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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

Year:

2019

Language:

english

File:

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

Year:

2016

Language:

english

File:

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

Year:

2010

Language:

english

File:

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

Year:

2009

Language:

english

File:

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

Year:

2019

Language:

english

File:

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:

Year:

2007

Language:

english

File:

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

Year:

2010

Language:

english

File:

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

Year:

2014

Language:

english

File:

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

Year:

2014

Language:

english

File:

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

Year:

2015

Language:

english

File:

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

Year:

2015

Language:

english

File:

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

Year:

2016

Language:

english

File:

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

Year:

2016

Language:

english

File:

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

Year:

2017

Language:

english

File:

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

Year:

2018

Language:

english

File:

PDF, 393 KB

english, 2018

16

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

Year:

2018

Language:

english

File:

PDF, 640 KB

english, 2018

17

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

Year:

2018

Language:

english

File:

PDF, 720 KB

english, 2018

18

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

Year:

2018

Language:

english

File:

PDF, 520 KB

english, 2018

19

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

Year:

2018

Language:

english

File:

PDF, 379 KB

english, 2018

20

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

Year:

2018

Language:

english

File:

PDF, 263 KB

english, 2018

21

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

Year:

2018

Language:

english

File:

PDF, 228 KB

english, 2018

22

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

Year:

2018

Language:

english

File:

PDF, 291 KB

english, 2018

23

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

Ramasami, Ponnadurai

Year:

2017

Language:

english

File:

PDF, 500 KB

english, 2017

24

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

Year:

2018

Language:

english

File:

PDF, 4.23 MB

english, 2018

25

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:

Year:

2017

Language:

english

File:

PDF, 5.74 MB

english, 2017

26

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

Year:

2018

Language:

english

File:

PDF, 2.53 MB

english, 2018

27

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

Year:

2019

Language:

english

File:

PDF, 1.55 MB

english, 2019

28

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

Year:

2019

Language:

english

File:

PDF, 3.67 MB

english, 2019

29

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

Ramasami, Ponnadurai

Year:

2018

File:

PDF, 348 KB

2018

30

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:

Year:

2020

File:

PDF, 1.07 MB

2020

31

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

Ponnadurai Ramasami

Journal:

Heteroatom Chemistry

Year:

2009

Language:

english

File:

PDF, 204 KB

english, 2009

32

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

Year:

2005

Language:

english

File:

PDF, 487 KB

english, 2005

33

On the molecular and electronic structure of GaO4

Edet F. Archibong, Ponnadurai Ramasami

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 220 KB

english, 2011

34

Structures and electron detachment energies of and

Neelum Seeburrun, Edet F. Archibong, Ponnadurai Ramasami

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 220 KB

english, 2008

35

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

Year:

2009

Language:

english

File:

PDF, 189 KB

english, 2009

36

Geometric and electronic structure of AlO4 and

Edet F. Archibong, Neelum Seeburrun, Ponnadurai Ramasami

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 192 KB

english, 2009

37

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

Year:

2007

Language:

english

File:

PDF, 108 KB

english, 2007

38

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:

Year:

2010

Language:

english

File:

PDF, 406 KB

english, 2010

39

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

Year:

2006

Language:

english

File:

PDF, 97 KB

english, 2006

40

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

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

41

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

Year:

2009

Language:

english

File:

PDF, 186 KB

english, 2009

42

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

Year:

2010

Language:

english

File:

PDF, 391 KB

english, 2010

43

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

Year:

2012

Language:

english

File:

PDF, 638 KB

english, 2012

44

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

Year:

2007

Language:

english

File:

PDF, 331 KB

english, 2007

45

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

Year:

2011

Language:

english

File:

PDF, 945 KB

english, 2011

46

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

Year:

2007

Language:

english

File:

PDF, 169 KB

english, 2007

47

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

Year:

2006

Language:

english

File:

PDF, 191 KB

english, 2006

48

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

Year:

2009

Language:

english

File:

PDF, 202 KB

english, 2009

49

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

Year:

2012

Language:

english

File:

PDF, 1012 KB

english, 2012

50

Telluroformaldehyde and its derivatives: structures, ionization potentials, electron affinities and singlet–triplet gaps of the X2CTe and XYCTe (X,Y

Naziah B. Jaufeerally, Hassan H. Abdallah, Ponnadurai Ramasami, Henry F. Schaefer III

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 1.40 MB

english, 2012

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