., Martin T.A., Fry J.C., Hiom S.J. and Wade W.G. (1998).@Design and evaluation of useful bacterium-specific PCR primers that amplify genes coding for bacterial 16S rRNA.@Appl. Environ. Microbiol., 64(2), 795-799.@Yes$Mathur Rahul, Kumar B. and Chandrajit B. (2011).@Biodegradation of Waste Gas containing Mixture of BTEX by B. Sphaericus.@Res. J. Chem. Sciences, 1(5), 52-60.@Yes
<#LINE#>Zinc toxicity and sequential extraction in water and sediments of tropical lake:  A case study of Ahémé Lake in Benin<#LINE#>Waris Kéwouyèmi @CHOUT,Lucinde @BOCODAHO,Firmin M. @ADANDEDJI,Boris Boniface @KPAKO,Achille @Dèdjiho,Lyde @TOMETIN,Daouda @MAMA <#LINE#>23-30<#LINE#>4.ISCA-RJCS-2017-020.pdf<#LINE#>Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin@Laboratory of Inorganic Chemistry and Environmental, Faculty of Sciences and technologies (FAST), University of Abomey-Calavi, Benin and Laboratory of Applied Hydrology, National Institute of Water (NIW), University of Abomey-Calavi, Benin<#LINE#>11/4/2017<#LINE#>7/5/2017<#LINE#>The presence of trace metals in surface water at concentrations above natural standards becomes a situation of increasing concern. Lake Ahémé, the second lake in Southern Benin with an area of 78km2 during the dry season and 126km2 during floods with a maximum depth of 2.35m did not remain on the fringe of this crucial situation. In fact, over half a century, we witness poor management of this ecosystem through activities that ensure little its ecological health. To understand this situation, water and sediment sampling work was carried out on four stations to characterize the chemical-toxicological standpoint Lake Aheme-Guezin. In order to better characterize the pollution degree of the ecosystem, we also evaluated the risk of toxicity in the water by the seeding method of Onion roots. Meanwhile, a study on the chemical speciation of zinc in sediment was carried out by the sequential extraction method of Tessier. Data processing was performed by the spreadsheet Microsoft Office Excel 2013; the collection card has been completed and digitized through the Google Earth and Arc-Gis software. Geographic coordinates were determined through Geodata conversion software. The toxicity tests results indicate a high toxicity degree in water and those of speciation gives much higher concentration standards on all the sampling points. These results show that human activities around the lake and within the complex asphyxiated by toxic metals from household waste with waste water (domestic and valves).<#LINE#>Senouvo P. (2002).@Study of the impact of heavy metal pollution (lead, copper and zinc) on the ecology of oysters Crassestrea gascar in urban areas of Lake Nokoue and Cotonou Channel.@Thesis of DEA Environmental, FLASH/UAC, Benin, 64.@No$MEHU/PNUD (2002).@National Strategy and Plan of Action for the Conservation of Biological Diversity of Benin, 71p and appendices.@@No$Senesil G., Baldassarre G., Senesi N. and Radina B. (1999).@Trace element inputs into soils by anthropogenic activities and implications for human health.@Chemosphere, 39(2), 343-377.@Yes$Reyms-Keller A., Olson E., McGaw M., Oray C., Carlson O. and Beaty B. (1998).@Effects of heavy metals on Aedes aegypti (Diptera: Culicidae) larvae.@Ecotoxicol. Environ. Saf., 39(1), 41-47.@Yes$Langstone W., Burt G. and Pope N. (1999).@The Dogger Bank (central North Sea): A mesocosm study.@Estuarine, Coastal and Shelf Science, 48, 519-540.@Yes$Badahoui A., Fiogbé E. and Boko M. (2010).@The causes of the degradation of Lake Ahémé and its channels.@Int. J. Biol. Chem. Sci., 4(4), 882-897.@No$Dèdjiho A. (2014).@Diagnostic study of the chemical pollution of water bodies of the lagoon complex of the South-West of Benin: case of the Ahémé-Gbezoume lake.@Thesis dissertation. FAST/UAC. 139.@No$Alloway B.J. (1990).@Cadmium. In: Alloway, BJ.@heavy metal in soils, in: Alloway, B.J. (ed), Heavy metals in soils. Blackie, Glasgow, 100-124.@Yes$McBride M. (1994).@Environmental chemistry of soils.@Oxford University Press, Inc., New York, 406.@Yes$Tessier A. and Turner D. (1995).@Metal speciation and bioavailability in aquatic systems.@696.@Yes$Galbin R. (2001).@Characterization of the exposure of aquatic ecosystems to phytosanitary products: speciation, bioavailability and toxicity.@An example of this is in the runoff of viticultural plots (Roujan, Hérault, France). This thesis is presented at the Faculty of Sciences of the University of Geneva to obtain the degree of Doctor of Science, an interdisciplinary distinction. 216.@No$Tessier A., Campbell P.G.C. and Bisson M. (1979).@Sequential extraction procedure for the speciation of particulate trace metals.@Analytical Chemistry, 51(7), 844-851.@Yes$Huajun, H., Huanga, X.Y., Guangming Z., Huina,Z., Hui L., Zhifeng L., Hongwei J., Lijian L. and Wenkai B.(2011).@Quantitative evaluation of heavy metals pollution hazards in liquefaction residues of sewage sludge.@Bioresource Technology, 102(22), 10346-10351.@Yes$Abdallah A. (2012).@Chemical speciation and contamination assessment of Pb and V by sequential extraction in surface sediment of Nile Delta, Egypt.@Arabian Journal of Chemistry, 10(1), 68-75.@Yes$Roche I. (2000).@Study of the South Benin Water Management Project.@Environment, Water and Forests, 2(4).@No$Adjia R., Fezeu W.M., Tchatchueng J.B., Sorho S., Echevarria G. and Ngassoum M.B. (2008).@Long term effect of municipal solid waste amendment on soil heavy metal content of sites used for periurban agriculture in Ngaoundere, Cameroon.@Afr. J. Environ. Sci. Techn., 2 (12), 412-421.@Yes$Adefemi S.O. and Awokunmi E.E. (2009).@The impact of municipal solid waste disposal in Ado-Ekiti metropolis, Ekiti-State, Nigeria.@Afr. J. Environ.  Sci. Tech. 3(8), 186-189.@Yes$Awokunmi E.E., Asaolu1 S.S. and Ipinmoroti K.O. (2010).@Effect of leaching on heavymetals concentration of soil in some dumpsites.@Afr. J. of Environ. Sci. Techn., 4(8), 495-499.@Yes$Canadian Council of Ministers of the Environment (1999).@Canadian sediment quality guidelines: protection of aquatic life - zinc, in Canadian Environmental Quality Guidelines.@Winnipeg, Council.@No$Onivogui G., Balde S., Bangoura K. and Barry K. (2013).@Assessment of the risks of pollution of heavy metals (Hg, Cd, Pb, Co, Ni, Zn) from the waters and sediments of the Konkouré river estuary Guinea).@Africa SCIENCE, 09(3), 36-44.@Yes$Angelidis M. and Catsiki A. (2002).@Metal bioavailability and bioaccumulation in the marine environment: methodological questions.@CIESM Workshop Monograph, Monaco, 19, 33-36.@Yes$Sericano T. and Pucci A. (1994).@Cu, Cd and Zinc in Blanca bay surface sediments.@Mar. Pollution. Bull, 13(12), 429-431.@Yes$Lawani R. (2013).@Evaluation of metal trace elements and speciation of copper and zinc in the waters and sediments of Lake Nokoué.@Master 2 thesis Ecohydrology / FAST / UAC, Benin. 88.@No$Benbuih H., Nassali H., Leblans M. and Srhiri A. (2005).@Contamination in trace metals of the sediments of Lake Fouarat (Maroc).@Afrique SCIENCE, 01(1), 109-125.@Yes$Cakpo A. (2012).@Study of the toxicity of waters of a tropical environment and contamination of fish by lead: case of tilapia (Sarotherodon melanotheron) in the Porto-Novo lagoon (South Benin).@Thesis of DEA / FDCA / FAST / UAC.@No
<#LINE#>Spectrophotometric method vs ion selective electrode for field determination of fluoride in water and complex samples<#LINE#>Meena @Chakraborty,Madhurima @Pandey,Piyushkant @Pandey <#LINE#>31-37<#LINE#>5.ISCA-RJCS-2017-022.pdf<#LINE#>Govt. Naveen College, Bori, Durg, Chhattisgarh, India@Bhilai Institute of Technology, Durg, Chhattisgarh, India@Bhilai Institute of Technology, Raipur, Chhattisgarh, India<#LINE#>8/4/2017<#LINE#>8/5/2017<#LINE#>Spectrophotometric method based on the bleaching effect of fluoride ions on the dark red zirconium dye lake was used for determination of fluoride in water samples in field conditions and results obtained were compared with the results of potentiometric ion selective electrode method. It was found that results of spectrophotometric method were very close to those of potentiometric method. Therefore spectrophotometric method can be used for field determination of fluoride with an error limit of ±0.1 mg/l. Spectrophotometric method was also used to determine fluoride concentration in complex samples such as toothpastes and mouthwashes and the result obtained was in good agreement with that obtained from potentiometric method. Study also confirmed that higher concentration of chloride ion in water samples does not affect fluoride determination by this method. Spectrophotometric method is easy to operate and less expensive than potentiometric ion selective method, hence more suitable for field determination of fluoride in samples.<#LINE#>Singh R. and Maheshwari R.C. (2001).@Defluoridation of drinking water–a review.@Ind. J. Environ. Protec., 21(11), 983-991.@Yes$Matthess G. (1982).@The Properties of Groundwater.@John Wiley & Sons, New York, ISBN 10: 0471085138 / 0-471-08513-8.@Yes$Pickering W.F. (1985).@The Mobility of Soluble Fluoride in Soils.@Environ. Pollution, 9(4), 281-308.@Yes$Haidouti C. (1991).@Fluoride Distribution in Soils in the Vicinity of a Point Emission Source in Greece.@Geoderma, 49(1-2),129-138.@Yes$Datta P.S., Deb D.L. and Tyagi S.K. (1996).@Stable Isotope (180) Investigations on the Processes Controlling Fluoride Contamination of Groundwater.@Journal of Contminant Hydrology, 24(1), 85-96.@Yes$Kundu N., Panigrahi M.K., Tripathy S., Munshi S., Powell M.A. and Hart B.R. (2001).@Geochemical Appraisal of Fluoride Contamination of Groundwater in the Nayagarh District of Orissa, India.@Environmental Geology, 41(3), 451-460.@Yes$Dhiman S.D. and Keshari A.K. (2006).@Hydrogeochemical Evaluation of High-Fluoride Ground Waters: A Case Study from Mehsana District, Gujarat, India.@Hydrological Sciences Journal, 51(6), 1149-1162.@Yes$Mohapatra M., Anand S., Mishra B.K., Giles D.E. and Singh P. (2009).@Review of Fluoride Removal from Drinking Water.@Journal of Environmental Management, 91(1), 67-77.@Yes$Mody Manan, Chaudhari Prashant L. and Attar S.J. (2010).@Influence of other Contaminants on Removal of Fluoride from Ground Water by Adsorption.@National Conference on Recent Advances in Chemical Engineering. Jalgaon. 10-16.@No$Sai Sathish R., Ranjit B., Ganesh K.M., Nageswara Rao G. and Janardhana C. (2008).@A Quantitative Study on the Chemical Composition of Renal Stones and their Fluoride Content from Anantapur District, Andhra Pradesh, India.@Current Science, 94(1), 104-109.@Yes$Jolly S.S., Singh B.M., Mathur O.C. and Malhotra K.C. (1968).@An Epidemiological, Clinical and Biochemical Study of Endemic Dental and Skeletal Fluorosis in Punjab.@Br Med J, 4(5628), 427-429.@Yes$Meenakshi Garg V.K., Kavita, Renuka and Malik A. (2004).@Ground Water Quality in Some Villages in Haryana, India: Focus on Fluoride and Fluorosis.@Journal of Hazardous Material, 106(1), 85-97.@Yes$Muralidharan D., Nair A.P. and Sathyanarayana U. (2002).@Fluoride in Shallow Aquifers in Rajgarh Tehsil of Churu District Rajasthan—An Arid Environment.@Current Science, 83(6), 699-702.@Yes$Sharma B.S., Agrawal Jyoti and Gupta Anil K. (2011).@Emerging Challenge: Fluoride Contamination in Groundwater in Agra District, Uttar Pradesh.@Asian Journal of Experimental Biological Sciences, 2(1), 131-134.@Yes$Beg M.K., Srivastav S.K., Carranza E.J.M. and de Smeth J.B. (2011).@High Fluoride Incidence in Groundwater and Its Potential Health Effects in Parts of Raigarh District, Chhattisgarh, India.@Current Science, 100(5), 750-754.@Yes$Ambade B. and Rao C.M. (2012).@Assessment of Ground Water Quality with a Special Emphasis on Ground Water Contamination in Rajnandgaon District in Chhattisgarh State in Central India.@International Journal of Environmental Sciences, 3(2), 851-858.@Yes$Upadhyay M. (2012).@Depleting Ground Water Levels and Increasing Fluoride Concentration in Villages of Surajpur District, Chhattisgarh, India: Cost to Economy and Health.@IOSR Journal of Applied Chemistry, 1(5), 15-22.@Yes$Kahama R.W., Damen J.J. and Cate J.M. (1997).@Enzymatic release of sequestered cows@Analyst., 122(8), 855-858.@Yes$Gutsche B., Kleinoeder H. and Herrmann R. (1975).@Device for trace analysis for fluorine in reaction tubes by atomic-absorption spectroscopy.@Analyst, 100(1188), 192-197.@Yes$Jones P. (1992).@Development of a high-sensitivity ion chromatography method for the determination of trace fluoride in water utilizing the formation of the AlF2+ species.@Anal. Chim. Acta, 258, 123-127.@Yes$Villa A.E. (1988).@Rapid method for determining very low fluoride concentrations using an ion-selective electrode.@Analyst, 113(8), 1299-1303.@Yes$Walsh T., Worthington H.V., Glenny A.M., Appelbe P., Marinho V.C. and Shi X. (2010).@Fluoride toothpastes of different concentrations for preventing dental caries in children and adolescents.@Cochrane Database Syst Rev., 1: CD007868.@Yes$Sebastian Shibu Thomas and Siddanna Sunitha (2015).@Total and Free Fluoride Concentration in Various Brands of Toothpaste Marketed in India.@Journal of Clinical and Diagnostic Research, 9(10),  09-12.@Yes$Teki Kesavarao and Bhat Ramachandra (2012).@Composition Analysis of the Oral Care products available in Indian Market Part I: Mouthwashes.@International Journal of Advanced Research in Pharmaceutical & Biosciences, 2(3), 338-347@Yes$Gitte S.V. (2013).@Community based fluorosis survey of village Beloda, District Balod, Chhattisgarh State.@@No$Hach Co: DR 100 Colorimeter Manual. Loveland, Colorado, 1983, 3-21.@undefined@undefined@No$American Public Health Assn (1973)@American Water Works Assn, and Water Pollution Control Federation, 1985.@Standard Methodsf or the Evaluation of Water and Wastewater, 16th ed. Washington, DC; American Public Health Assn, I985, 352-61.@Yes$Manivasakam N. (1996).@Physico-chemical Examination of Water, Sewage and Industrial Effluents.@3rd Edn. Pragati Prakashan, Coimbatore.@No$Bellack E. (1972).@Methods and materials for fluoride analysis.@J AmWater Works Assoc, 64, 62-66.@Yes$Brossok Gall E., McTigue Dennis J. and Kuthy Raymond A. (1987).@The use of a colorimeter in analyzing the fluoride content of public well water.@The American Academy of Pediatric Dentistry, 9(3), 204-207.@Yes
<#LINE#>Practical synthetic approach to related substances of Rivaroxaban; an anticoagulant drug substance<#LINE#>Anil C. @Mali,Dattatray G. @Deshmukh,Vijay J. @Medhane,Vijayavitthal T. @Mathad <#LINE#>38-45<#LINE#>6.ISCA-RJCS-2017-036.pdf<#LINE#>Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India and Organic Chemistry Research Center, Department of Chemistry, K. T.H.M College, Nashik-422 002, Maharashtra, India@Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India@Organic Chemistry Research Center, Department of Chemistry, K. T.H.M College, Nashik-422 002, Maharashtra, India@Department of Process Research and Development, Megafine Pharma (P) Ltd., 201, Lakhmapur, Dindori, Nashik-422 202, Maharashtra, India<#LINE#>28/11/2016<#LINE#>5/5/2017<#LINE#>During the process development of an anticoagulant drug, Rivaroxaban (1), three related substances were detected by a gradient high performance liquid chromatography (HPLC) method. Liquid chromatography mass spectrometry (LC-MS) was performed to identify the molecular mass of these impurities. A detailed study was undertaken to characterize these impurities. Based on the spectral data (1H NMR, 13C NMR and MS), these impurities were characterized as 2-[(2S)-2,3-dihydroxypropyl]-1H-indene-1,3(2H)-dione (impurity-1), [2-({4-[(5S)-5-({[(5-chloro-2-thienyl)carbonyl]amino}methyl)-2-oxo-1,3-oxazolidin -3-yl]phenyl}amino) ethoxy]acetic acid (impurity-2) and 5-chloro-N-[(2R)-2-hydroxy-3-{[4-(3-oxomorpholin-4-yl) phenyl]amino}propyl] thiophene-2-carboxamide (impurity-3). A practical and efficient approach for the synthesis of these impurities with good yields and purities by HPLC is described in this report.  The structures of the synthesized impurities (imputiy-1, impurity-2 and impurity-3) were further confirmed by co-injecting these impurities with the standard Rivaroxaban sample containing all the three impurities. The retention times of synthesized impurities matches (co-eluted) with the retention times of the impurities present in the standard sample.<#LINE#>Susanne R., Alexander S., Jens P., Thomas L., Josef P., Karl-Heinz S., Peter R. and Elisabeth P. (2005).@Discovery of the novel antithrombotic agent 5-chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carboxamide (BAY 59-7939): an oral, direct factor Xa inhibitor.@J. Med. Chem. 48(19), 5900-5908.@Yes$Alexander S., Thomas L., Jens P., Susanne R., Elisabeth P., Karl-Heinz S. and Joseph P. (2005).@Substituted Oxazolidinones and Their Use in the Field of Blood Coagulation.@US patent 7,576,111.@No$Drug index (2017). http://www.rxlist.com/xarelto-drug.htm  Last reviewed 17th April 2017@undefined@undefined@No$Highlights of prescribing information of XARELTO, Rivaroxaban, Extended-Release tablets.  http://www.accessdata.fda.gov/drugsatfdadocs/label/2011/202439s001lbl.pdf. 2011@undefined@undefined@No$Gizawy Samia M., Bebawy Loris I., Abdelmageed Osama H., Omar Mahmoud A., Deryea Sayed M., Abdel-Megied Ahmed M. (2013).@High Performance Liquid Chromatography, TLC Densitometry, First derivative and First-derivative ratio spectrophotometry for de-termination of Rivaroxaban and its alkaline Degradates in Bulk Powder and its Tablets.@J. Chromatography Separat Techniq, 36(10), 1323-1339.@Yes$Rajan N. and Basha A.K. (2014).@A Stability-Indicating Ultra-Performance Liquid Chromatographic Method for Estimation of Related Substances and Degradants in Rivaroxaban Active Pharmaceutical Ingredient.@Journal of Pharmacy Research, 8(11), 1719-1725.@Yes$ICH harmonized tripartite guideline (2006).@Impurities in New Drug Substances.@Q3A (R2), current step, 4.@Yes$Mali A.C., Deshmukh D.G., Joshi D.R., Lad H.D., Patel P.L., Medhane V.J. and Mathad V.T. (2015).@Facile approach for the synthesis of rivaroxaban using alternate synthon: reaction, crystallization and isolation in single pot to achieve desired yield, quality and crystal form.@Sustain Chem Process, 3(1), 11.@Yes
@Research Article
<#LINE#>A comparison of the Minnesota family of density functionals for the calculation of conceptual DFT descriptors: citrus flavonoids as a test case<#LINE#>Juan @Frau,Francisco @Muñoz,Daniel @Glossman-Mitnik <#LINE#>46-58<#LINE#>7.ISCA-RJCS-2017-013.pdf<#LINE#>Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain@Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain@Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain and Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Chihuahua, Chih 31136, Mexico<#LINE#>22/3/2017<#LINE#>5/5/2017<#LINE#>This study illustrates the assessment of the Minnesota family of density functionals usefulness in calculating the properties and structure of molecular systems consisting of three citrus flavonoids molecules with potential to inhibit the nonenzymatic glycation of amino acids and proteins and considered antioxidants for avoiding the action of metallic ions, like Cu, Al and Fe. Conceptual DFT is used in calculating the chemical reactivity descriptors and active sites for nucleophilic and electrophilic attacks chosen by linking them to Fukui function indices, the condensed local hypersoftness (LHS) and the dual descriptor&#8710;f(r). The accuracy of the studied density functionals alongside their validity is checked by comparing their results in descriptors calculated using vertical energy values with the HOMO and LUMO results derived from Koopmans’ theorem approximation.<#LINE#>Parr R. and Yang W. (1989).@Density-Functional Theory of Atoms and Molecules.@Oxford University Press, New York.@No$Geerlings P., Proft De F. and Langenaeker W. (2003).@Conceptual Density Functional Theory.@Chemical Reviews, 103(5), 1793-1873.@Yes$Torrent-Sucarrat M., Blancafort L., Duran M., Luis J.M. and Solà M. (2007).@Theoretical Aspects of Chemical Reactivity.@Elsevier Science, Amsterdam, 19, 31.@Yes$Chattaraj P. (2009).@Chemical Reactivity Theory - A Density Functional View.@CRC Press. Taylor & Francis Group, Boca Raton.@Yes$Politzer P. and Murray J. (2002).@The Fundamental Nature and Role of the Electrostatic Potential in Atoms and Molecules.@Theoretical Chemistry Accounts, 108(3), 134-142.@Yes$Murray J. and Politzer P. (2011).@The Electrostatic Potential: An Overview.@WIREs Computational Molecular Science, 1(2), 153-163.@Yes$Huzinaga S., Andzelm J., Klobukowski M., Radzio-Audzelm E. (1984).@Sakai; Y.; Tatewaki, H.@Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam.@Yes$Easton R., Giesen D., Welch A., Cramer C. and Truhlar D. (1996).@The MIDI! Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges.@Theoretical Chemistry Accounts, 93(5), 281-301.@Yes$Lewars E. (2016).@Computational Chemistry - Introduction to the Theory and Ap- plications of Molecular and Quantum Mechanics.@Kluwer Academic Publishers, Dordrecht, 2003.@Yes$Young D. (2001).@Computational Chemistry - A Practical Guide for Applying Techniques to Real-World Problems.@John Wiley & Sons, New York.@Yes$Jensen F. (2007).@Introduction to Computational Chemistry.@2nd Edition, John Wiley & Sons, Chichester, England.@Yes$Cramer C. (2013).@Essentials of Computational Chemistry - Theories and Models.@2nd Edition, John Wiley & Sons, Chichester, England.@Yes$Kronik L., Stein T., Refaely-Abramson S. and Baer R. (2012).@Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals.@Journal of Chemical Theory and Computation, 8(5), 1515- 1531.@Yes$Perdew J., Parr R., Levy M. and Balduz L.J. (1982).@Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy.@Physical Review Letters, 49(23), 1691-1694.@Yes$Almbladh C.O. and Barth von U. (1985).@Exact Results for the Charge and Spin Densities, Exchange-Correlation Potentials, and Density-Functional Eigenvalues.@Physical Review B., 31(6), 3231-3244.@Yes$Perdew J., Burke K. and Ersernhof M. (1996).@Generalized Gradient Approximation Made Simple.@Physical Review Letters, 77(18), 3865.@Yes$Levy M., Perdew J.P. and Sahni V. (1984).@Exact Differential Equation for the Density and Ionization Energy of a Many-Particle System.@Physical Review A, 30(5), 2745-2748.@Yes$Savin A. (2011).@Beyond the Kohn - Sham Determinant.@Recent Advances in Density Functional Methods, World Scientific, Ch. 4, 129-153.@Yes$Leininger T., Stoll H., Werner H.-J., Savin A. (1997).@Combining Long-Range Configuration Interaction with Short-Range Density Functionals.@Chemical Physics Letters, 275(3-4), 151-160.@Yes$Savin A. and Flad H.J. (1995).@Density Functionals for the Yukawa Electron-Electron Interaction.@International Journal of Quantum Chemistry, 56(4), 327-332.@Yes$Lima I.T., Prado A.d.S., Martins J.B.L., Neto de Oliveira P.H., Ceschin A.M., Cunha da W.F. and Silva Filho da D.A. (2016).@Improving the Description of the Optical Properties of Carotenoids by Tuning the Long-Range Cor- rected Functionals.@The Journal of Physical Chemistry A, 120(27), 4944-4950.@Yes$Peverati R. and Truhlar D.G. (2014).@Quest for a Universal Density Functional: The Accuracy of Density Functionals Across a Broad Spectrum of Databases in Chemistry and Physics.@Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences, 372, 20120476.@Yes$Marín F., Frutos M., Pérez-Alvarez J., Martinez-Sánchez F. and Río J.D. (2002).@Flavonoids as Nutraceuticals: Structural Related Antioxidant Properties and Their Role on Ascorbic Acid Preservation.@in: A. Rahman (Ed.), Bioactive Natural Products, Vol. 26, Part G of Studies in Natural Products Chemistry, 26, 741-778.@Yes$Parr R. and Yang W. (1984)@Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity.@Journal of the American Chemical Society, 106(14), 4049-4050.@Yes$Janak J. (1978).@Proof that &#8706;E/&#8706;ni= &#949; in Density Functional Theory.@Physical Review B, 18(12), 7165-7168.@Yes$Zevallos J. and Toro-Labbé A. (2003).@A Theoretical Analysis of the Kohn-Sham and Hartree-Fock Orbitals and their Use in the Determination of Electronic Properties.@Journal of the Chilean Chemical Society, 48(4), 39-47.@Yes$Gázquez J., Cedillo A. and Vela A. (2007).@Electrodonating and Electroaccepting Powers.@Journal of Physical Chemistry A, 111(10), 1966-1970.@Yes$Chattaraj P., Chakraborty A. and Giri S. (2009).@Net Electrophilicity.@Journal of Physical Chemistry A, 113 (37), 10068-10074.@Yes$Ayers P. (2008).@The Dependence on and Continuity of the Energy and other Molecular Properties with respect to the Number of Electrons.@Journal of Mathematical Chemistry, 43, 285-303.@Yes$Fuentealba P., Pérez P. and Contreras R. (2000).@On the Condensed Fukui Function.@Journal of Chemical Physics, 113(7), 2544-2551.@Yes$Bulat F., Chamorro R., Fuentealba P. and Toro-Labbé A. (2004).@Condensation of Frontier Molecular Orbital Fukui Functions.@Journal of Physical Chemistry A, 108(2), 342-349.@Yes$Morell C., Grand A. and Toro-Labbé A. (2005).@New Dual Descriptor for Chemical Reactivity.@Journal of Physical Chemistry A, 109, 205-212.@Yes$Morell C., Grand A. and Toro-Labbé A. (2006).@Theoretical Support for Using the &#8710;f(r) Descriptor.@Chemical Physics Letters, 425(4), 342-346.@Yes$Cárdenas C., Rabi N., Ayers P., Morell C., Jaramillo P. and Fuentealba P. (2009).@Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential.@Journal of Physical Chemistry A, 113(30), 8660-8667.@Yes$Ayers P., Morell C., De Proft F., Geerlings P. (2007).@Understanding the Woodward-Hoffmann Rules by Using Changes in Electron Density.@Chemistry - A European Journal, 13(29), 8240-8247.@Yes$Morell C., Ayers P., Grand A., Gutiérrez-Oliva S. and Toro-Labbé A. (2008).@Rationalization of the Diels-Alder Reactions through the Use of the Dual Reactivity Descriptor &#8710;f(r).@Physical Chemistry Chemical Physics, 10(48), 7239-7246.@Yes$Morell C., Hocquet A., Grand A. and Jamart-Gregoire B. (2008).@A Conceptual DFT Study of Hydrazino Peptides: Assessment of the Nucleophilicity of the Nitrogen Atoms by Means of the Dual Descriptor &#8710;f (r).@Journal of Molecular Structure:THEOCHEM, 849, 46-51.@Yes$Pearson R. (1993).@The Principle of Maximum Hardness.@Accounts of Chemical Research, 26(5), 250-255.@Yes$Chermette H. (1999).@Chemical Reactivity Indexes in Density Functional Theory.@Journal of Computational Chemistry, 20, 129-154.@Yes$Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Mennucci B., Peters-son G.A., Nakatsuji H., Caricato M., Li X., Hratchian H.P., Izmaylov A.F., Bloino J., Zheng G., Sonnenberg J.L., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Montgomery J.A., Peralta J.E., Ogliaro F., Bearpark M., Heyd J.J., Brothers E., Kudin K.N., Staroverov V.N., Kobayashi R., Normand J., Raghavachari K., Rendell A., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Rega N., Millam J.M., Klene M., Knox J.E., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Martin R.L., Morokuma K., Zakrzewski V.G., Voth G.A., Salvador P., Dannenberg J.J., Dapprich S., Daniels A.D., Farkas O., Foresman J.B., Ortiz J.V., Cioslowski J. and Fox D.J. (2008).@Gaussian 09 Revision D.01, Gaussian Inc., Wallingford CT, 2009.@Theor. Chem. Acc, 120, 215.@Yes$Weigend F. and Ahlrichs R. (2005).@Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy.@Physical Chemistry Chemical Physics, 7(18), 3297-3305.@Yes$Weigend F. (2006).@Accurate Coulomb-fitting Basis Sets for H to Rn.@Physical Chemistry Chemical Physics, 8(9), 1057-1065.@Yes$Peverati R. and Truhlar D.G. (2011).@Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation.@The Journal of Physical Chemistry Letters, 2(21), 2810-2817.@Yes$Peverati R. and Truhlar D.G. (2012).@M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics.@The Journal of Physical Chemistry Letters, 3(1), 117-124.@Yes$Peverati R. and Truhlar D.G. (2012).@An Improved and Broadly Accurate Local Approximation to the Exchange-Correlation Density Functional: the MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics.@Physical Chemistry Chemical Physics, 14(38), 13171-13174.@Yes$Peverati R. and Truhlar D.G. (2012).@Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics.@Physical Chemistry Chemical Physics, 14(47), 16187-16191.@Yes$Peverati R. and Truhlar D.G. (2012).@Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient.@Journal of Chemical Theory and Computation, 8(7), 2310-2319.@Yes$Peverati R., Zhao Y. and Truhlar D.G. (2011).@Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance.@The Journal of Physical Chemistry Letters, 2(16), 1991-1997.@Yes$Peverati R. and Truhlar D.G. (2011).@Communication: A Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry.@The Journal of Chemical Physics, 135(19), 191102.@Yes$Marenich A., Cramer C. and Truhlar D. (2009).@Universal Solvation Model Based on Solute Electron Density and a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions.@Journal of Physical Chemistry B, 113(18), 6378-6396.@Yes$Allouche A. (2011).@Gabedit – A Graphical User Interface for Computational Chemistry Softwares.@Journal of Computational Chemistry, 32(1), 174-182.@Yes$Gorelsky S. (2011).@AOMix Program for Molecular Orbital Analysis - Version 6.5, university of Ottawa, Ottawa, Canada (2011).@@Yes$Gorelsky S. and Lever A. (2001).@Electronic Structure and Spectra of Ruthenium Di-imine Complexes by Density Functional Theory and INDO/S - Comparison of the Two Methods.@Journal of Organometallic Chemistry, 635(1-2), 187-196.@Yes$Gázquez J.L. (2009).@Chemical Reactivity Concepts in Density Functional Theory.@in: P. K. Chattaraj (Ed.), Chemical Reactivity Theory: A Density Functional View, CRC Press - Taylor & Francis Group, Boca Raton, Fl., 2009, Ch. 2, 7-21.@Yes