Publications

Book Chapters

  1. Luis R. Domingo, Jose A. Sáez, Lydia Rhyman and Ponnadurai Ramasami, “Diels Alderase Catalysing the [4+2] Cycloaddition in the Biosynthesis of Spinosyn A: Reality or Fantasy?” (Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology - Algorithms and Software Tools, Q.-N. Tran and H. R. Arabnia (Eds), Publisher: Elsevier/MK, 2015, 169-201) DOWNLOAD FOR FREE

  2. Lydia Rhyman, Mahir Tursun, Hassan H. Abdallah, Yee Siew Choong, Cemal Parlak, Prashant Kharkar and Ponnadurai Ramasami, “Theoretical Investigation of the Derivatives of Favipiravir (T-705) as Potential Drugs for Ebola Virus” (Book Chapter: Density Functional Theory, Physical Sciences Reviews, Publisher: DeGruyter, 2018)

  3. Helen P. Kavitha, Lydia Rhyman and Ponnadurai Ramasami “Molecular Structure and Vibrational Spectra of 2-(4-Bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its Selenium Analogue: Insights using HF and DFT Methods” (Book Chapter: Density Functional Theory, Physical Sciences Reviews, Publisher: DeGruyter, 2018)

  4. Aradhna Pudaruth, Lydia Rhyman and Ponnadurai Ramasami, “Determination of Partition Coefficient of Pesticides: A Short Review and Application of DFT Method" (Book Chapter: In: Vasanthy M., Sivasankar V., Sunitha T.G. (eds), Organic Pollutants: Emerging Contaminants and Associated Treatment Technologies, Publisher: Springer, 2022)

Articles

  1. Ponnadurai Ramasami, Lydia Rhyman and Naziah Jaufeerally, “An Experience in the Digital Age: A Virtual Conference on Computational Chemistry” (Chemistry International, 2014, 36, 8-9)

  2. Interviewed by Nature Outlook for a special issue on ‘Africa's Next Generation’

  3. Lydia Rhyman, Hanusha Bhakhoa, Nandini Savoo, and Ponnadurai Ramasami, “Research and Innovations in Chemical Science: Paving the Way Forward” (Chemistry International, 2021, 43, 48-51)

List of Publications

Google Scholar Citations

Number of publications = 130

2023

  1. Inemesit A. Udofia, Trust Ekama, Taofeek B. Ogunbayo, Oluwakemi A. Oloba-Whenu, Lydia Rhyman, Chukwuemeka Isanbor and Ponnadurai Ramasami, “Experimental and theoretical calculation of pKa values of substituted-2,4,6-trinitrodiphenylamines” (Journal of Molecular Liquids, 2022, 1, 120926)

2022

  1. F. U. Eze, C. Julius Ezeorah, B. C. Ogboo, O. C. Okpareke. L. Rhyman, P. Ramasami, S. N. Okafor, G. Tania, S. Atiga, T. U. Ejiyi, M. C. Ugwu, C. P. Uzoewulu, J. I. Ayogu, O. C. Ekoh and D. I. Ugwu, “Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan” (Molecules 2022, 27, 7400)

  2. Luis R. Domingo, Mar Ríos-Gutiérrez, Rishikesh Chulan, M. H. H. Mahmoud, Mohamed M. Ibrahim, Salah M. El-Bahy, Lydia Rhyman and Ponnadurai Ramasami, “Unveiling the Non-Polar [3+ 2] Cycloaddition Reactions of Cyclic Nitrones with Strained Alkylidene Cyclopropanes within a Molecular Electron Density Theory Study” (RSC Advances, 2022, 12, 25354-25363)

  3. Billy O. A. Fauzi, Mitsuru Kondo, Mohamed I Elzagheid, Lydia Rhyman and Ponnadurai Ramasami, “Functionalization of Two-Dimensional Coordination Polymer in Small Organic Matter Removal from Organic Wastewater” (Journal of Inorganic and Organometallic Polymers and Materials, 2022, 32, 3488–3495)

  4. Musa I. Bunu, Monisola I. Ikhile, Jordan T. Lembe, Michael H. K. Kengne, Martha C. D. Fotsing, Charmaine. Arderne, Lydia Rhyman, Edwin M. Mmutlane, Ponnadurai Ramasami and Derek T. Ndinteh, “Isolation, Crystal Structure and DFT Study of 2,2,6,6-Tetramethyl-4-oxo-piperidinium Nitrate Isolated from the Stembark of Vitex doniana (Lamiaceae)” (Natural Product Research, 2022, In Press)

  5. Iswaree Aubeeluck-Ragoonauth, Lydia Rhyman, Geeta D. Somaroo and Ponnadurai Ramasami, “Physicochemical Analysis of Wastewater Generated from a Coating Industry in Mauritius” (Environmental Monitoring and Assessment, 2022, 194, 1-20)

  6. Innocent Joseph, Hitler Louis, Emmanuel E. D. Okon, Tomsmith O. Unimuke, Akaninyene D. Udoikono, Thomas O. Magu, Oliver Maitera, Mohamed I. Elzagheid, Lydia Rhyman, Emmanuel I. Ekeng-ita and Ponnadurai Ramasami, “Experimental and Theoretical Study of the Dye-Sensitized Solar Cells using Hibiscus sabdariffa Plant Pigment Coupled with Polyaniline/Graphite Counter Electrode” (Pure and Applied Chemistry, 2022, 94, 901-912)

  7. Adem Korkmaz, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis, Characterization, DFT and Molecular Docking Studies of Acetone O-((2,5-Dichlorophenyl)sulfonyl) Oxime” (Physical Sciences Reviews, 2022, In Press)

  8. Jalal Z. A. Laloo, Nandini Savoo, Lydia Rhyman and Ponnadurai Ramasami, “ExcelAutomat 1.4: Generation of Supporting Information” (Pure and Applied Chemistry, 2022, 94, 819-828)

  9. Sunil L. Dhonnar, Vishnu A. Adole, Rahul. A. More, Nutan V. Sadgir, Bapu S. Jagdale, Thansing B. Pawar, Mohamed I. Elzagheid, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis, Molecular Structure, Electronic, Spectroscopic, NLO and Antimicrobial Study of N-Benzyl-2-(5-aryl)aniline Derivatives” (Journal of Molecular Structure, 2022, 1262, 133017)

  10. Nandini Savoo, Lydia Rhyman and Ponnadurai Ramasami, “Theoretical Study of a Derivative of Chlorophosphine with Aliphatic and Aromatic Grignard Reagents: SN2@P or the Novel SN2@Cl followed by SN2@C?” (RSC Advances, 2022, 12, 9130-9138)

  11. Fred S. Wanyonyi, Timothy T. Fidelis, Hitler Louis, Gershom K. Mutua, Francis Orata, Lydia Rhyman, Ponnadurai Ramasami and Anthony M. S. Pembere, “Simulation Guided Prediction of Zeolites for the Sorption of Selected Anions from Water: Machine Learning Predictors for Enhanced Loading” (Journal of Molecular Liquids, 2022, 355, 118913)

  12. Mbah B. Maraf, Adjieufack A. Idrice, Manwal A. M. Pélagie, Auguste A. A. Zintchem, Gouet Bebga, Lydia Rhyman, Mbouombouo N. Ibrahim and Ponnadurai Ramasami, “Decoding the Reaction Mechanism of the Cyclocondensation of Ethyl Acetate 2-oxo-2-(4-oxo-4H-pyrido [1.2-a] Pyrimidin-3-yl) Polyazaheterocycle and Ethylenediamine using Bond Evolution Theory” (Journal of Computational Chemistry, 2022, 43, 972-985)

  13. Reza Takjoo, Ponnadurai Ramasami, Lydia Rhyman, Mehdi Ahmadi, Hadi A. Rudbari and Giuseppe Bruno, “Structural and Theoretical Studies of Iron(III) and Copper(II) Complexes of Dianion N1,N4-bis(salicylidene)-S-alkyl-thiosemicarbazide” (Journal of Molecular Structure, 2022, 1255, 132388)

  14. Karthik Rajagopal, Saravanan Dhandayutham, Manivannan Nandhagopal, Mathivanan Narayanasamy, Mohamed I. Elzagheid, Lydia Rhymand and Ponnadurai Ramasami, “Thiazole Derivatives: Synthesis, Characterization, Biological and DFT Studies” (Journal of Molecular Structure, 2022, 1255, 132374)

  15. Cemal Parlak, Özgür Alver, Cecil N. M. Ouma, Lydia Rhyman and Ponnadurai Ramasami, “Interaction between Favipiravir and Hydroxychloroquine and their Combined Drug Assessment: In Silico Investigations” (Chemical Papers, 2022, 76, 1471-1478)

  16. Divya Bhikharee, Mohamed I. Elzagheid, Lydia Rhyman and Ponnadurai Ramasami, “Effect of Water or Ethanol on the Tautomeric Stability and Proton Transfer Reaction of all Possible Tautomers of Hydantoin: Implicit v/s Explicit Solvation” (Journal of Molecular Liquids, 2022, 347, 117942)

  17. Cemal Parlak, Özgür Alver, Cecil N. M. Ouma, Lydia Rhyman and Ponnadurai Ramasami, “Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In Silico Insights” (Drug Research, 2022, 72, 34-40)

  18. Misbaudeen Abdul-Hammed, Ibrahim Olaide Adedotun, Monsurat Olajide, Christianah Otoame Irabor, Tolulope Irapada Afolabi, Ibrahim Olajide Gbadebo, Lydia Rhyman and Ponnadurai Ramasami, “Virtual Screening, ADMET Profiling, PASS Prediction, and Bioactivity Studies of Potential Inhibitory Roles of Alkaloids, Phytosterols, and Flavonoids against COVID-19 Main Protease (Mpro)” (Natural Product Research, 2022, 36, 3110-3116)

2021

  1. Dhanashree Hallooman, Lydia Rhyman, Erdin Dalkılıç, Arif Daştan, Mohamed I Elzagheid, Luis R Domingo, Ponnadurai Ramasami, “Theoretical Studies on the Mechanism of the Formation of Cyclopentadienes and Dihydropyridazines” (ChemistrySelect, 2021, 6, 9806-9813)

  2. Thawanrat Kobkeatthawin, Suchada Chantrapromma, Thitipone Suwunwong, Lydia Rhyman, Yee Siew Choong and Ponnadurai Ramasami, “Synthesis, Molecular Docking and Tyrosinase Inhibitory Activity of the Decorated Methoxy Sulfonamide Chalcones: in vitro Inhibitory Effects and the Possible Binding Mode” (Sains Malaysiana, 2021, 50, 2601-2612)

  3. Olivier Holtomo, Lydia Rhyman, Mama Nsangou, Ponnadurai Ramasami and Ousmanou Motapon, “Reaction of •OH with CHCl=CH-CHF2 and its Atmospheric Implication for Future Environmental-Friendly Refrigerant” (Pure and Applied Chemistry, 2021, 93, 1197-1211)

  4. Cecil N. M. Ouma, Kingsley. O. Obodo, Philimon M. Modisha, Lydia Rhyman, Ponnadurai Ramasami and Dmitri Bessarabov, “Effect of Chalcogen (S, Se and Te) Surface Additives on the Dehydrogenation of a Liquid Organic Hydrogen Carrier System, Octahydroindole–Indole, on a Pt(111) Surface” (Applied Surface Science, 2021, 566, 150636)

  5. Sanam Maikoo, Irvin Noel Booysen, Bheki Xulu, Lydia Rhyman and Ponnadurai Ramasami, “Stabilization of the Ruthenium(II) and -(III) Centres by Chelating N-donor Ligands: Synthesis, Characterization, Biomolecular Affinities and Computational Studies” (Journal of Molecular Structure, 2021, 1244, 130986)

  6. Nandini Savoo, Frederick P. Malan, Lydia Rhyman and Ponnadurai Ramasami, “Molecular Insights of Metal–Metal Interactions in Transition Metal Complexes using Computational Methods” (Pure and Applied Chemistry, 2021, 93, 579-589)

  7. Yee Siew Choong, Yee Ying Lim, Jia Xin Soong, Nandini Savoo, Claudia Guida, Lydia Rhyman, Reshma Ramracheya and Ponnadurai Ramasami, “Theoretical Study of the Interactions between Peptide Tyrosine Tyrosine [PYY (1-36)], a New Modulator in Type 2 Diabetes Pathophysiology, with Receptors NPY1R and NPY4R” (Hormones, 2021, 20, 557–569)

  8. Angela Pacherille, Beza Tuga, Dhanashree Hallooman, Isaac Dos Reis, Mélodie Vermette, Bilkiss B. Issack, Lydia Rhyman, Ponnadurai Ramasami and Rajesh Sunasee, “BiCl3-Facilitated Removal of Methoxymethyl-Ether/Ester Derivatives and DFT Study of -O-C-O- Bond Cleavage” (New Journal of Chemistry, 2021, 45, 7109-7116)

2020

  1. R. Kavipriya, Helen P. Kavitha, B. Karthikeyan, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami, “2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)-[1,3,5]-triazine: Structural and Spectroscopic study using Experimental and DFT Method” (Physical Science Reviews, 2020, 6)

  2. Cemal Parlak, Berna Sümeyra Atan, Lydia Rhyman and Ponnadurai Ramasami, “Structural and Spectroscopic Properties of 3-Halogenobenzaldehydes: DFT and TDDFT Simulations” (Physical Science Reviews, 2020, In Press)

  3. Anokhaa Kheddo, Lydia Rhyman, Mohamed I. Elzagheid, Pratima Jeetah and Ponnadurai Ramasami, “Adsorption of Synthetic Dyed Wastewater using Activated Carbon from Rice Husk” (SN Applied Sciences, 2, 2020, Article number: 2170)

  4. Lydia Rhyman, Mar Ríos-Gutiérrez, Luis R. Domingo and Ponnadurai Ramasami, “Unveiling the High Reactivity of Benzyne in the Formal [3+2] Cycloaddition Reactions towards Thioamides through the Molecular Electron Density Theory” (Tetrahedron, 2020, 76, 131458)

  5. Yadhav A. Imrit, Hanusha Bhakhoa, Tetiana Sergeieva, Sergi Danés, Nandini Savoo, Mohamed I. Elzagheid, Lydia Rhyman, Diego M. Andrada and Ponnadurai Ramasami, “A Theoretical Study of the Hydrolysis Mechanism of A-234; The Suspected Novichok Agent in the Skripal Attack” (RSC Advances, 2020, 10, 27884-27893 )

  6. Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami, “A Molecular Electron Density Theory Study of the [3 + 2] Cycloaddition Reaction of 1,4-Diphosphorinium-3-olates with Methyl Acrylate and Methyl Methacrylate” (Theoretical Chemistry Account, 2020, 139, 124)

  7. R. Kavipriya, Helen P. Kavitha, Jasmine P. Vennila, Lydia Rhyman and Ponnadurai Ramasami, “Spectroscopic and DFT Studies of 2,4-Dichloro-N-phenethylbenzenesulfonamide” (Physical Sciences Reviews, 2020, 5, In Press)

  8. Emmanuel Talla, Marthe C. D. Fotsing, Musa B. Ismaila, Charlotte M. Tata, Monisola I. Ikhile, L. Rhyman, Charmaine Arderne, Nicolette Niemann, Ponnadurai Ramasami and Derek T. Ndinteh, “Density Functional Theory Studies of Hypaphorine from Erythrina mildbraedii and Erythrina addisoniae: Structural and Biological Properties” (SN Applied Sciences, 2020, 2, Article number: 428)

  9. Shëyhaane A. Emambocus, Lydia Rhyman and Ponnadurai Ramasami, “Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard” (ACS Omega, 2020, 5, 1822-1831)

  10. Nandini Savoo, Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, F. Matthias Bickelhaupt and Jordi Poater, “Activation Strain Analyses of Counterion and Solvent Effects on the Ion‐Pair SN2 Reaction of NH2- and CH3Cl” (Journal of Computational Chemistry, 2020, 41, 317-327)

  11. Guillaume Ernouf, Egor Chirkin, Lydia Rhyman, Ponnadurai Ramasami and Jean-Christophe Cintrat, “Photochemical Strain‐Release Driven Cyclobutylation of C(sp3)‐centered Radicals” (Angewandte Chemie International Edition, 2020, 132, 2640-2644) (A previous version of this manuscript has been deposited on a preprint server: https://doi.org/10.26434/chemrxiv.8323406.v1) (TOP DOWNLOADED PAPER 2018-2019)

2019

  1. Veikko Uahengo, Johannes Naimhwaka, Likius S. Daniel, Ateeq Rahman, Mohamed I. Elzagheid, Lydia Rhyman, Ponnadurai Ramasami and Ping Cai, “A Colorimetric Probe for the Real-Time Naked Eye Detection of Cyanide and Hydroxide Ions in Tap Water: Experimental and Theoretical Studies” (Analyst, 2019, 144, 6422)

  2. Zehra Edis, Samir Haj Bloukh, Hamed Abu Sara, Hanusha Bhakhoa, Lydia Rhyman and Ponnadurai Ramasami, ““Smart” Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?” (Pathogens, 2019, 8, 182)

  3. Veikko Uahengo, Ping Cai, J. Naimhwaka, Ateeq Rahman, Likius S. Daniel, Hanusha Bhakhoa, Lydia Rhyman and Ponnadurai Ramasami, “Photophysical, Electrochemical, and DFT Studies of the Novel Azacrown-bridged Dinuclear Ruthenium Dye Sensitizers for Solar Cells” (Polyhedron, 2019, 173, 114106)

  4. Irvin N. Booysen, Vuyelwa Ngwenya, Allen Mambanda, Mthokozisi Simelane, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis, Characterization, Biological and DFT studies of New 4-Substituted Phthalonitriles" (Journal of Molecular Structure, 2019, 1191, 244-252)

  5. Grace Busayo Peleyeju, Talla Emmanuel, Charlotte Mungho Tata, Marthe Carine Djuidje Fotsing, Nicolette Niemann, Lydia Rhyman, Charmaine Arderne, Derek Tantoh Ndinteh and Ponnadurai Ramasami, “Crystal Structure and Antibacterial Activity of Scandenone (warangalone) from Erythrina Plants" (Journal of Molecular Structure, 2019, 1191, 43-51)

  6. Lawrence Nnamdi Obasi, Julius Chigozie Ezeorah, Valentine Ossai, Ayogu Jude, Uchechukwu Susan Oruma, Akachukwu Ibezim, Michael Lutter, Lydia Rhyman, Klaus Jurkschat, Necmi Dege and Ponnadurai Ramasami, “Structural, Computational and in silico Studies of Schiff Bases derived from 2,3-Dihydroxybenzaldehyde and Molecular Structure of their Zwitterionic Forms" (Journal of Molecular Structure, 2019, 1188, 69-75)

  7. Hanusha Bhakhoa, Lydia Rhyman and Ponnadurai Ramasami, “Theoretical Study of the Molecular Aspect of the Suspected Novichok Agent A234 of the Skripal Poisoning" (Royal Society Open Science, 2019, 6, 181831)

  8. Susmita Mandal, Mousumi Das, Piu Das, Amalesh Samanta, Ray J. Butcher, Manan Saha, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami and Nitis C. Saha, “Synthesis, Characterization, DFT and Antimicrobial Studies of Transition Metal Ion Complexes of a New Schiff Base Ligand, 5-Methylpyrazole-3yl-N-(2́-hydroxyphenylamine)methyleneimine, (MPzOAP)" (Journal of Molecular Structure, 2019, 1178, 100-111)

  9. Minu G. Bhowon, Sabina Jhaumeer Laulloo, Eric C. Hosten, Muzammil M. Khodabaccus, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis, Spectroscopic, Biological and DFT Studies of New t-Butyl Substituted Salicylaldimines having Disulfide Moiety" (Journal of Molecular Structure, 2019, 1175, 13-23)

  10. Nagaiyan Sekar, Santosh Katariya, Lydia Rhyman, Ibrahim A. Alswaidan and Ponnadurai Ramasami, “Molecular and NLO Properties of Red Fluorescent Coumarins – DFT Computations Using Long-Range Separated and Conventional Functionals” (Journal of Fluorescence, 2019, 29, 241-253)

  11. Swabna Vivekanandam, Vasanthy Muthunarayanan, Selvakumar Muniraj, Lydia Rhyman, Ibrahim A. Alswaidan and Ponnadurai Ramasami, “Ingenious Bioorganic Adsorbents For The Removal Of Distillery Based Pigment- Melanoidin: Preparation and Adsorption Mechanism” (Journal of Macromolecular Science, Part A: Pure and Applied Chemistry, 2019, 56, 52-62) DOWNLOAD THE ARTICLE FOR FREE

  12. Jalal Z. A. Laloo, Nandini Savoo, Nassirah Laloo, Lydia Rhyman and Ponnadurai Ramasami, “ExcelAutomat 1.3: Fragment Analysis based on the Distortion/Interaction-Activation Strain Model” (Journal of Computational Chemistry, 2019, 40, 619-624) This tool should be useful to the Computational Chemistry community and ExcelAutomat is available to DOWNLOAD FOR FREE

2018

  1. Manish M. Raikwar, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “Theoretical Investigation of Difluoroboron Complex of Curcuminoid Derivatives with and without Phenyl Substituent (at Meso Position): Linear and Non‐Linear Optical Study” (Chemistry Select, 2018, 3, 11339-11349)

  2. Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Luis R. Domingo and Ponnadurai Ramasami, “DFT Exploration of [3+2] Cycloaddition Reaction of 1H-Phosphorinium-3-olate and 1-Methylphosphorinium-3-olate with Methyl Methacrylate” (RSC Advances, 2018, 8, 27406-27416)

  3. Siddheshwar D. Jadhav, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “Effect of Methoxy Group on NLOphoric Properties of Fluorescent 7-arylstyryl-2-methoxyphenylimidazo [1, 2-a] pyridine-Solvatochromic and Computational Method” (Journal of Molecular Structure, 2018, 1173, 349-365)

  4. Jalal Z. A. Laloo, Nandini Savoo, Nassirah Laloo, Lydia Rhyman and Ponnadurai Ramasami, “ExcelAutomat 1.2: Automation of Natural Bond Order Analysis and Extraction of Electronic Energies from Quantum Chemical Calculations” (Proceedings of the 6th Annual Conference on Chemistry and Chemical Engineering, 2018, 72-76) This tool should be useful to the Computational Chemistry community and ExcelAutomat is available to DOWNLOAD FOR FREE

  5. Amol G. Jadhav, Lydia Rhyman, Ibrahim A. Alswaidan, Ponnadurai Ramasami and Nagaiyan Sekar, “Spectroscopic and DFT Approach for Structure Property Relationship of Red Emitting Rhodamine analogues: A Study of Linear and Nonlinear Optical Properties” (Computational and Theoretical Chemistry, 2018, 1131, 1-12)

  6. Eseoghene H. Umukoro, Moses G. Peleyeju, Azeez O. Idris, Jane C. Ngila, Nonhlangabezo Mabuba, Lydia Rhyman, Ponnadurai Ramasami and Omotayo A. Arotiba, “Photoelectrocatalytic Application of Palladium Decorated Zinc Oxide-Expanded Graphite Electrode for the Removal of 4-Nitrophenol: Experimental and Computational Study” (RSC Advances, 2018, 8, 10255-10266)

  7. Jalal Z. A. Laloo, Lydia Rhyman, Olatz Larrañaga, Ponnadurai Ramasami, Matthias F. Bickelhaupt and Abel de Cozar, “Ion-Pair SN2 Reaction of OH− and CH3Cl: Activation Strain analyses of Counterion and Solvent Effects” (Chemistry - An Asian Journal, 2018, 13, 1138-1147)

  8. Uchechukwu S. Oruma, Pius O. Ukoha, Lydia Rhyman, Mohamed I. Elzagheid, Lawrence N. Obasi, Ponnadurai Ramasami and Klaus Jurkschat, “Synthesis, Characterization, Anti-microbial Screening and Computational Studies of a Tripodal Schiff Base containing Pyrimidine Unit” (Journal of Heterocyclic Chemistry, 2018, 55, 1119-1129)

  9. Barushka Jadoo, Irvin N. Booysen, Matthew P. Akerman, Lydia Rhyman and Ponnadurai Ramasami, “Novel Coumarin Rhenium(I) and -(V) Complexes: Formation, DFT and DNA Binding Studies” (Polyhedron, 2018, 144, 107-118)

  10. Julius C. Ezeorah, Valentine Ossai, Lawrence N. Obasi, Mohamed I.Elzagheid, Lydia Rhyman, Michael Lutter, Klaus Jurkschat, Necmi Dege and Ponnadurai Ramasami, “Synthesis, Characterization and Computational Studies of 3-{(E)-[(2-hydroxyphenyl)imino]methyl}benzene-1,2-diol and Molecular Structure of its Zwitterionic Form” (Journal of Molecular Structure, 2018, 1152, 21-28)

  11. Yogesh Gawale, Lydia Rhyman, Mohamed I. Elzagheid, Ponnadurai Ramasami and Nagaiyan Sekar, “Excited State and Non-linear Optical Properties of NIR Absorbing β-Thiophene-Fused BF2-Azadipyrromethene Dyes—Computational Investigation” (Journal of Fluorescence, 2018, 28, 243-250)

2017

  1. Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Mohamed I. Elzagheid, Luis R. Domingo and Ponnadurai Ramasami, “Understanding the Intramolecular Diels-Alder Reactions of N-Substituted N-Allyl-Furfurylamines: An MEDT Study” (ChemistrySelect, 2017, 2, 9736-9743)

  2. Hanusha Bhakhoa, Lydia Rhyman, Edmond P. Lee, Daniel K. W. Mok, Ponnadurai Ramasami and John M. Dyke, “A Study of the Group 1 Metal Tetra-aza Macrocyclic Complexes [M(Me4cyclen)(L)]+ using Electronic Structure Calculations” (Dalton Transactions, 2017, 46, 15301-15310)

  3. Adewale O. Adeloye, Malose J. Mphahlele, Abolanle S. Adekunle, Lydia Rhyman and Ponnadurai Ramasami, “Spectroscopic, Electrochemical and DFT Studies of Phosphorescent Homoleptic Cyclometalated Iridium(III) Complexes Based on Substituted 4-Fluorophenylvinyl- and 4-Methoxyphenylvinylquinolines” (Materials, 2017, 10, 61)

  4. David Fernández, Cemal Parlak, Metin Bilge, Mehmet Fatih Kaya, Mahir Tursun, Gürkan Keşan, Lydia Rhyman, Ponnadurai Ramasami and Mustafa Şenyel, “Molecular, Vibrational and Electronic Structure of 4-Bromo-2-halogenobenzaldehydes: Halogen and Solvent Effects” (Physical Sciences Reviews, 2017, 2, 58)

  5. Kevin Gooniah, Hanshika Jhurree, Dooshika Shiwpursad, Lydia Rhyman, Ibrahim A. Alswaidan, Veikko Uahengo, Radhakhrishna Somanah and Ponnadurai Ramasami, “Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance” (Zeitschrift für Naturforschung A, 2017, 72)

  6. Santosh B. Katariya, Dinesh Patil, Lydia Rhyman, Ibrahim A. Alswaidan, Ponnadurai Ramasami and Nagaiyan Sekar, “Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and Theoretical Study” (Journal of Molecular Structure, 2017, 1150, 493-506)

  7. Sadiyah U. A. Ramjauny, Ibrahim A. Alswaidan, Naziah B. Jaufeerally-Safee, Lydia Rhyman and Ponnadurai Ramasami, “Exploring the Potential Energy Surface of Novel [H, S, Se, Br] Species: A High Level First Principle Study” (Journal of Molecular Modeling, 2017, 23, 232)

  8. Lawrence N. Obasi, G. U. Kaior, A. Ibezim, Alfred E. Ochonogor, Lydia Rhyman, Veikko Uahengo, Michael Lutter, Klaus Jurkschat and Ponnadurai Ramasami, “Synthesis, Characterization, Antimicrobial Screening and in silico Studies of Schiff Bases Derived from Trans-para-methoxycinnamaldehyde” (Journal of Molecular Structure, 2017, 1149, 8-16)

  9. Dhanashree Hallooman, Hanusha Bhakhoa, Mar Ríos-Gutiérrez, Lydia Rhyman, Alexander A. Oliferenko, Alain R. Katritzky, Ibrahim A. Alswaidan, Mohamed I. Elzagheid, Luis R. Domingo and Ponnadurai Ramasami, “Copper(I)-catalysed Regioselective Synthesis of Pyrazolo[5,1-c]-1,2,4-triazoles: A DFT Mechanistic Study” (Tetrahedron, 2017, 73, 4653-4662)

  10. Jalal Z. A. Laloo, Nassirah Laloo, Lydia Rhyman and Ponnadurai Ramasami, “ExcelAutomat: A Tool for Systematic Processing of Files as Applied to Quantum Chemical Calculations” (Journal of Computer-Aided Molecular Design, 2017, 31, 667-673) This tool should be useful to the Computational Chemistry community and ExcelAutomat is available to DOWNLOAD FOR FREE

  11. Najaah Toorabally, Lydia Rhyman, Ibrahim A. Alswaidan, Cemal Parlak, Radhakhrishna Somanah and Ponnadurai Ramasami, “Structural and spectroscopic parameters of CnF2+ (n = 1-5): Insights using MP2/CBS method” (Journal of Fluorine Chemistry, 2017, 200, 96-101)

  12. Manoj M Jadhav, Ibrahim A. Alswaidan, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “TD-DFT Investigation of 2,5-Bis(2-benzothiazolyl)hydroquinone and 2,5-Bis(benzo[d]thiazol-2-yl)-4-methoxyphenol” (Journal of Solution Chemistry, 2017, 46, 1005–1023)

  13. Ibrahim A. Alswaidan, Kritish Sooknah, Lydia Rhyman, Cemal Parlak, Derek T. Ndinteh, Mohamed I. Elzagheid, Ponnadurai Ramasami, “2,4-Ditellurouracil and its 5-Fluoro Derivative: Theoretical Investigations of Structural, Energetics and ADME Parameters” (Computational Biology and Chemistry, 2017, 68, 56-63)

  14. Santosh Katariya, Lydia Rhyman, Ibrahim A. Alswaidan, Ponnadurai Ramasami and Nagaiyan Sekar, “Triphenylamine-based Fluorescence Styryl Dyes: DFT, TD-DFT and Non Linear Optical Property Study” (Journal of Fluorescence, 2017, 27, 993-1007)

  15. Malose J. Mphahlele, Marole M. Maluleka, Lydia Rhyman, Ponnadurai Ramasami and Richard M. Mampa, “Spectroscopic, DFT and XRD Studies of Hydrogen Bonds in N-unsubstituted 2-aminobenzamides” (Molecules, 2017, 22, 83)

  16. Cemal Parlak, Gürkan Keşan, Nadide Kazancı, Lydia Rhyman, Ponnadurai Ramasami, Özgür Alver and Sinan Akgöl, “Conformational and Electronic Properties of N-methacryloyl-(L)-glutamic Acid” (Physics and Chemistry of Liquids, 2017, 55, 532-540)

  17. Veikko Uahengo, Yan Zhang, Bi Xiong, Pingping Zhao, Ping Cai, Lydia Rhyman, Ponnadurai Ramasami, Kai Hu and Gongzhen Cheng, “A Fluoro-chromogenic Sensor Based on Organic Molecular Framework for Cu2+ and F- in Aqueous Soluble DMSO” (Journal of Fluorescence, 2017, 27, 191-197)

2016

  1. Hassan H. Abdallah, P. H. Yeoh, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, Yunusa Umar and Ponnadurai Ramasami, “Internal Rotation of 2-, 3- and 4- Pyridine Carboxaldehydes and their Chalcogen Analogues (S and Se) in the Gas and Solution Phases: A Theoretical Investigation” (Journal of Solution Chemistry, 2016, 45, 1195-1212)

  2. Jalal Z. A. Laloo, Lydia Rhyman, Ponnadurai Ramasami, F. Matthias Bickelhaupt and Abel de Cózar, “Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects” (Chemistry – A European Journal, 2016, 22, 4431-4439)

  3. Santosh Kataria, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “Comprehensive DFT and TD-DFT Studies on the Photophysical Properties of 5,6-Dichloro-1,3-Bis(2-Pyridylimino)-4,7-Dihydroxyisoindole: A New Class of ESIPT Fluorophore” (Journal of Fluorescence, 2016, 26, 1805-1812)

  4. Manoj M. Jadhav, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, "Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: A Comprehensive Computational Approach" (Journal of Fluorescence, 2016, 26, 1295-1307)

  5. Assia Sid, Amel Messai, Cemal Parlak, Nadide Kazancı, Dominique Luneau, Gürkan Keşan, Lydia Rhyman, Ibrahim A. Alswaidan and Ponnadurai Ramasami, “1-Formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline: Synthesis, Characterization, Antimicrobial Activity and DFT Studies” (Journal of Molecular Structure, 2016, 1121, 46-53)

  6. Lawrence N. Obasi, G. U. Kaior, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun and Ponnadurai Ramasami, “Synthesis, Characterization, Antimicrobial Screening and Computational Studies of 4-[3-(4-Methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one” (Journal of Molecular Structure, 2016, 1120, 180-186)

  7. Dhanashree Hallooman, Mar Ríos-Gutiérrez, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, Luis R. Domingo and Ponnadurai Ramasami, “[3+2] Cycloaddition Reaction of 1H-Phosphorinium-3-olate and 1-Methylphosphorinium-3-olate with Methyl Acrylate: A DFT Study” (Computational and Theoretical Chemistry, 2016, 1087, 36-47)

  8. Prashant S. Kharkar, Ponnadurai Ramasami, Yee Siew Choong, Lydia Rhyman and Sona Warrier, “Discovery of Anti-Ebola Drugs: A Computational Drug Repositioning Case Study" (RSC Advances, 2016, 6, 26329-26340)

  9. Veikko Uahengo, Bi Xiong, Ping Cai, Likius S. Daniel, Lydia Rhyman and Ponnadurai Ramasami, “Chromogenic Signaling of Water Traces by 1,8-Naphthalohydrazone-anion Complex in Organic Solvents” (Analytical Chemistry Research, 2016, 8, 1-8)

  10. Kaman Singh, Bhuwan Chandra, Lydia Rhyman and Ponnadurai Ramasami, “Effective Adsorption of Pyridine (Py) - onto Mesoporous Silica Derived from De-oiled Mustard Cake (DOMC): Experimental and Theoretical Study” (Journal of Environmental Chemical Engineering, 2016, 4, 1383-1392)

  11. Hanusha Bhakhoa, Lydia Rhyman, Ed P. F. Lee, Ponnadurai Ramasami and John M. Dyke, “Can Cyclen Bind Alkali Metal Azides? A DFT Study as a Precursor to Synthesis” (Chemistry – A European Journal, 2016, 22, 4469-4482)

  12. Reza Takjoo, Ponnadurai Ramasami, Joel T. Mague, Zohreh Hasani and Lydia Rhyman, “Dioxidomolybdenum(VI) Complexes of Allyl N'-2-Hydroxy-3-methoxybenzylidenecarbamohydrazonothioate: Synthesis, Spectral and Theoretical Investigation” (Journal of Coordination Chemistry, 2016, 69, 1100-1109)

  13. Yan Jin, Jing Zhao, Lydia Rhyman, Ponnadurai Ramasami, Yujin Shin, Kyung Min Jeong and Jeongmi Lee, “Ultrasound-assisted Chiral Derivatization of Etodolac with (1R)-(-)-Menthyl Chloroformate for the Determination of Etodolac Enantiomers” (Arabian Journal of Chemistry, 2016, 9, S1962-S1972)

  14. Sachin N. Margar, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “Fluorescent Difluoroboron-Curcumin Analogues: An Investigation of the Electronic Structures and Photophysical Properties” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2016, 152, 241-251)

  15. Doogesh Kodi Ramanah, Pooja Surajbali, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, Radhakhrishna Somanah and Ponnadurai Ramasami, “Ab initio Studies on Cyanoacetylenes of Astrochemical Interest: [Y(C≡C)CN, Y = C2H5, C3H7, C4H9, F, Cl, Br and CN]” (New Astronomy, 2016, 42, 42-48)

  16. Hughes P. Paumo, Malose J. Mphahlele, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis, Photophysical Properties and DFT Study of Novel Polycarbo-substituted Quinazolines Derived from the 2-Aryl-6-bromo-4-chloro-8-iodoquinazolines” (Tetrahedron, 2016, 72, 123-133)

2015

  1. Cemal Parlak, Mahir Tursun, Chandraju Sadolalu Chidan Kumar, Duygu Bilge, Nadide Kazanci, Lydia Rhyman and Ponnadurai Ramasami, “Halogen and Solvent Effects on the Conformational, Vibrational and Electronic Properties of 1,4-Diformylpiperazine: A Combined Experimental and DFT Study” (Journal of Theoretical and Computational Chemistry, 2015, 14)

  2. Kevin Gooniah, Hanshika Jhurree, Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, Radhakhrishna Somanah and Ponnadurai Ramasami, “Structural, Spectroscopic and Energetic Parameters of P-bearing Species having Astrophysical Importance” (Cogent Physics, 2015, 1)

  3. Malose Jack Mphahlele, Hugues Kamdem Paumo, Lydia Rhyman and Ponnadurai Ramasami, “Synthesis and Photophysical Properties of Polycarbo-Substituted Quinazolines Derived from the 2-Aryl-4-chloro-6-iodoquinazolines” (Molecules - Special Issue Heterocyclic Compounds, 2015, 20, 14656-14683)

  4. Abhinav B. Tathe, Lydia Rhyman, Ponnadurai Ramasami and Nagaiyan Sekar, “Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods” (Journal of Fluorescence, 2015, 25, 1117-1126)

  5. John M. Dyke, William Levason, Mark E. Light, David Pugh, Gillian Reid, Hanusha Bhakhoa, Ponnadurai Ramasami and Lydia Rhyman, “Aza-macrocyclic Complexes of the Group 1 cations – Synthesis, Structures and Density Functional Theory Study” (Dalton Transactions, 2015, 44, 13853-13866)

  6. Cemal Parlak, Münevver Gökce, Mahir Tursun, Lydia Rhyman and Ponnadurai Ramasami, “Conformational, Vibrational and Electronic Properties of CH3(CH2)3CX2NH2 (X = H, F, Cl or Br): Halogen and Solvent Effects” (Journal of Theoretical and Computational Chemistry, 2015, 14)

  7. Kansu Gör, Mahir Tursun, Gürkan Keşan, Güneş S. Kürkçüoğlu, Lydia Rhyman, Cemal Parlak, Ponnadurai Ramasami, Okan Z. Yeşilel and Orhan Büyükgüngör, “Novel Cyanide-bridged Heterometallic Two-Dimensional Complex of 3-Methylpyridazine: Synthesis, Crystallographical, Vibrational, Thermal and DFT Studies” (Journal of Inorganic and Organometallic Polymers and Materials, 2015, 25, 1205-1217)

  8. Xandri Schoultz, Thomas I. A. Gerber, Eric Hosten, Richard Betz, Lydia Rhyman and Ponnadurai Ramasami, “The Reaction of [ReIIICl3(t-BuNC)(PPh3)2] with Aniline Derivatives: Isolation of Imido-Re(V) Complexes and a Re(III) Complex Containing Iminobenzoquinonate as Ligand” (Polyhedron, 2015, 96, 6-15)

  9. Cemal Parlak, Ponnadurai Ramasami, Chandraju Sadolalu Chidan Kumar, Mahir Tursun, Ching Kheng Quah, Lydia Rhyman, Metin Bilge, Hoong-Kun Fun and Siddegowda Chandraju, “(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” (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 149, 385-395)

  10. Pooja Surajbali, Doogesh Kodi Ramanah, Lydia Rhyman, Radhakhrishna Somanah and Ponnadurai Ramasami, “Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest” (Origins of Life and Evolution of Biospheres, 2015, 45, 455-468)

  11. Umesh Wardhe, Lydia Rhyman, Nagaiyan Sekar and Ponnadurai Ramasami, “DFT Studies of the Photophyscial Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives” (Journal of Fluorescence, 2015, 25, 685-694)

  12. Mahir Tursun, Chandraju Sadolalu Chidan Kumar, Metin Bilge, Lydia Rhyman, Hoong-Kun Fun, Cemal Parlak, Ponnadurai Ramasami, Siddegowda Chandraju and Ching Kheng Quah, “Crystal Structure, Vibrational Spectra and DFT Simulations of 2-Fluoro-4-bromobenzaldehyde” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2015, 146, 342-349)

  13. Martin J. D. Champion, John M. Dyke, William Levason, Mark E. Light, David Pugh, Hanusha Bhakhoa, Lydia Rhyman, Ponnadurai Ramasami and Gillian Reid, “Sodium-Thioether Macrocyclic Chemistry – Remarkable Homoleptic Octathia Coordination to Na+” (Inorganic Chemistry, 2015, 54, 2497-2499)

  14. Chandraju Sadolalu Chidan Kumar, Cemal Parlak, Mahir Tursun, Hoong Kun Fun, Lydia Rhyman, Ponnadurai Ramasami, Ibrahim A. Alswaidan, Gürkan Keşan, Siddegowda Chandraju and Ching Kheng Quah, “3-Iodobenzaldehyde: Combined XRD, FT-IR, Raman and DFT Studies” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2015, 145, 90-97)

  15. Cemal Parlak, Ponnadurai Ramasami, Mahir Tursun, Lydia Rhyman, Mehmet Fatih Kaya, Necip Atar, Özgür Alver and Mustafa Şenyel, “4-Mercaptophenylboronic acid: Conformation, FT-IR, Raman, OH Stretching and Theoretical Studies” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2015, 144, 131-138)

  16. Lydia Rhyman, Ibrahim A. Alswaidan, Hoong-Kun Fun, John A. Joule and Ponnadurai Ramasami, “Theoretical Insight into the Effect of Fluorine Substituents on the Rearrangement Step in Fischer Indolisations” (Special Issue of Tetrahedron: Memorial for Professor Katritzky, 2015, 71, 7199-7203)

  17. Mahir Tursun, Lydia Rhyman, Cemal Parlak, Ponnadurai Ramasami and Mustafa Şenyel, “Conformation and NH Stretching of 1,1-Dihalogeno-hepta-1-amines [CH3(CH2)5CX2NH2; X = F, Cl or Br]: Halogen and Solvent Effects” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2015, 139, 171-178)

2014

  1. Chandraju Sadolalu Chidan Kumar, Hoong Kun Fun, Cemal Parlak, Lydia Rhyman, Ponnadurai Ramasami, Mahir Tursun, Siddegowda Chandraju and Ching Kheng Quah, “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” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2014, 132, 174-182)

  2. Reza Takjoo, Ponnadurai Ramasami, Alireza Hashemzadeh, Lydia Rhyman, Hadi Amiri Rudbari and Giuseppe Bruno, “An Integrated Experimental and Theoretical Investigation of the Structural and Spectroscopic of two Novel Nickel(II) Isothiosemicarbazone Complexes” (Journal of Coordination Chemistry, 2014, 67, 1392-1404)

  3. Cemal Parlak, Chandraju Sadolalu Chidan Kumar, Hoong-Kun Fun, Gürkan Keşan, Lydia Rhyman, Ponnadurai Ramasami, Siddegowda Chandraju, Ching Kheng Quah, “4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IT and Raman) and DFT Studies” (Journal of Fluorine Chemistry, 2014, 163, 7-15)

2013

  1. Lydia Rhyman, Ponnadurai Ramasami, John A. Joule and Luis R. Domingo, "A DFT 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" (Computational and Theoretical Chemistry, 2013, 1025, 58-66)

  2. Kim C. Potgieter, Thomas I. A. Gerber, Richard Betz, Lydia Rhyman and Ponnadurai Ramasami, “Isolation and Theoretical Investigation of tris(bidentate) Complexes of Rhenium(III) from the cis-[ReO2]+ core and Benzenethiol Derivatives” (Polyhedron, 2013, 59, 91-100) (HIGHLY CITED RESEARCH, DECEMBER 2016)

  3. Luis R. Domingo, Jose A. Sáez, John A. Joule, Lydia Rhyman and Ponnadurai Ramasami, “A DFT Study of the [3+2] versus [4+2] Cycloaddition Reactions of 1,5,6-Trimethylpyrazinium-3-olate with Methyl Methacrylate” (Journal of Organic Chemistry, 2013, 78, 1621-1629)

  4. Lydia Rhyman, Luis R. Domingo, Jose A. Sáez, John A. Joule and Ponnadurai Ramasami, “DFT and ELF Analysis of the Lewis Acid Catalyzed Reaction between Methyl Glyoxylate Oxime and Cyclopentadiene: 1,3-Dipolar Cycloaddition versus Hetero-Diels-Alder Reaction” (RSC Advances, 2013, 3, 447-457)

2012

  1. Lydia Rhyman, Nerina Armata, Ponnadurai Ramasami and John M. Dyke, “A Study of the Atmospherically Important Reactions between Dimethyl Selenide (DMSe) and X2 (X = Cl, Br and I) with ab initio Calculations” (Journal of Physical Chemistry A, 2012, 116, 5595-5603)

  2. Lydia Rhyman, Hassan H. Abdallah, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule and Ponnadurai Ramasami, “Regio- and Stereoselectivity of the 1,3-Dipolar Cycloaddition of Substituted Pyridinium-3-olates and Pyrazinium-3-olates with Methyl Methacrylate: A Density Functional Theory Exploration” (Current Organic Chemistry, 2012, 16, 1711-1722)

  3. Reza Takjoo, Roberto Centore, Lydia Rhyman and Ponnadurai Ramasami, “Nickel (II) and Copper (II) Complexes of Allyl 2-(thiophen-2-ylmethylene)hydrazine-carbodithioate: Synthesis, X-ray Crystal Structures and Theoretical Study” (Journal of Coordination Chemistry, 2012, 65, 1569-1579)

  4. Sonya Beccaceci, Nerina Armata, Steven J. Ogden, John M. Dyke, Lydia Rhyman and Ponnadurai Ramasami, “A Study of the Atmospherically Important Reactions of Dimethyl Sulfide with I2 and ICl using Infrared Matrix Isolation Spectroscopy and Electronic Structure Calculations” (Physical Chemistry Chemical Physics, 2012, 14, 2399-2407)

  5. Lydia Rhyman, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule and Ponnadurai Ramasami, “Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene” (Heterocycles, 2012, 84, 719-735 – Invited paper)

2011

  1. Lydia Rhyman, Hassan H. Abdallah, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule and Ponnadurai Ramasami, “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” (Tetrahedron, 2011, 67, 8383-8391)

  2. Lydia Rhyman and Ponnadurai Ramasami, “Molecular Structures and Vibrational Spectra of Roesky’s Ketone, its Isomers and their Novel Sulfur and Selenium Analogues: An Insight using Density Functional Theory” (Pakistan Journal of Chemistry, 2011, 1, 48-59 – Invited paper)

  3. Lydia Rhyman, Hassan H. Abdallah and Ponnadurai Ramasami, “Quantum Mechanical Study of the Syn-Anti Isomerisation of 2-Tellurophenecarboaldehyde: Vive La Différence” (Spectrochimica Acta, Part A: Molecular and Bimolecular Spectroscopy, 2011, 78, 258-263)

2010

  1. Lydia Rhyman, Hassan H. Abdallah, Sabina Jhaumeer-Laulloo, Luis R. Domingo, John A. Joule and Ponnadurai Ramasami, “The 1,3-Dipolar Cycloaddition of 1H-pyridinium-3-olate and 1-Methylpyridinium-3-olate with Methyl Acrylate: A Density Functional Theory Study” (Tetrahedron, 2010, 66, 9187-9193)

  2. Lydia Rhyman, Hassan H. Abdallah and Ponnadurai Ramasami, “Quantum Mechanical Study of the Structure and Spectroscopic Characterisation of the Novel Trisilylsilylcyanide and Trigermylgermylcyanide in the Gas Phase” (Polyhedron, 2010, 29, 1168-1174)

  3. Lydia Rhyman, Hassan H. Abdallah and Ponnadurai Ramasami, “Theoretical Study of the Structural, Spectroscopic and Energetic Properties of Difluoro(germylthio)phosphine and Difluoro(germylseleno)phosphine in the Gas Phase” (Polyhedron, 2010, 29, 220-225)