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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

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

3

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

4

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

5

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

6

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

7

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

8

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

9

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

10

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

11

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

12

1,3-Dipolar cycloaddition of 1H-pyrazinium-3-olate and N1- and C-methyl substituted pyrazinium-3-olates 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:

2011

Langue:

english

Fichier:

PDF, 921 KB

english, 2011

13

Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene

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

Journal:

Année:

2012

Langue:

english

Fichier:

PDF, 889 KB

english, 2012

14

A DFT Study of the [3 + 2] versus [4 + 2] Cycloaddition Reactions of 1,5,6-Trimethylpyrazinium-3-olate with Methyl Methacrylate

Domingo, Luis R., Sáez, Jose A., Joule, John A., Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Organic Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2013

15

A Study of the Atmospherically Important Reactions between Dimethyl Selenide (DMSe) and Molecular Halogens (X 2 = Cl 2 , Br 2 , and I 2 ) with ab initio Calculations

Rhyman, Lydia, Armata, Nerina, Ramasami, Ponnadurai, Dyke, John M.

Journal:

Journal of Physical Chemistry A

Année:

2012

Langue:

english

Fichier:

PDF, 2.80 MB

english, 2012

16

A density functional theory study of the regio- and stereoselectivity of the 1,3-dipolar cycloaddition of C-methyl substituted pyrazinium-3-olates with methyl acrylate and methyl methacrylate

Rhyman, Lydia, Ramasami, Ponnadurai, Joule, John A., Domingo, Luis R.

Journal:

Computational and Theoretical Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 1.50 MB

english, 2013

17

4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies

Parlak, Cemal, Kumar, Chandraju Sadolalu Chidan, Fun, Hoong Kun, Keşan, Gürkan, Rhyman, Lydia, Ramasami, Ponnadurai, Chandraju, Siddegowda, Quah, Ching Kheng

Journal:

Journal of Fluorine Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 2.12 MB

english, 2014

18

Synthesis, molecular structure, FT-IR, Raman, XRD and theoretical investigations of (2E)-1-(5-chlorothiophen-2-yl)-3-(naphthalen-2-yl)prop-2-en-1-one

Chidan Kumar, Chandraju Sadolalu, Fun, Hoong Kun, Parlak, Cemal, Rhyman, Lydia, Ramasami, Ponnadurai, Tursun, Mahir, Chandraju, Siddegowda, Quah, Ching Kheng

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2014

Langue:

english

Fichier:

PDF, 954 KB

english, 2014

19

Theoretical studies on cycloaddition reactions

Rhyman, Lydia, Ramasami, Ponnadurai, Domingo, Luis R

Journal:

Journal of Cheminformatics

Année:

2014

Langue:

english

Fichier:

PDF, 72 KB

english, 2014

20

An integrated experimental and theoretical investigation of the structural and spectroscopic properties of two nickel(II) isothiosemicarbazone complexes

Takjoo, Reza, Ramasami, Ponnadurai, Hashemzadeh, Alireza, Rhyman, Lydia, Rudbari, Hadi Amiri, Bruno, Giuseppe

Journal:

Journal of Coordination Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 462 KB

english, 2014

21

A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations

Beccaceci, Sonya, Armata, Nerina, Ogden, J. Steven, Dyke, John M., Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2012

22

Nickel(II) and copper(II) complexes of allyl 2-(thiophen-2-ylmethylene)hydrazinecarbodithioate: synthesis, X-ray crystal structures, and theoretical study

Takjoo, Reza, Centore, Roberto, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Coordination Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 667 KB

english, 2012

23

Conformation and NH stretching of 1,1-dihalogenoheptan-1-amines [CH3(CH2)5CX2NH2; X=F, Cl or Br]: Halogen and solvent effects

Tursun, Mahir, Rhyman, Lydia, Parlak, Cemal, Ramasami, Ponnadurai, Şenyel, Mustafa

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 2.13 MB

english, 2015

24

3-Iodobenzaldehyde: XRD, FT-IR, Raman and DFT studies

Kumar, Chandraju Sadolalu Chidan, Parlak, Cemal, Tursun, Mahir, Fun, Hoong-Kun, Rhyman, Lydia, Ramasami, Ponnadurai, Alswaidan, Ibrahim A., Keşan, Gürkan, Chandraju, Siddegowda, Quah, Ching Kheng

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 624 KB

english, 2015

25

4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH stretching and theoretical studies

Parlak, Cemal, Ramasami, Ponnadurai, Tursun, Mahir, Rhyman, Lydia, Kaya, Mehmet Fatih, Atar, Necip, Alver, Özgür, Şenyel, Mustafa

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2015

26

Crystal structure, vibrational spectra and DFT simulations of 2-fluoro-4-bromobenzaldehyde

Tursun, Mahir, Chidan Kumar, Chandraju Sadolalu, Bilge, Metin, Rhyman, Lydia, Fun, Hoong Kun, Parlak, Cemal, Ramasami, Ponnadurai, Chandraju, Siddegowda, Quah, Ching Kheng

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2015

27

DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives

Warde, Umesh, Rhyman, Lydia, Ramasami, Ponnadurai, Sekar, Nagaiyan

Journal:

Journal of Fluorescence

Année:

2015

Langue:

english

Fichier:

PDF, 630 KB

english, 2015

28

(2E)-1-(5-Chlorothiophen-2-yl)-3-{4-[(E)-2-phenylethenyl]phenyl}prop-2-en-1-one: Synthesis, XRD, FT-IR, Raman and DFT studies

Parlak, Cemal, Ramasami, Ponnadurai, Chidan Kumar, Chandraju Sadolalu, Tursun, Mahir, Quah, Ching Kheng, Rhyman, Lydia, Bilge, Metin, Fun, Hoong-Kun, Chandraju, Siddegowda

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2015

Langue:

english

Fichier:

PDF, 4.53 MB

english, 2015

29

Novel Cyanide-Bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies

Gör, Kansu, Tursun, Mahir, Keşan, Gürkan, Kürkçüoğlu, Güneş Süheyla, Rhyman, Lydia, Parlak, Cemal, Ramasami, Ponnadurai, Yeşilel, Okan Zafer, Büyükgüngör, Orhan

Journal:

Journal of Inorganic and Organometallic Polymers and Materials

Année:

2015

Langue:

english

Fichier:

PDF, 1.83 MB

english, 2015

30

Theoretical insight into the effect of fluorine substituents on the rearrangement step in Fischer indolisations

Rhyman, Lydia, Alswaidan, Ibrahim A., Fun, Hoong-Kun, Joule, John A., Ramasami, Ponnadurai

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 889 KB

english, 2015

31

Sodium Thioether Macrocyclic Chemistry: Remarkable Homoleptic Octathia Coordination to Na +

Champion, Martin J. D., Dyke, John M., Levason, William, Light, Mark E., Pugh, David, Bhakhoa, Hanusha, Rhyman, Lydia, Ramasami, Ponnadurai, Reid, Gillian

Journal:

Inorganic Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 852 KB

english, 2015

32

Fluorescent difluoroboron-curcumin analogs: An investigation of the electronic structures and photophysical properties

Margar, Sachin N., Rhyman, Lydia, Ramasami, Ponnadurai, Sekar, Nagaiyan

Journal:

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy

Année:

2016

Langue:

english

Fichier:

PDF, 1.67 MB

english, 2016

33

Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods

Tathe, Abhinav B., Rhyman, Lydia, Ramasami, Ponnadurai, Sekar, Nagaiyan

Journal:

Journal of Fluorescence

Année:

2015

Langue:

english

Fichier:

PDF, 1.61 MB

english, 2015

34

Structural, spectroscopic and energetic parameters of P-bearing species having astrophysical importance

Gooniah, Kevin, Jhurree, Hanshika, Rhyman, Lydia, Alswaidan, Ibrahim A., Fun, Hoong-Kun, Somanah, Radhakhrishna, Ramasami, Ponnadurai, Bautista, Manuel

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 603 KB

english, 2015

35

Synthesis, photophysical properties and DFT study of novel polycarbo-substituted quinazolines derived from the 2-aryl-6-bromo-4-chloro-8-iodoquinazolines

Paumo, Hugues K., Mphahlele, Malose J., Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2015

36

Halogen and solvent effects on the conformational, vibrational and electronic properties of 1,4-diformylpiperazine: A combined experimental and DFT study

Parlak, Cemal, Tursun, Mahir, Chidan Kumar, Chandraju Sadolalu, Bilge, Duygu, Kazanci, Nadide, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 2.46 MB

english, 2015

37

Dioxidomolybdenum(VI) complexes of allyl N ’-2-hydroxy-3-methoxybenzylidenecarbamohydrazonothioate: Synthesis, spectral and theoretical investigations

Takjoo, Reza, Ramasami, Ponnadurai, Mague, Joel T., Hasani, Zohreh, Rhyman, Lydia

Journal:

Journal of Coordination Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 691 KB

english, 2016

38

Ultrasound-assisted chiral derivatization of etodolac with (1R)-(−)-menthyl chloroformate for the determination of etodolac enantiomers

Jin, Yan, Zhao, Jing, Rhyman, Lydia, Ramasami, Ponnadurai, Shin, Yujin, Jeong, Kyung Min, Lee, Jeongmi

Journal:

Arabian Journal of Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 897 KB

english, 2015

39

Corrigendum

Gooniah, Kevin, Jhurree, Hanshika, Rhyman, Lydia, Alswaidan, Ibrahim A., Fun, Hoong-Kun, Somanah, Radhakhrishna, Ramasami, Ponnadurai

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 314 KB

english, 2015

40

Chromogenic signaling of water traces by 1,8-naphthalohydrazone-anion complex in organic solvents

Uahengo, Veikko, Xiong, Bi, Cai, Ping, Daniel, Likius S., Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Analytical Chemistry Research

Année:

2016

Langue:

english

Fichier:

PDF, 1.59 MB

english, 2016

41

Inside Back Cover: Ion-Pair S N 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects (Chem. Eur. J. 13/2016)

Laloo, Jalal Z. A., Rhyman, Lydia, Ramasami, Ponnadurai, Bickelhaupt, F. Matthias, de Cózar, Abel

Journal:

Chemistry - A European Journal

Année:

2016

Fichier:

PDF, 1.31 MB

2016

42

Discovery of anti-Ebola drugs: a computational drug repositioning case study

Kharkar, Prashant S., Ramasami, Ponnadurai, Choong, Yee Siew, Rhyman, Lydia, Warrier, Sona

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1002 KB

english, 2016

43

): Halogen and solvent effects

Parlak, Cemal, Gökce, Münevver, Tursun, Mahir, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Theoretical and Computational Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2015

44

[3+2] Cycloaddition Reaction of 1H-Phosphorinium-3-olate and 1-Methylphosphorinium-3-olate with Methyl Acrylate: A DFT Study

Hallooman, Dhanashree, Ríos-Gutiérrez, Mar, Rhyman, Lydia, Alswaidan, Ibrahim A., Fun, Hoong-Kun, Domingo, Luis R., Ramasami, Ponnadurai

Journal:

Computational and Theoretical Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 1.78 MB

english, 2016

45

Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach

Jadhav, Manoj M., Rhyman, Lydia, Ramasami, Ponnadurai, Sekar, Nagaiyan

Journal:

Journal of Fluorescence

Année:

2016

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2016

46

1-Formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline: Synthesis, characterization, antimicrobial activity and DFT studies

Sid, Assia, Messai, Amel, Parlak, Cemal, Kazancı, Nadide, Luneau, Dominique, Keşan, Gürkan, Rhyman, Lydia, Alswaidan, Ibrahim A., Ramasami, Ponnadurai

Journal:

Journal of Molecular Structure

Année:

2016

Langue:

english

Fichier:

PDF, 1.08 MB

english, 2016

47

Effective adsorption of pyridine (Py)—onto mesoporous silica derived from de-oiled mustard cake (DOMC): Experimental and theoretical study

Singh, Kaman, Chandra, Bhuwan, Rhyman, Lydia, Ramasami, Ponnadurai

Journal:

Journal of Environmental Chemical Engineering

Année:

2016

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2016

48

Regio- and Stereoselectivity of the 1,3-Dipolar Cycloaddition of Pyridinium-3-olates and Pyrazinium-3-olates with Methyl Methacrylate: A Density Functional Theory Exploration

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

Journal:

Current Organic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2012

49

Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis

Bhakhoa, Hanusha, Rhyman, Lydia, Lee, Edmond P. F., Ramasami, Ponnadurai, Dyke, John M.

Journal:

Chemistry - A European Journal

Année:

2016

Langue:

english

Fichier:

PDF, 5.82 MB

english, 2016

50

Ion-Pair S N 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

Laloo, Jalal Z. A., Rhyman, Lydia, Ramasami, Ponnadurai, Bickelhaupt, F. Matthias, de Cózar, Abel

Journal:

Chemistry - A European Journal

Année:

2016

Langue:

english

Fichier:

PDF, 4.86 MB

english, 2016