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1

Theoretical study of the molecular aspect of the suspected novichok agent A234 of the Skripal poisoning

Bhakhoa, Hanusha, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Royal Society Open Science

Année:

2019

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2019

2

Crystallizing Ideas – The Role of Chemistry || Forensic Analysis of Black, Blue, Red, and Green Ballpoint Pen Inks

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2016

Langue:

english

Fichier:

PDF, 347 KB

english, 2016

3

Germylenes: Structures, Electron Affinities, and Singlet−Triplet Gaps of the Conventional XGeCY 3 (X = H, F, Cl, Br, and I; Y = F and Cl) Species and the Unexpected Cyclic XGeCY 3 (Y = Br and I) Systems

Bundhun, Ashwini, Abdallah, Hassan H., Ramasami, Ponnadurai, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Année:

2010

Langue:

english

Fichier:

PDF, 7.85 MB

english, 2010

4

Chemistry Education in the ICT Age || Using New Technologies in Teaching Chemistry

Gupta-Bhowon, Minu, Jhaumeer-Laulloo, Sabina, Li Kam Wah, Henri, Ramasami, Ponnadurai

Année:

2009

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2009

5

Synthesis, spectroscopic, biological and DFT studies of new t -butyl substituted salicylaldimines having disulfide moiety

Bhowon, Minu G., Jhaumeer Laulloo, Sabina, Hosten, Eric C., Khodabaccus, Muzammil M., Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Molecular Structure

Année:

2019

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2019

6

Chemical and near-infrared determination of moisture, fat and protein in tuna fishes

Khalil Khodabux, Maria Sophia S. L’Omelette, Sabina Jhaumeer-Laulloo, Ponnadurai Ramasami, Philippe Rondeau

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 326 KB

english, 2007

7

First principle study of the trans and gauche rotamers of 1,2dihalogenodisilanes (XSiH2SiH2X; X=F, Cl, Br and I) in vacuum

Ponnadurai Ramasami

Journal:

Procedia Computer Science

Année:

2010

Langue:

english

Fichier:

PDF, 281 KB

english, 2010

8

Chemistry: The Key to our Sustainable Future || Immunomodulatory Activity of Phenolic Fraction from Piper Borbonense and Cassytha Filiformis Growing in Comoros Islands

Gupta Bhowon, Minu, Jhaumeer-Laulloo, Sabina, Li Kam Wah, Henri, Ramasami, Ponnadurai

Année:

2014

Langue:

english

Fichier:

PDF, 211 KB

english, 2014

9

Structural, energetic and vibrational properties of some van der Waals complexes of CO 2 , OCS and OCSe

Ramasami, Ponnadurai, Ford, Thomas A.

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 269 KB

english, 2014

10

NIR-Emitting Boradiazaindacene Fluorophores -TD-DFT Studies on Electronic Structure and Photophysical Properties

Thorat, Kishor G., Bhakhoa, Hanusha, Ramasami, Ponnadurai, Sekar, Nagaiyan

Journal:

Journal of Fluorescence

Année:

2015

Langue:

english

Fichier:

PDF, 2.37 MB

english, 2015

11

Aza-macrocyclic complexes of the Group 1 cations – synthesis, structures and density functional theory study

Dyke, John, Levason, William, Light, Mark E., Pugh, David, Reid, Gillian, Bhakhoa, Hanusha, Ramasami, Ponnadurai, Rhyman, Lydia

Journal:

Dalton Transactions

Année:

2015

Langue:

english

Fichier:

PDF, 4.20 MB

english, 2015

12

Crystallizing Ideas – The Role of Chemistry || Inverse Virtual Screening in Drug Repositioning: Detailed Investigation and Case Studies

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2016

Langue:

english

Fichier:

PDF, 410 KB

english, 2016

13

Crystallizing Ideas – The Role of Chemistry || Physicochemical and Microbiological Studies of Soils in Amaravathi River Bed Area, Karur District, Tamil Nadu, India

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2016

Langue:

english

Fichier:

PDF, 444 KB

english, 2016

14

Structural and spectroscopic parameters of C n F 2 + (n = 1–5): Insights using MP2/CBS method

Toorabally, Najaah, Rhyman, Lydia, Alswaidan, Ibrahim A., Parlak, Cemal, Elzagheid, Mohamed I., Uahengo, Veikko, Somanah, Radhakrishna, Ramasami, Ponnadurai

Journal:

Journal of Fluorine Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 735 KB

english, 2017

15

Emerging Trends in Chemical Sciences || Speciation Analysis of Inorganic Sb, Se and Te in Environmental Samples Using Modified TiO2@MWCNTs Nanocomposite Packed Microcolumn prior to Hydride Generation-Inductively Coupled Plasma Optical Emission Spectrometry (HG-ICP-OES)

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 393 KB

english, 2018

16

Emerging Trends in Chemical Sciences || Chemical Composition and Antioxidant Activity of Tagetes minuta L. in Eastern Cape, South Africa

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 165 KB

english, 2018

17

Emerging Trends in Chemical Sciences || 2-Amino-5-Bromo-3-Iodoacetophenone and 2-Amino-5-Bromo-3-Iodobenzamide as Synthons for Novel Polycarbo-Substituted Indoles and Their Annulated Derivatives

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 640 KB

english, 2018

18

Emerging Trends in Chemical Sciences || Recent Applications of Laccase Modified Membranes in the Removal of Bisphenol A and Other Organic Pollutants

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 720 KB

english, 2018

19

Emerging Trends in Chemical Sciences || Removal of Fluoride from Ground Water by Adsorption Using Industrial Solid Waste (Fly Ash)

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 520 KB

english, 2018

20

Emerging Trends in Chemical Sciences || Beneficiation of Niobium and Tantalum from Tantalite Ore Using Physical and Chemical Processes

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 379 KB

english, 2018

21

Emerging Trends in Chemical Sciences || Investigation of Heavy Metal Hazards Status and Their Potential Health Risks in Vegetables Irrigated with Treated Wastewater in Oodi Gardens

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 263 KB

english, 2018

22

Emerging Trends in Chemical Sciences || Therapeutics in Neurodegenerative Disorders: Emerging Compounds of Interest

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 228 KB

english, 2018

23

Emerging Trends in Chemical Sciences || Antidiabetic Potential of Erythrina abyssinica via Protein Tyrosine Phosphate 1B Inhibitory Activity

Ramasami, Ponnadurai, Gupta Bhowon, Minu, Jhaumeer Laulloo, Sabina, Li Kam Wah, Henri

Année:

2018

Langue:

english

Fichier:

PDF, 291 KB

english, 2018

24

Computational Sciences || 3. Theoretical study of the electronic states of newly detected dications. Case of MgS2+ AND SiN2+

Ramasami, Ponnadurai

Année:

2017

Langue:

english

Fichier:

PDF, 500 KB

english, 2017

25

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

Journal:

Physical Sciences Reviews

Année:

2018

Langue:

english

Fichier:

PDF, 4.23 MB

english, 2018

26

Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines

Adeloye, Adewale, Mphahlele, Malose, Adekunle, Abolanle, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 5.74 MB

english, 2017

27

Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals

Sekar, Nagaiyan, Katariya, Santosh, Rhyman, Lydia, Alswaidan, Ibrahim A., Ramasami, Ponnadurai

Journal:

Journal of Fluorescence

Année:

2018

Langue:

english

Fichier:

PDF, 2.53 MB

english, 2018

28

Ingenious bioorganic adsorbents for the removal of distillery based pigment-melanoidin: preparation and adsorption mechanism

Vivekanandam, Swabna, Muthunarayanan, Vasanthy, Muniraj, Selvakumar, Rhyman, Lydia, Alswaidan, Ibrahim A., Ramasami, Ponnadurai

Journal:

Journal of Macromolecular Science Part A

Année:

2019

Langue:

english

Fichier:

PDF, 1.55 MB

english, 2019

29

Synthesis, characterization, biological and DFT studies of new 4-substituted phthalonitriles

Booysen, Irvin Noel, Ngwenya, Vuyelwa, Mambanda, Allen, Simelane, Mthokozisi, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Molecular Structure

Année:

2019

Langue:

english

Fichier:

PDF, 3.67 MB

english, 2019

30

Density Functional Theory (Advances in Applications) || 2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

Ramasami, Ponnadurai

Année:

2018

Fichier:

PDF, 348 KB

2018

31

A theoretical study of the hydrolysis mechanism of A-234; the suspected novichok agent in the Skripal attack

Imrit, Yadhav A., Bhakhoa, Hanusha, Sergeieva, Tetiana, DanÃ©s, Sergi, Savoo, Nandini, Elzagheid, Mohamed I., Rhyman, Lydia, Andrada, Diego M., Ramasami, Ponnadurai

Journal:

Année:

2020

Fichier:

PDF, 1.07 MB

2020

32

Structures and vibrational spectroscopic parameters of selenoxopropanedinitrile and selenoxosilanedicarbonitrile: Theoretical study based on density functional theory method

Ponnadurai Ramasami

Journal:

Heteroatom Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 204 KB

english, 2009

33

The alkylethynyl radicals, CCCnH2n + 1 (n = 1−4), and their anions

Raj K. Sreeruttun, Ponnadurai Ramasami, Ge Yan, Chaitanya S. Wannere, Paul v. R. Schleyer, Henry F. Schaefer

Journal:

International Journal of Mass Spectrometry

Année:

2005

Langue:

english

Fichier:

PDF, 487 KB

english, 2005

34

On the molecular and electronic structure of GaO4

Edet F. Archibong, Ponnadurai Ramasami

Journal:

Computational and Theoretical Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 220 KB

english, 2011

35

Structures and electron detachment energies of and

Neelum Seeburrun, Edet F. Archibong, Ponnadurai Ramasami

Journal:

Chemical Physics Letters

Année:

2008

Langue:

english

Fichier:

PDF, 220 KB

english, 2008

36

Electronic structures of Al4As, Ga4As and their anions

Neelum Seeburrun, Pravesh Gohee, Hassan H. Abdallah, Linda Kanime, Edet F. Archibong, Ponnadurai Ramasami

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 189 KB

english, 2009

37

Geometric and electronic structure of AlO4 and

Edet F. Archibong, Neelum Seeburrun, Ponnadurai Ramasami

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 192 KB

english, 2009

38

Gas phase study of the trans and gauche rotamers of 1,2-dicyanoethane, novel 1,2-dicyanodisilane and cyano(cyanomethyl)silane by ab initio and density functional methods

Ponnadurai Ramasami

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2007

Langue:

english

Fichier:

PDF, 108 KB

english, 2007

39

The 1,3-dipolar cycloaddition of 1H-pyridinium-3-olate and 1-methylpyridinium-3-olate with methyl acrylate: a density functional theory study

Lydia Rhyman, Hassan H. Abdallah, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule, Ponnadurai Ramasami

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 406 KB

english, 2010

40

A theoretical gas phase study of the molecular structures and vibrational spectra of novel penta-1,4-diyne-3-thioketone and penta-1,4-diyne-3-selenoketone

Ponnadurai Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2006

Langue:

english

Fichier:

PDF, 97 KB

english, 2006

41

Novel 1,5-difluoropenta-1,4-diyn-3-one, its sulfur and selenium analogues: MP2 and DFT gas phase study of their molecular structures and vibrational spectra

Ponnadurai Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2006

Langue:

english

Fichier:

PDF, 202 KB

english, 2006

42

Theoretical study of 2-selenophenecarboaldehyde in the gas and solution phases: Rotational barrier, energy difference and thermodynamic parameters

Ponnadurai Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2009

Langue:

english

Fichier:

PDF, 186 KB

english, 2009

43

An ab initio molecular orbital study of the complexes formed between silicon tetrafluoride and some Lewis bases

Ponnadurai Ramasami, Thomas A. Ford

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2010

Langue:

english

Fichier:

PDF, 391 KB

english, 2010

44

Ga2Te3and Ga3Te2clusters: understanding their structures, vibrational and energetic features using DFT andab initiomethods

Neelum Seeburrun, Melissa M. J. Soopramanien, Hassan H. Abdallah, Edet F. Archibong, Ponnadurai Ramasami

Journal:

Journal of Materials Science

Année:

2012

Langue:

english

Fichier:

PDF, 638 KB

english, 2012

45

Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Iodoethane and Solvent Effects

Ponnadurai Ramasami

Journal:

Journal of Solution Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 331 KB

english, 2007

46

Theoretical Study of the Gauche and Trans Conformers of SiH2X–CH2X, SiH2F–CH2Y and SiH2Y–CH2F (X

Benazir Bhonoah, Anusha Ghoorun, Hassan H. Abdallah, Ponnadurai Ramasami

Journal:

Journal of Solution Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 945 KB

english, 2011

47

Performance of theoretical methods and basis sets on the molecular structure, atomisation and ionisation energies, electron affinity, and vibrational spectrum of silylene

Farheen Shenaz Kinoo, Ponnadurai Ramasami

Journal:

Silicon Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 169 KB

english, 2007

48

Partial molar volumes and adiabatic compressibilities at infinite dilution of aminocarboxylic acids and glycylglycine in water and aqueous solutions of sodium sulphate at (288.15, 298.15 and 308.15) K

Ponnadurai Ramasami, Rita Kakkar

Journal:

The Journal of Chemical Thermodynamics

Année:

2006

Langue:

english

Fichier:

PDF, 191 KB

english, 2006

49

Rotational barrier, energy difference and thermodynamic parameters of 2-furoylfluoride, its sulfur and selenium analogues in the gas and solution phases: A theoretical study

Hassan H. Abdallah, Ponnadurai Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2009

Langue:

english

Fichier:

PDF, 202 KB

english, 2009

50

Exploring new species on the [H, S, Se, Cl] potential energy surface

Willian Hermoso, Naziah B. Jaufeerally, Ponnadurai Ramasami, Fernando R. Ornellas

Journal:

International Journal of Quantum Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1012 KB

english, 2012