List of Publications-Nov 2024
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| 279 |
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A.-L. E. Manicum, A. Direm, H. Athmani, F. Hakkar, C. Parlak, H. G. Visser, M. Schutte-Smith, P. Ramasami “Triple Inhibition of SARS-CoV-2 by Rhenium(I) Acetylacetonato Tricarbonyl Phosphine Complexes: Structural Features, DFT Calculations, HS Analysis and In Silico Molecular Docking Study” (ChemistrySelect, 2024, In Press)
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| 278 |
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S. Daoui, C. Parlak, Ş. Direkel, P. Ramasami, H. A. Abuelizz, A. Oulmidi, N. Benchat, K. Karrouchi “Synthesis, Spectroscopic Characterization, Antibacterial Activity, Reactivity Parameters, and Molecular Docking Studies of Some Pyridazine Derivatives” (ChemistrySelect, 2024, In Press)
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| 277 |
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T. O. Daniel, L. Rhyman and P. Ramasami “Exploring the Efficiency of C343 Coumarin Dye-Sensitized Solar Cells Using Substituents” (The Journal of Physical Chemistry A, 128, 2024, 7795-7803)
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| 276 |
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P Ramasami and J. S. Murray “Radial Behavior of Electrostatic Potentials of Atoms and Ions Revisited: Isotropy and Anisotropy” (ChemPhysChem, 2024, e202400450)
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| 275 |
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M. B. Maraf, B. Y. G Mountessou, T. F. H. Merlin, P. Ariane, J. N. N. Fekoua, T. B. J. Yves, T. T. D. Raoul, A. A. A. Zintchem, G. Bebga, N. I. Mbouombouo, P. Ramasami“ Heliyon, 10, 2024, e29650
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| 274 |
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P Ramasami and J. S. Murray “Anisotropies in Electronic Densities and Electrostatic Potentials of Halonium Ions: focus on Chlorine, Bromine and Iodine” (Journal of Molecular Modeling, 30, 2024)
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| 273 |
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D. M. Makanyane, S. Maikoo, F. R. Van Heerden, L. Rhyman, P. Ramasami, L. P. Mabuza, P. Ngubane, A. Khathi, A. Mambanda, I. N Booysen “Bovine Serum Albumin uptake and Polypeptide Disaggregation studies of Hypoglycemic Ruthenium (II) uracil Schiff-base Complexes” (Journal of Inorganic Biochemistry, 255, 2024, 112541)
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| 272 |
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V. Ngwenya, P. N. Nelson, L. Rhyman, P. Ramasami, I. N. Booysen, A. Mambanda “Electrocatalytic Performance of a Nickel(II) phthalocyanine-carbon Nanotube Composite towards the Detection of Hg2+ ions” (Journal of Applied Electrochemistry, 54, 2024, 1607-1625)
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| 271 |
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L. Rhyman, E. P. F. Lee, P. Ramasami and J. M. Dyke “The Atmospherically Relevant Reaction DMS + Cl Studied in the Absence and Presence of Water using Electronic Structure Methods” (Physical Chemistry Chemical Physics, 2023, 25, 4780-4793)
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| 270 |
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D. Bhikharee, L. Rhyman and P. Ramasami “Computational Study of the Interaction of the Psychoactive Amphetamine with 1,2-Indanedione and 1,8-Diazafluoren-9-one as Fingerprinting Reagents” (RSC Advances, 2023, 13, 4077-4088)
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| 269 |
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P. Ramasami and T. Ford “An Ab initio Study of the Structural, Vibrational and Electronic Properties of some Tetrel-bonded Complexes of Methane and Tetrafluoromethane (Computational and Theoretical Chemistry, 2023, 114021)
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| 268 |
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I. Joseph, H. Louis, E. E. D. Okon, T. O. Unimuke, A. D. Udoikono, T. O. Magu, O. Maitera, M. I. Elzagheid, L. Rhyman, E. I. Ekeng-ita, P. 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, 2023, 94 , 901-912)
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| 267 |
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C. Parlak , Ö. Alver, Ö. Bağlayan and P. Ramasami “Theoretical Insights of the Drug-drug Interaction between Favipiravir and Ibuprofen: A DFT, QTAIM and Drug-likeness Investigation” (Journal of Biomolecular Structure and Dynamics, 2022, In Press)
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| 266 |
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B. O. A. Fauzi, M. Kondo, M. I. Elzagheid, L. Rhyman and P. 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)
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| 265 |
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I. A. Udofia, T. B. Ogunbayo, O. A. Oloba-Whenu, L. Rhyman, C. Isanbor and P. Ramasami “Experimental and Theoretical Calculation of pKa values of Substituted-2,4,6-Trinitrodiphenylamines” (Journal of Molecular Liquids, 2022, 120926)
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| 264 |
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M. I. Bunu, M. I. Ikhile, J. L. Tonga, M. H. K. Kamdem, M. C. Djuidje Fotsing, C. Arderne, L. Rhyman, E. M. Mmutlane, P. Ramasami, and D. 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)
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| 263 |
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L. R. Domingo, M. Ríos-Gutiérrez, R. Chulan, M. H. H. Mahmoud, M. M Ibrahim, S. M El-Bahy, L. Rhyman, P. Ramasami “Unveiling the Mon-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)
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| 262 |
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P. Ramasami and T. Ford “Structural, Vibrational and Electronic Properties of some Tetrel-bonded Complexes of the Fluorinated Methanes Methyl fluoride, Difluoromethane and Fluoroform: An ab initio Study (Journal of Molecular Modelling, 2022, 1220, 114021)
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| 261 |
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I. Aubeeluck-Ragoonauth, L. Rhyman, G. D. Somaroo and P. Ramasami “Physicochemical Analysis of Wastewater Generated from a Coating Industry in Mauritius” ( Environmental Monitoring and Assessment, 2022, 194, 676)
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| 260 |
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D. I. Ugwu, F. U. Eze, C. J. Ezeorah, L. Rhyman, P. Ramasami, G. Tania, C. C. Eze, C. P. Uzoewulu, B. C. Ogboo and O. C. Okpareke “Structure and Computational Studies of New Sulfonamide Compound: {(4-nitrophenyl)sulfonyl}tryptophan” (Molecules, 2022, 7400)
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| 259 |
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S. L. Dhonnar, V. A. Adole, R. A. More, N. V. Sadgir, B. S. Jagdale, T. B. Pawar, M. I. Elzagheid, L. Rhyman, P. 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)
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| 258 |
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M. B. Maraf, A. A. Idrice, M. A. M. Pélagie, A. Abouem A. Zintchem, G. Bebga, L. Rhyman, M. Ndassa Ibrahim, P. Ramasami “Decoding the Reaction Mechanism of the Cyclocondensation of Ethyl acetate2-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)
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| 257 |
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P. Mensah, T. Osobamiro and P Ramasami “Simultaneous Remediation of Polycyclic Aromatic Hydrocarbon and Heavy Metals in Wastewater with Zerovalent Iron-Titanium Oxide Nanoparticles (ZVI-TiO2) (Physical Science Reviews, 2022)
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| 256 |
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A. Korkmaz , L. Rhyman and P. Ramasami “Synthesis, Characterization, DFT and Molecular Docking Study of Propan-2-one O-((2,5-dichlorophenyl)sulfonyl) oxime” (Physical Science Reviews, 2022)
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| 255 |
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N. Savoo, L. Rhyman and P. 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)
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RSC Advances HOT Article Collection
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| 254 |
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F. S. Wanyonyi, T. T. Fidelis, H. Louis, G. K. Mutua, F. Orata, L. Rhyman, P. Ramasami, A. 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).
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| 253 |
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J. Z. A. Laloo, N. Savoo, L. Rhyman and P. Ramasami “ExcelAutomat 1.4: generation of supporting information” (Pure and Applied Chemistry, 2022, 94, 819-828)
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| 252 |
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C. Parlak, Ö. Alver, C. N. M. Ouma, L. Rhyman and P. Ramasami “Can the Antivirals Remdesivir and Favipiravir Work Better Jointly? In silico Insights” (Drug Research, 2022, 72, 34-40)
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| 251 |
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R.Takjoo, P. Ramasami, L. Rhyman, M. Ahmadi, H. A. Rudbari, G. 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)
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| 250 |
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K. Rajagopal, S. Dhandayutham, M. Nandhagopal, M. Narayanasamy, M. I. Elzagheid, L. Rhyman, P. Ramasami “Thiazole Derivatives: Synthesis, Characterization, Biological and DFT Studies” (Journal of Molecular Structure, 2022, 1255, 132374)
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| 249 |
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A. Pudaruth, L. Rhyman and P Ramasami “Determination of Partition Coefficient of Pesticides: A Short Review and Application of DFT Method” (Emerging Contaminants and Associated Treatment Technologies, Springer, 2022, Book published)
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| 248 |
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D Bhikharee, MI Elzagheid, L Rhyman and P 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, 117942)
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| 247 |
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I. K. Nti, A. Adekoya, O. Nyarko-Boateng and P. Ramasami "Empirical Assessment of COVID-19 Infections and Information Diffusion: A Data Science Approach" (International Journal of Medical Engineering and Informatics, 2022)
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| 246 |
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C. Parlak, Ö. Alver, C. N. M. Ouma, L. Rhyman and P. Ramasami "Interaction between Favipiravir and Hydroxychloroquine and their Combined Drug Assessment: In silico Investigations” (Chemical Papers, 2022, 76, 1471-1478)
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| 245 |
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M. M. Thwala, A. Afantitis, A. G. Papadiamantis, A. Tsoumanis, G. Melagraki, L. N. Dlamini, C. N. M. Ouma, P. Ramasami, R. Harris, T. Puzyn, N. Sanabria, I. Lynch, M. Gulumian “Using the Isalos Platform to Develop a (Q)SAR model that Predicts Metal Oxide Toxicity Utilizing Facet-based Electronic, Image Analysis-Based, and Periodic Table Derived Properties as Descriptors” (Structural Chemistry, 2021, 33, 527-538)
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| 244 |
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P. Ramasami “A Conversation on the Quartic Equation of the Secular Determinant of Methylenecyclopropene” (Physical Science Reviews, 2021)
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| 243 |
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O. Holtomo, L. Rhyman, M. Nsangou, P. Ramasami and O. 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)
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| 242 |
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C. N. M. Ouma, K. O. Obodo, P. M. Modisha, L. Rhyman, P.Ramasami, D. 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 (1 1 1) Surface” (Applied Surface Science, 2021, 566, 150636)
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| 241 |
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S. Maikoo, I. N. Booysen, B. Xulu, L. Rhyman and P. 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)
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| 240 |
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M. Abdul-Hammed, I. Olaide Adedotun, M. Olajide, C. O. Irabor, T. I. Afolabi, I. O. Gbadebo, L. Rhyman and P. 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, 2021, In Press)
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| 239 |
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N. Savoo, F. 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)
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| 238 |
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T. Kobkeatthawin, S. Chantrapromma, L. Rhyman, Y. S. Choong, P. Ramasami, and H.-K. Fun “Tyrosinase Inhibitory Activity of the Decorated Methoxy Sulfonamide Chalcones: In Vitro Inhibitory Effects and Molecular Docking to Explore the Possible Binding Mode” (Sains Malaysiana, 2021, 50, 2603-2614)
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L. Rhyman, H. Bhakhoa, N. Savoo and P. Ramasami “Research and Innovations in Chemical Science: Paving the Way Forward” (Chemistry International, 2021, 43, 48-54)
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| 237 |
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A. Pacherille, B. Tuga, D. Hallooman, I. D. Reisa, M. Vermettec, B. B. Issack, L. Rhyman, P. 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)
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| 236 |
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Y. Umar, C. Parlak, S. K. M. Haque, S. P. Appu, O. Ashwaq, P. Ramasami “A Comparative DFT Study of Tetracyanoquinodimethane and its Difluoro and Tetrafluoro Analogs” (Journal of Indian Chemical Society, 2021, Accepted as invited contribution, 98, 100032)
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| 235 |
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D. Hallooman, L. Rhyman, E. Dalkılıç, A. Daştan, M. I. Elzagheid, L. R. Domingo and P. Ramasami “Theoretical Studies on the Mechanism of the Formation of Cyclopentadienes and Dihydropyridazines” (ChemistrySelect, 2021, 37, 9806-9813)
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| 234 |
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Ö. Alver, C. Parlak and P Ramasami “Effect of Predefined Scaling Factors on the Identification of Vibrational Wavenumber and Total Energy Distribution Values Calculated with Scaled Quantum Mechanics” G P Globalize Research Journal of Chemistry, 2021, 4, 1-8)
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| 233 |
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Y. S. Choong, Y. Y. Lim, J. X. Soong, N. Savoo, C. Guida, L. Rhyman, R. Ramracheya, P. Ramasami “Theoretical Study of the Interactions between Peptide Tyrosine [PYY (1-36)], a newly Identified Modulator in type 2 Diabetes Pathophysiology, with Receptors NPY1R and NPY4R” (Hormones – International Journal of Endocrinology and Metabolism, 2021, 20, 557-569)
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| 232 |
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A. Kheddo, L. Rhyman, M. I. Elzagheid, P. Jeetah and P. Ramasami “Adsorption of Synthetic Dyed Waste Water using Activated Carbon from Rice Husk” (SN Applied Sciences, 2020, 2, 1-14)
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| 231 |
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Y. A. Imrit, H. Bhakhoa, T. Sergeieva, S. Danés, N. Savoo, M. I. Elzagheid, L. Rhyman, D. M. Andrada and P. 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)
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| 230 |
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L. Rhyman, M. Ríos-Gutiérrez, L. R. Domingo and P. 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)
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| 229 |
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N. C. Okey, N. L. Obasi, P. M. Ejikeme, D. T. Ndinteh, P. Ramasami, E. M. Sherif, E. D. Akpan and E. E. Ebenso “Evaluation of some Amino Benzoic acid and 4-Aminoantipyrine derived Schiff Bases as Corrosion Inhibitors for mild Steel in Acidic Medium: Synthesis, Experimental and Computational Studies” (Journal of Molecular Liquids, 2020, 315, 113773)
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| 228 |
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D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, L. R. Domingo and P. 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 Accounts, 2020, 139, 1-15)
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| 227 |
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T. Ford and P. Ramasami “An Ab initio Study of some Hydrogen-bonded Complexes of Chloroform and Bromoform: Red-shifted or Blue-shifted Hydrogen Bonds? (Theoretical Chemistry Accounts, 2020, 139, 1-11)
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| 226 |
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C. Parlak and P. Ramasami “Theoretical and Experimental Study of the Infrared Spectral Data of 2-Bromo-4-chlorobenzaldehyde” (SN Applied Sciences, 2020, 2, 1-9)
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| 225 |
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C. Parlak, B. S. Atan, M. Tursur, L. Rhyman and P. Ramasami “Structural and Spectroscopic Properties of 3-Halogenobenzaldehydes: DFT and TDDFT Simulations” (Physical Science Reviews, 2020, In Press)
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| 224 |
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R. Kavipriya, H. P. Kavitha, J. P. Vennila, L. Rhyman and P. Ramasami “Spectroscopic and DFT studies of 2,4-Dichloro-N-phenethylbenzenesulfonamide” (Physical Science Reviews, 2020, In Press)
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| 223 |
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E. Talla, M. C. D. Fotsing, M. B. Ismaila, C. M. Tata, M. I. Ikhile, L. Rhyman, C. Arderne, N. Niemann, P. Ramasami and D. T. Ndinteh “Density Functional Theory Studies of Hypaphorine from Erythrina mildbraedii and Erythrina addisoniae: Structural and Biological properties (SN Applied Sciences, 2020, 2, 1-12)
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| 222 |
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A. Khadri, R. Bouchene, S. Bouacida, A. Sid, I. A Alswaidan and P. Ramasami “Synthesis, Structural, Thermal, Hirshfeld surface and DFT Studies on a new Hybrid Compound: Bis [4-(Dimethylamino) Pyridinium] Tetrachloridomanganate (II) (Journal of Coordination Chemistry, 2020, 73, 609-621)
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| 221 |
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S. Emambocus, L. Rhyman and P. Ramasami “Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard” (ACS Omega,, 2020, 5, 1822-1831)
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| 220 |
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N. Savoo, J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, and J. 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)
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| 219 |
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A. W. Salman, R. A. Haque, M. M. Kadhim, F. P. Malan, P. Ramasami “Novel Triazine-functionalized Tetra-imidazolium Hexafluorophosphate Salt: Synthesis, Crystal structure and DFT Study (Journal of Molecular Structure, 2019, 1198, 126902)
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| 218 |
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Z. Edis, S. H. Bloukh, H. A. Sara, H. Bhakhoa, L. Rhyman, P. Ramasami ““Smart” Triiodide Compounds: Does Halogen Bonding Influence Antimicrobial Activities?” (Pathogens, 2019, 8, 182)
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The paper raised interest.
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| 217 |
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G. Ernouf, E. Chirkin, L. Rhyman, P. Ramasami and Jean-Christophe Cintrat “Photochemical Strain‐Release Driven Cyclobutylation of C (sp3)‐centered Radicals” (Angewandte Chemie, 2020, 132, 2640-2644)
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This was a top downloaded paper for 2018-2019.
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| 216 |
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R. Djefafli, D. Lerari, P. Ramasami, K. Bachari “Metronidazole Drug Delivery: Theoretical Investigation of the Intercalation in the Interlayer Clay” (Clay Research, 2019, 38, 1-11)
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| 215 |
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Ö. Alver, C. Parlak, Y. Umar nand P. Ramasami “DFT/QTAIM Analysis of Favipiravir Adsorption on Pristine and Silicon Doped C20 Fullerenes” (Main Group Metal Chemistry, 2019, 42, 143-149)
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| 214 |
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V. Uahengo, J. Naimhwaka, D. Likius, A. Rahman, M. I. Elzagheid, L. Rhyman, P. Ramasami and P. Cai “A Colorimetric Probe for Real-Time Naked-Eye Detection of Cyanide and Hydroxide Ions in Tap Water: Experimental and Theoretical Studies” (Analyst, 2019, 144, 6422-6431)
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| 213 |
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I. A. Udofia, T. B. Ogunbayo, O. A. Oloba-Whenu, C. Isanbor and P. Ramasami “Investigation of the Reactivity Indices for the Formation of Substituted Dinitroanilines and Correlations to their Dockings on α-Tubulin of Plasmodium falciparum” (Journal of Molecular Modeling, 2019, 25, 342)
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| 212 |
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V. Uahengo, P. Cai, J. Naimhwaka, A. Rahman, L. S Daniel, H. Bhakhoa, L. Rhyman and P. Ramasami “Photophysical, Electrochemical, and DFT Studies of the Novel Azacrown-bridged Dinuclear Ruthenium Dye Sensitizers for Solar Cells” (Polyhedron, 2019, 173, 114106)
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| 211 |
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M. F. Kaya, Ö. Alver, C. Parlak and P. Ramasami “Theoretical Insight of Alpha Amino acid Phenylalanine Adsorption on Pristine and Decorated Fullerenes” (Main Group Metal Chemistry) (2019, 42, 135-142)
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| 210 |
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R. Kavipriya, H. P. Kavitha, B. Karthikeyan, J. P. Vennila, L. Rhyman and P. Ramasami “2,4-Dimorpholino-4-yl-6-(4-nitrophenoxy)-[1,3,5]-triazine: Structural and Spectroscopic Study using Experimental and DFT Method” (Physical Science Review, 2019, In Press)
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| 209 |
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S. R. Kuchekar, H. R. Aher, S. D. Bhumkar and P. Ramasami “Solvent Extraction Separation and Spectrophotometric Determination of Ruthenium(III) with p- Methylphenyl thiourea: Sequential Separation of Ruthenium, Osmium and Iron” (Separation Science and Technology, 2019, In Press)
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| 208 |
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E. Özkan, M. Bilge, D. Bilge, Ö. Alver, C. Parlak, M. Şenyel, P. Ramasami “Sensor Application of Doped C60 Fullerenes in Detection of 1-(3-Trifluoromethylphenyl)piperazine as an Alternative to Ecstasy” (Main Group Metal Chemistry, 2019, 42, 23-27)
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| 207 |
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I. N. Booysen, V. Ngwenya, A. Mambanda, M. Simelane, L. Rhyman and P. Ramasami “Synthesis, Characterization, Biological and DFT studies of New 4-Substituted Phthalonitriles” (Journal of Molecular Structure, 2019, 1191, 244-252)
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| 206 |
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G. B. Peleyeju, T. E. Charlotte, M. T. Marthe, C. D. Fotsinga, N. Niemann, L Rhyman, C. A. D. T. Ndinteh and P. Ramasami “Crystal Structure and Antibacterial Activity of Scandenone (Warangalone) from Erythrina Plants” (Journal of Molecular Structure, 2019, 1191, 43-51)
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| 205 |
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L. N. Obasi, J. C. Ezeorah, V. Ossai, A. Jude, U. S. Oruma, A. Ibezim, M. Lutter, L. Rhyman, K. Jurkschat, N. Dege and P. 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)
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| 204 |
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Y. Umar, P. Jarabek and P Ramasami “Experimental FTIR and Theoretical Investigation of the Molecular Structure and Vibrational Spectra of Acetanilide using DFT and Dispersion Correction to DFT” (Journal of Theoretical and Computational Chemistry, 2019, 18, 1950009)
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| 203 |
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J. Z. A. Laloo, N. Savoo, N. Laloo, L. Rhyman and P. Ramasami “ExcelAutomat 1.3: Fragment Analysis based on the Distortion/Interaction-Activation Strain Model” (Journal of Computational Chemistry, 2019, 40, 619-624)
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| 202 |
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S. Mandal, M. Das, P. Das, A. Samanta, R. J Butcher, M. Saha, I. A. Alswaidan, L. Rhyman, P. Ramasami, N. C. Saha “Synthesis, Characterization, DFT and Antimicrobial Studies of Transition Metal Ion Complexes of a New Schiff Base Ligand, 5-Methylpyrazole-3yl-N-(2-hydroxyphenylamine)methyleneimine, (MPzOAP)” (Journal of Molecular Structure, 2019, 1178, 100-111)
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| 201 |
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M. G. Bhowon, S. Jhaumeer Laulloo, E. C. Hosten, M. M. Khodabaccus, L. Rhyman and P. Ramasami “Synthesis, Spectroscopic, Biological and DFT Studies of New t-Butyl Substituted Salicylaldimines having Disulfide Moiety" (Journal of Molecular Structure, 2019, 1175, 13-23)\
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| 200 |
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H Bhakhoa, L. Rhyman and P. Ramasami “Theoretical Study of the Molecular Aspect of the Suspected Novichok Agent A234 of the Skripal Poisoning” (Royal Society Open Science, 2019, 6, 181831)
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| 199 |
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N. Sekar, S. Katariya, L. Rhyman, I. 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)
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| 198 |
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T Ford and P Ramasami “Structural, Energetic and Vibrational Properties of the Homodimers of the Silyl, Germyl and Stannyl Halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I)” (Journal of Molecular Modeling, 2019, 25, 44
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| 197 |
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E Özkan, M Bilge, D Bilge, Ö Alver, C Parlak, M Şenyel and P Ramasami “Sensor Application of Doped C60 Fullerenes in Detection of 1-(3-Trifluoromethylphenyl)piperazine as an Alternative to Ecstasy” (Main Group Metal Chemistry, 2019, 42, 23-27 )
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| 196 |
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H. H. Abdallah, H. M. Ishmael, H. Y. Abdullah, Y. Umar, P. Ramasami “Theoretical Study of the Syn and Anti-conformers of 2,2`-Bifuran Derivatives: Rotational Barrier and Solvent Effect” (Physics and Chemistry of Liquids, 2019, 57, 174-183)
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| 195 |
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J. E Forman, C. M. Timperley, P. Aas, M. Abdollahi, I. P. Alonso, A. Baulig, R. Becker-Arnold, V. Borrett, F. A Cariño, C. Curty, D. Gonzalez, Z. Kovarik, R. Martínez-Álvarez, R. Mikulak, E. de Souza Nogueria, P. Ramasami, S. K. Raza, A. E. M. Saeed, K. Takeuchi, C. Tang, F. Trifirò, F. M. v. Straten, F. Waqar, V. Zaitsev, M. S. Zina, K. Grolmusová, G. Valente, M. Payva, S. Sun, A. Yang, D. v. Eerten “Innovative Technologies for Chemical Security” (Pure and Applied Chemistry, 2018, 90, 1527-1557)
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| 194 |
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C. M. Timperley, J. E. Forman, P. Aas, M. Abdollahi, D. Benachour, A. Saeed Al-Amri, A. Baulig, R. Becker-Arnold, V. Borrett, F. A. Cariño, C. Curty, D. Gonzalez, M. Geist, W. Kane, Z. Kovarik, R. Martínez-Álvarez, R. Mikulak, N. M. F. Mourão, S. Neffe, E. D. S. Nogueira, P. Ramasami, S. K. Raza, V. Rubaylo, A. E. M. Saeed, K. Takeuchi, C. Tang, F. Trifiro, F. M. v. Straten, A. G. Suárez, F. Waqar, P. S. Vanninen, M. Zafar-Uz-Zaman, S. Vučinić, V. Zaitsev, M. S. Zina, S. Holen and F. N. Izzati “Advice from the Scientific Advisory Board of the Organisation for the Prohibition of Chemical Weapons on riot control agents in connection to the Chemical Weapons Convention” (RSC Advances, 2018, 8, 41731-41739)
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| 193 |
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M. M. Raiwar, L. Rhyman, P. Ramasami and N. Sekar “Theoretical Investigation of Difluoroboron Complex of Curcuminiod Derivatives with and without Phenyl Substituent (at Meso Position): Linear and Non-Linear Optical Study” (Chemistry Select, 2018, 3, 11339-11349)
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| 192 |
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C. M. Timperley, J. E. Forman, M. Abdollahi, A. S. Al-Amri, I. P. Alonso, A. Baulig, V. Borrett, F. A. Cariño, C. Curty, D. Gonzalez, Z. Kovarik, R. Martínez-Álvarez, R. Mikulak, N. M. F. Mourão, P. Ramasami, S. Neffe, S. K. Raza, V. Rubaylo, K. Takeuchi, C. Tang, F. Trifirò, F. M. v. Straten, P. S. Vanninen, V. Zaitsev, F. Waqar, M. S. Zina, S. Holen and H. A. Weinstein “Advice from the Scientific Advisory Board of the Organisation for the Prohibition of Chemical Weapons on isotopically labelled chemicals and stereoisomers in relation to the Chemical Weapons Convention” (Pure and Applied Chemistry, 2018, 90, 1647-1670)
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| 191 |
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S. Vivekanandam, V. Muthunarayanan, S. Muniraj, Lydia Rhyman, I. A. Alswaidan and P. 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, 2018, 56, 52-62)
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| 190 |
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C. M. Timperley, J. E. Forman, M. Abdollahi, A. S. Al-Amri, I. P. Alonso, A. Baulig, V. Borrett, F. A. Cariño, C. Curty, D. G. Berrutti, Z. Kovarik, R. Martínez-Álvarez, R. Mikulak, N. M. F. Mourão, P. Ramasami, S. Neffe, S. K. Raza, V. Rubaylo, K. Takeuchi, C. Tang, F. Trifirò, F. Mauritz van Straten, P. S. Vanninen, V. Zaitsev, F. Waqar, M. S. Zina, M. M. Blum, H. Gregg, E. Fischer, S. Sun and P. Yang “Advice on Chemical Weapons Sample Stability and Storage Provided by theScientific Advisory Board of the Organisation for the Prohibition of Chemical Weapons to Increase Investigative Capabilities Worldwide” (Talanta, 2018, 188, 808-832)
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| 189 |
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S. Jadhav, P. Ramasami and N. Sekar “Substituent Effects on Linear and Nonlinear Optical Properties of Fluorescent (E)-2-(4-halophenyl)-7-arylstyrylimidazo[1,2-a]pyridine: Spectroscopic and Computational Methods” (Density Functional Theory: Advances in Applications, 2018, 193-228)
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| 188 |
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H. P. Kavitha, L. 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” (Density Functional Theory: Advances in Applications, 2018, 123-134)
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| 187 |
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Ö. Alver, C. Parlak, M. Şenyel and Ponnadurai Ramasami “Density Functional Theory Study on the Adsorption of Valproic acid to Doped Fullerenes” (Main Group Metal Chemistry, 2018, 41, 67-71)
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| 186 |
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H. A. M. Salim, H. H. Abdallah, P. Ramasami “Stereoselectivity and Regioselectivity of the Cycloaddition Dimerization of Allyl 3-(2-pyridyl) Acrylate and Allyl 3-(2-pyrryl) Acrylate: DFT Calculations” Institute of Physics: Material Science Engineering, 2018, 454, 012049)
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| 185 |
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L. Rhyman, M. Tursun, H. H. Abdallah, Y. S. Choong, C. Parlak, P. Kharkar, P. Ramasami “Theoretical Investigation of the Derivatives of Favipiravir (T-705) as Potential Drugs for Ebola Virus” (Density Functional Theory: Advances in Applications, 2018, 19-32)
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| 184 |
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D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, L. R. Domingo and P. 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)
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| 183 |
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S. D. Jadhav, I. A Alswaidan, L. Rhyman, P. Ramasami, N. 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)
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| 182 |
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J. Z. A. Laloo, N. Savoo, N. Laloo, L. Rhyman and P. 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)
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| 181 |
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A. G. Jadhav, L. Rhyman, I. A. Alswaidan, P. Ramasami and N. 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)
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| 180 |
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J. Z. A Laloo, L. Rhyman, O. Larranaga, P. Ramasami, M. Bikelhaupt “Ion-pair, Reaction of OH- and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects” (Chemistry-An Asian Journal, 2018, 13, 1138-1147)
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| 179 |
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E. H. Umukoro, M. G. Peleyeju, A. O. Idris, J. C. Ngila, N. Mabuba, L. Rhyman, P. Ramasami and O. A. Arotiba “Photocatalytic Application of Palladium Decorated Zinc Oxide Graphite Electrode for the Removal of 4-Nitrophenol: Experimental and Computational Study” (RSC Advances, 2018, 8, 10255-10266)
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| 178 |
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P. Ramasami and T. Ford “An Ab initio Study of Some Binary Complexes Containing Methyl Fluoride and Difluoroemethane. Red-shifting and Blue-shifting Hydrogen Bonds” (Molecular Physics, 2018, 116, 1722-1736)
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| 177 |
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H. M. Salim, H. H Abdallah, P Ramasami “Mechanism and Thermodynamic Parameters of Paternὸ-Büchi Reaction of Benzene and Furan: DFT Study” 2018 International Conference on Advanced Science and Engineering (ICOASE), IEEE, 2018, 415-419
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| 176 |
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U. S. Oruma, P. O. Ukoha, L. Rhyman, M. I. Elzagheid, L. N. Obasi, P. Ramasami and K. 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)
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| 175 |
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B. Jadoo, I. N. Booysen, M. P. Akerman, L. Rhyman and P. Ramasami “Novel Coumarin Rhenium (I) and-(V) Complexes: Formation, DFT and DNA binding studies” (Polyhedron, 2018, 144, 107-118)
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| 174 |
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J. C. Ezeorah, V. Ossai, L. N. Obasi, M. I. Elzagheid, L. Rhyman, M Lutter, K. Jurkschat, N. Dege and P. 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)
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| 173 |
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Ö. Alver, C. Parlak and P. Ramasami “MC19 (M = B, Si, Al and Ga) Fullerenes: Adsorption Mechanisms of 1,4-Diformylpiperazine” (Adsorption Science and Technology, 2018, 36, 788-796)
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| 172 |
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Y. Gawale, L. Rhyman, M. I. Elzagheid, P. Ramasami and N 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)
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| 171 |
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Ö. Alver, C. Parlak, M. Elzagheid and P. Ramasami “Absorption Mechanism, Structural and Electronic Properties of MC19 (M = B and Si) Fullerenes with 1-Acetylpiperazine” (Adsorption Science and Technology, 2018, 36, 797-804)
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| 170 |
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A. O. Adeloye, Malose J. Mphahlele, A. S. Adekunle, Lydia Rhyman and P. 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)
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| 169 |
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L. N. Obasi, G. U. Kaior, A. Ibezim, A. E. Ochonogor, L. Rhyman, V. Uahengo, M. Lutter, K. Jurkschat and P. 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)
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| 168 |
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K. Gooniah, H. Jhurree, D. Shiwpursad, L. Rhyman, Ibrahim A. Alswaidan, V. Uahengo, R. Somanah and P. Ramasami, “Structural, Spectroscopic, and Energetic Parameters of Diatomic Molecules Having Astrophysical Importance” (Zeitschrift für Naturforschung A, 2017, 72, 923-932)
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| 167 |
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H. Bhakhoa, L. Rhyman, E. P. Lee, D. K. W. Mok, P. Ramasami and J. M. Dyke, “A Study of the Group 1 Metal Tetra-aza Macrocyclic Complexes [M(Me4cyclen)(L)]+ using Electronic Structure Calculations” (Dalton Transations, 2017, 44, 15301-15310)
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| 166 |
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D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, M. I. Elzagheid, L. R. Domingo and P. Ramasami, “Understanding the Intramolecular Diels-Alder Reactions of N-Substituted N-Allyl-Furfurylamines: An MEDT Study” (ChemistrySelect, 2017, 2, 9736-9743)
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| 165 |
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S. B. Katariya, D. Patil, L. Rhyman, I. A. Alswaidan, P. Ramasami and N. Sekar “Triphenylamine-based fluorescent NLO phores with ICT characteristics: Solvatochromic and theoretical study” (Journal of Molecular Structure, 2017, 1150, 493-506)
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| 164 |
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S. U. A. Ramjauny, I.A. Alswaidan, N.B. Jaufeerally-Safee, L. Rhyman and P. 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)
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| 163 |
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S. B. Katariya, D. Patil, L. Rhyman, I. A. Alswaidan and P. Ramasami and N. Sekar “Triphenylamine-based Fluorescent NLO Phores with ICT Characteristics: Solvatochromic and Theoretical Study” (Journal of Molecular Structure, 2017, 1150, 493-506)
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| 162 |
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D. Fernández, C. Parlak, M. Bilge, M. F. Kaya, M. Tursun, G. Keşan, L. Rhyman, P. Ramasami and M. Şenyel, “Molecular, Vibrational and Electronic Structure of 4-Bromo-2-halogenobenzaldehydes: Halogen and Solvent Effects” (Physical Sciences Reviews, 2017, 2, 58)
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161
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J. Z. A. Laloo, N. Laloo, L. Rhyman, P. Ramasami “ExcelAutomat: A Tool for Systematic Processing of Files as Applied to Quantum Chemical Calculations” (Journal of Computer-Aided Molecular Design, 2017, 7, 667-673)
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160
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C. Parlak, Ö. Alver, P. Ramasami “Adsorption Mechanisms of 6-Chloro-3-Hydroxy-2-Pyrazinecarboxamide on Pristine, Si- and Al-Doped C60 Fullerenes: A DFT Study” (Journal of Cluster Science, 2017, 28, 2645-2652)
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159
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D. Hallooman, H. Bhakhoa, M. Ríos-Gutiérrez, L. Rhyman, A. A. Oliferenko, A. R. Katritzky, I. A. Alswaidan, M. I. Elzagheid, L, R. Domingo, P. Ramasami “Copper(I)-catalysed Regioselective Synthesis of Pyrazolo[5,1-c]-1,2,4-triazoles: A DFT Mechanistic Study” (Tetrahedron, 2017, 73, 4653-4662)
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158
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V. Uahengo, Y. Zhang, Bi Xiong, P. Zhao, P. Cai, L. Rhyman, P. Ramasami, K. Hu, G. Cheng “A Fluoro-Chromogenic Sensor Based on Organic Molecular Framework for Cu2+ and F− in Aqueous Soluble DMSO” (Journal of Fluorescence, 2017, 29, 191-197)
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157
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M. M. Jadhav, I. A Alswaidan, L. Rhyman, P. Ramasami and N. 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)
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156
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N. Toorabally, L. Rhyman, I. A Alswaidan, C. Parlak, M. I. Elzagheid, V. Uahengo, R. Somanah and P. Ramasami “Structural and spectroscopic parameters of CnF2+ (n= 1-5): Insights using MP2/CBS method” (Journal of Fluorine Chemistry, 2017, 200, 96-101).
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155
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C. Parlak, G. Keşan, N. Kazancı, L. Rhyman, P. Ramasami, Ö. Alver and S. Akgöl “Conformational and Electronic Properties of N-Methacryloyl-(L)-glutamic acid” (Physics and Chemistry of Liquids, 2017, 55, 532-540)
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154
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T. C. S. Shetty, C. S. C. Kumar, K.N. G. Patel, T. S. Chia, S.M. Dharmaprakash, P Ramasami, Y. Umar and S. Chandraju “Optical Nonlinearity of D-A-π-D and D-A-π-A Type of New Chalcones for Potential Applications in Optical Limiting and Density Functional Theory Studies” (Journal of Molecular Structure, 2017, 1143, 306-317)
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153
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M. J. Mphahlele, M. M. Maluleka, L. Rhyman, P. Ramasami and R. M. Mampa “Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides” (Molecules, 2017, 22, 83)
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I am writing to you because your work, 'Spectroscopic, DFT, and XRD Studies of Hydrogen Bonds in N-Unsubstituted 2-Aminobenzamides', published in Molecules received a supporting citation. Of the 5,126,689 papers that were published in 2017, only 426,196 (8%) have received a supporting citation, so congrats on publishing work that has been supported!
You can see how the results from your publication have been received here: https://scite.ai/reports/10.3390/molecules22010083.
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152
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F. Anum, A. Abbas, K. Mun Lo, S. Hameed, P. Ramasami, Y. Umar and M. M. Naseer “Synthesis, Solid state self-assembly, Experimental and Theoretical Investigations of a Chalcone Derivative” (Journal of Molecular Structure, 2017, 1127, 742-750)
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151
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S. Katariya, L. Rhyman, I. A. Alswaidan, P. Ramasami and N. Sekar, “Triphenylamine-Based Fluorescent Styryl Dyes: DFT, TD-DFT and Non-Linear Optical Property Study” (Journal of Fluorescence, 2017, 27, 993-1007)
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150
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S. Kuchekar, S. Pulate, V. Gaikwad, P. Dighe and P. Ramasami “Solvent Extraction, Spectrophotometric Determination Of Selenium (Iv) At Microgram Level Using O-Methylphenyl Thiourea As A Sensitive Reagent: Analysis Of Pharmaceuticals, Synthetic Mixtures And Real Samples” (World Journal of Pharmacy and Phamaceutical Science, 2017, 6, 1664-1685).
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149
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I. A. Alswaidan, K. Sooknah, L. Rhyman, C. Parlak, D. T. Ndinteh, M. I. Elzagheid and P. 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)
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148
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L. N. Obasi, U. S. Oruma, I. A. Al-Swaidan, P. Ramasami, C. J. Ezeorah and A. E. Ochonogor “Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide and Its Neodymium (III) and Thallium (III) Complexes” (Molecules, 2017, 22, 153)
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147
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C. Parlak, Ö. Alver, P. Ramasami “Interaction Mechanisms and Structural Properties of B-, Si-doped C60 Fullerenes with 1-Formylpiperazine” (Main Group Metal Chemistry, 2016, 39, 145-150)
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146
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A. Sid, A. Messai, C. Parlak, N. Kazancı, D. Luneau, G. Keşan, L. Rhyman, I. A Alswaidan, P. 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)
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145
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C. Parlak, G. Keşan, L. Rhyman, P. Ramasami, S. Akgöl and Nadide Kazanci “1-Formyl-3-phenyl-5-(4-isopropylphenyl)-2-pyrazoline: Synthesis, characterization, antimicrobial activity and DFT studies” (Journal of Molecular Structure, 2016, 46-53)
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144
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D. Hallooman, M. Ríos-Gutiérrez, L. Rhyman, I. A. Alswaidan, H.-K. Fun, L. R. Domingo and P. 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, 36-47)
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143
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L. N. Obasi, G. U. Kaior, L. Rhyman, I. A. Alswaidan, H.-K. Fun and P Ramasami “Synthesis, Characterization, Computational Studies and Antimicrobial Screening of 4-[3-(4-Methoxy-phenyl)-allylideneamino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one” (Journal of Molecular Structure, 2016, 180-186)
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142
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M. M. Jadhav, L. Rhyman, P. Ramasami, N. 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, 1-13)
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141
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A. Bundhun, P. Ramasami, P. P. Gaspar and H. F. Schaefer “Toward Unsaturated Stannylenes Y2Z=Sn: with Triplet Electronic Ground States” (RSC Advances, 2016, 6, 53749-53759)
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140
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V. Uahengo, B. Xiong, P. Cai, L: S. Daniel, L. Rhyman, P. Ramasami “Chromogenic signaling of water traces by 1, 8-naphthalohydrazone-anion complex in organic solvents” (Analytical Chemistry Research, 2016, 8, 1-8)
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139
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P. S. Kharkar, P. Ramasami, Y. S. Choong, L. Rhyman and S. Warrier “Discovery of Anti-Ebola Drugs: A Computational Drug Repositioning Case Study” (RSC Advances, 2016, 6, 26329-26340)
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138
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T. Ford and P. Ramasami “The Structures and Vibrational Spectra of the Methyl Halide Dimers. An Ab initio study” (Journal of Molecular Structure, 2016, 1126, 2-10)
Link to publisher
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137
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K. Singh, B. Chandra, L Rhyman and P. Ramasami “Potential Adsorption of Pyridine (Py) - Onto Powdered Activated Mustard Cake (PAMC): Kinetics and Equilibrium Adsorption” (Journal of Environmental Chemical Engineering , 2016, 4, 1383-1392)
Link to publisher
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136
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E. Agbo, T. J. Makhafola, Y. S. Choong, M. J. Mphahlele and P Ramasami “Synthesis, Biological Evaluation and Molecular Docking Studies of the 6-Aryl-2-styrylquinazolin-4(3H)-ones” (Molecules, 2016, 21, 28)
Link to publisher
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135
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D. Kodi Ramanah, P. Surajbali, L. Rhyman, I. A. Alswaidan, H.-K. Fun, R. Somanah and P. 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)
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134
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J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt and A. de Cózar “Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects” (Chemistry: A European Journal, 2016, 22, 4431-4439)
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133
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H. Bhakhoa, L. Rhyman, E P. F. Lee, P. Ramasami and J. M. Dyke “A DFT Study of the Alkali Metal Azide-Cyclen Complexes: A Precursor to Synthesis of these Compounds (Chemistry: A European Journal, 2016, 22, 4469-4482)
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132
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S. N. Margar, L. Rhyman, P. Ramasami and N. 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)
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131
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R. Takjoo, P. Ramasami, J. T. Mague, Z. Hasani and L. Rhyman, “Dioxidomolybdenum(VI) Complexes of Allyl N'-2-Hydroxy-3-methoxybenzylidenecarbamohydrazonothioate: Synthesis, Spectral and Theoretical Investigation” (Journal of Coordination Chemistry, 2016, 69, 1100-1109)
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130
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H. H. Abdallah, P. H. Yeoh, L. Rhyman, I. A. Alswaidan, H.-K. Fun, Y. Umar and P. 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)
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129
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Y. Jin, J. Zhao, L. Rhyman, P. Ramasami, Y. Shin, K. Min Jeong, J. Lee, “A Novel Method for Chiral Determination of Etodolac by Derivatization with (1R)-(-)-Menthyl Chloroformate Followed by Salting-Out Assisted Liquid-Liquid Extraction and Liquid Chromatography-Fluorescence Detection” (Arabian Journal of Chemistry, 2016, 9, S1962-S1972)
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128
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H. K. Paumo, M. J. Mphahlele, L. Rhyman, P. Ramasami, “Synthesis and Evaluation of Photophysical Properties of Novel Polycarbo-substituted Quinazolines Derived from the 2-Aryl-6-bromo-4-chloro-8-iodoquinazolines” (Tetrahedron, 2016, 72, 123-133)
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127
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N. Seeburrun, I. A. Alswaidan, H.-K. Fun, E. F. Archibong and P. Ramasami, “Probing the Structural and Electronic Properties of Doped Gallium Oxide and Sulfide, M(GaX2)2 where M = alkali or coinage metal; X = O, S” (RSC Advances, 2015, 106141-106150)
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126
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N. Seeburrun, I. A. Alswaidan, H.-K. Fun, E. F. Archibong and P. Ramasami, “A Comparative Ab initio Study to Investigate the Rich Structural Variety and Electronic Properties of GamTen (m = 1, 2 and n = 1–4) with Analogous Oxides, Sulfides and Selenides (RSC Advances, 2015, 68076-68084)
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125
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K. Ghoonia, H. Jhurree, L. Rhyman, I. A. Alswaidan, H. K. Fun, R. Somanah and P. Ramasami, “Structural, Spectroscopic and Energetic Parameters of P-bearing Species having Astrophysical Importance” (Cogent Physics, 2015, 2, 1070661A).
Link to publisher
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124
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C. Parlak, M. Tursun, C. S. Chidan Kumar, D. Bilge, N. Kazanci, L. Rhyman and P. 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, In Press, 2015)
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123
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M. J. Mphahlele, H. K. Paumo, L. Rhyman, P. Ramasami, “Synthesis and Photophysical Properties of Polycarbo-Substituted Quinazolines Derived from the 2-Aryl-4-chloro-6-iodoquinazolines” (Molecules, 2015, 20, 14656-14683)
Link to publisher
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122
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A. B. Tathe, L. Rhyman, P. Ramasami and N. Sekar, “Red Emitting Coumarins: Insights of Photophysical Properties with DFT Methods” (Journal of Fluorescence, 2015, 25, 1117-1126)
Link to publisher
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121
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J. M. Dyke, W. Levason, M. Light, D. Pugh, G. Reid, H. Bhakhoa, P. Ramasami and L. Rhyman, “Aza-macrocyclic Complexes of the Group 1 cations – Synthesis, Structures and Density Functional Theory Study” (Dalton Transactions, 2015, 44, 13853-13866)
Link to publisher
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120
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K. Gör, M. Tursun, G. Keşan, G. S. Kürkçüoğlu, L. Rhyman, C. Parlak, P. Ramasami, O. Z. Yeşilel and O. 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)
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119
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C. Parlak, M. Gökce, M. Tursun, L. Rhyman and P. 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, 1550031)
Link to publisher
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118
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X. Schoultz, T. I. A. Gerber, E. Hosten, R. Betz, L. Rhyman and P. 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)
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117
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C. Parlak, P. Ramasami, C. S. Chidan Kumar, M. Tursun, C. Kheng Quah, L. Rhyman, M. Bilge, H.-K. Fun and S. 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)
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116
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P. Surajbali, D. Kodi Ramanah, L. Rhyman, I. A. Alswaidan, H.-K. Fun, R. Somanah and P. Ramasami, “Density Functional Theory Study of Cyanoetheneselenol: A Molecule of Astrobiological Interest” (Origins of Life and Evolution of Biospheres, In 2015, 45, 465-468)
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115
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M. Tursun, C. Sadolalu C. Kumar, M. Bilge, L. Rhyman, H. K. Fun, C. Parlak, P. Ramasami, S. Chandraju and C. K. 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)
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114
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L. Rhyman, P. Ramasami, J. A. Sáez and L. R. Domingo “Diels Alderase Catalysing the [4+2] Cycloaddition in the Biosynthesis of Spinosyn A: Reality or Fantasy?”(Book Chapter: Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology - Algorithms and Software Tools, Publisher: Elsevier/MK, 2015)
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113
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U. Warde, L. Rhyman, P. Ramasami and Nagaiyan Sekar “DFT Studies of the Photophysical Properties of Fluorescent and Semiconductor Polycyclic Benzimidazole Derivatives” (Journal of Fluorescence, 2015, 25, 685-694)
Link to publisher
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112
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N. Seeburrun, E. F. Archibong and P Ramasami “Mono and Digallium Selenide Clusters as Potential Superhalogens” (Journal of Molecular Modeling 2015, 21, 1-12)
Link to publisher
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111
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C. S. C. Kumar, C. Parlak, M. Tursun, H. K. Fun, L. Rhyman, P. Ramasami, I. A. Alswaidan, G. Keşan, S. Chandraju and C. K. Quah “3-Iodobenzaldehyde: Combined XRD, FT-IR, Raman and DFT studies” (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 145, 90-97)
Link to publisher
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110
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M. Tursun, L. Rhyman, C. Parlak, P. Ramasami and M. Şenyel “Conformations 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 Biomolecular Spectroscopy, 2015, 139, 171-178)
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109
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M. J. D. Champion, J. M. Dyke, W. Levason, M. E Light, D. Pugh, H. Bhakhoa, L. Rhyman, P. Ramasami, G. Reid “Sodium Thioether Macrocyclic Chemistry: Remarkable Homoleptic Octathia Coordination to Na+” (Inorganic Chemistry, 2015, 54, 2497-2499)
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108
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C. Parlak, P. Ramasami, M. Tursun, L. Rhyman , M. F. Kaya, N. Atar, Özgür Alver and Mustafa Şenyel “Influence of Intermolecular Hydrogen Bond on OH Stretching of 4-Mercaptophenylboronic Acid: FT-IR, Raman and DFT studies” (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 144, 131-138)
Link to publisher
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107
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L. Rhyman, I. A. Alswaidan, H. K. Fun, J. A. Joule and P. Ramasami “Theoretical Insight into the Effect of Fluorine Substituents on the Rearrangement Step in Fischer Indolisations” (Tetrahedron, 2015, 71, 7199-7203)
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106
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T. Ford and P. Ramasami “Chalcogen-bonded Complexes. Selenium-bound adducts of NH3, H2O, PH3 and H2S with OCSe, SCSe and CSe2” (Journal of Molecular Modeling, 2015, 21, 1-7)
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105
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P. Ramasami and T. A. Ford “Chalcogen-bonded Complexes of Some Carbon dioxide Analogues” (Journal of Molecular Structure, 2014, 1072, 28-31)
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104
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P. Ramasami, L. Rhyman and N. Jaufeerally “An Experience in the Digital Age” (Chemistry International, 2014, 36, 8-9)
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103
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V. S. Padalkar, P. Ramasami and N. Sekar “A Comprehensive Spectroscopic and Computational Investigation of Intramolecular Proton Transfer in the Excited States of 2-(2′-hydroxyphenyl) benzoxazole and its Derivatives” (Journal of Luminescence, 2014, 146, 527-538)
Link to publisher
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102
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K. G. Thorat, H. Bhakhoa, P. Ramasami and Nagaiyan Sekar “NIR-Emitting Boradiazaindacene Fluorophores-TD-DFT Studies on Electronic Structure and Photophysical Properties” (Journal of Fluorescence, 2014, 25, 69-78)
Link to publisher
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101
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N. Seeburrun, H. H. Abdallah, E. F. Archibong and P. Ramasami "Structural and Electronic Properties of the Neutral and Anionic Gallium Selenide Clusters" (Journal of Molecular Modeling, 2014, 25, 755-766)
Link to publisher
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100
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N. B. Jaufeerally, P. Ramasami, P. Jerabek and G. Frenking “Bonding Analysis of Telluroketones H2A=Te ( A = C, Si, Ge]” (Journal of Molecular Modeling, 2014, 20, 1-8)
Link to publisher
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99
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N. Sekar, P. G. Umape, V. S. Padalkar, R. P. Tayade and P. Ramasami “Synthesis of Novel Styryl Derivatives from 4-chloro-2-(morpholin-4-yl)-1, 3-thiazole-5-carbaldehyde, Study of their Photophysical Properties and TD-DFT Computations”
(Journal of Luminescence, 2014, 150, 8-18)
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98
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C. S. C. Kumar, H. K. Fun, C. Parlak, L. Rhyman, P. Ramasami, M. Tursun, S. Chandraju and C. K. 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 Biomolecular Spectroscopy, 2014, 132, 174-182)
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97
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C. Parlak, C. S. C. Kumar, H. K. Fun, G. Keşan, L. Rhyman, P. Ramasami, S. Chandraju and C. K. Quah “4-Chloro-3-fluorobenzaldehyde: Experimental (XRD, FT-IR and Raman) and DFT studies”
(Journal of Fluorine Chemistry, 2014, 163, 7-15)
Link to publisher
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96
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N. B. Jaufeerally, H. H. Abdallah, P. Ramasami and H. F. Schaefer III “Novel Germanetellones: XYGe=Te (X, Y=H, F, Cl, Br, I and CN) – Structures and Energetics. Comparison with the First Synthetic Successes”
(Dalton Transactions, 2014, 43, 4153-4162)
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95
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P. Ramasami and T. Ford "Structural, Energetic and Vibrational Properties of Some van der Waals complexes of CO2, OCS and OCSe"
(Molecular Physics, 2014, 112, 683-693)
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94
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R. Takjoo, P. Ramasami, A. Hashemzadeh, L. Rhyman, H. A. Rudbari and F. Nicolò “An Integrated Experimental and Theoretical Investigation of the Structural and Spectroscopic of Two Novel Nickel(II) Isothiosemicarbazone Complexes”(Journal of Coordination Chemistry, 2014, 67, 1-24)
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93
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A. B. Tathe, V. D. Gupta, M. R. Shreykar, P. Ramasami, N. Sekar “Excited State Intramolecular Proton Transfer of 2-(2',6'-Dihydroxyphenyl)Benzoxazole: Insights using Computational Methods” (Journal of Luminescence, 2014, 154, 267-273)
Link to publisher
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92
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A. Bundhun, M. D. Ramdany, J. S. Murray, P. Ramasami “Density Functional Theory Sudy of Te(CN)2, Te(CN)(NC) and Te(NC)2 and their Isomerizations” (Structural Chemistry, 2014, 24, 2047-2057)
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91
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K. C. Potgieter, T. I. A. Gerber, R. Betz, L. Rhyman, P. Ramasami “Structural and DFT/TD-DFT investigation of tris(bidentate) complexes of rhenium(III) synthesized from the cis-[ReO2]+ core and benzenethiol derivatives” (Polyhedron, 2013, 59, 839-851)
Link to publisher
The paper was highly cited in 2014-2015.
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90.
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L. Rhyman, L. R. Domingo, J. A. Joule, P. Ramasami “Regio- and Stereoselectivity of the 1,3-Dipolar Cycloaddition of C-Methyl Substituted Pyrazinium-3-olates with Methyl Acrylate and Methyl Methacrylate: A Density Functional Theory Exploration (Computational and Theoretical Chemistry, 2013, 1025, 58-66)
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89.
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V. S. Padalkar, P. Ramasami, N. Sekar “TD-DFT Study of Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(2'-Hydroxyphenyl) Imidazole Derivatives” (Journal of Fluoresence, 2013, 23, 839-851)
Link to publisher
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88.
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V. S. Padalkar, P. Ramasami, N. Sekar “A Comprehensive Spectroscopic and Computational Investigation of Intramolecular Proton Transfer in the Excited States of 2-(2'-Hydroxyphenyl) Benzoxazole and its Derivatives” (Journal of Luminescence, 2013, 146, 527-538)
Link to publisher
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87.
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V. S. Padalkar, P. Ramasami, N. Sekar “TD-DFT Study of Excited-State Intramolecular Proton Transfer (ESIPT) of 2-(1,3-Benzothiazol-2-yl)-5-(N,N-Diethylamino)Phenol and its comparative study with 2-(1,3-Benzoxazole and Benzimidazole-2-yl)-5-(N,N-Diethylamino)Phenol”(Procedia Computer Science, 2013, 18, 797-805)
Link to publisher
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86.
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N. B. Jaufeerally, P. Ramasami “A First Principle Attempt towards the Thermodynamic Stability of Telluroformaldehyde and Heavier Analogues: H(n)X(2-n)A=Te (X=H, F, Cl and Br; A=C, Si and Ge; n=0, 1 and 2)” (Procedia Computer Science, 2013, 18, 806-815)
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85.
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N. B. Jaufeerally, H. H. Abdallah, P. Ramasami, H. F. Schaefer III “A Journey Through the Potential Energy Surfaces of the Isomerization and Decomposition Reactions of H2X=Te and HFX=Te (X=C, Si and Ge)” (Journal of Physical Chemistry A, 2013, 117, 5567-5577)
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84.
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L. R. Domingo, J. A. Sáez, J. A. Joule, L. Rhyman and P. Ramasami " A DFT Study of the [3+2] versus [4+2] Cycloaddition Reactions of 1,5,6-Trimethyl-pyrazinium-3-olate with Methyl Methacrylate" (Journal of Organic Chemistry, 2013, 78, 1621-1629)
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83.
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P. Ramasami, H. H. Abdallah, E. T. Archibong, P. Blowers, T. Ford, R. Kakkar, Z. Shuai and H. F. Schaefer III "Assessment of Theoretical Methods for the Study of Kinetics of Global Warming Gas Species Degradation and Byproduct Formation" (Pure and Applied Chemistry, 2013, 85, 1901-1918)
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82.
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N Jaufeerally, H. H. Abdallah and P. Ramasami "Novel Silanetellurones: Structures, Ionization Potentials, Electron Affinities, Singlet-Triplet Splittings and Kohn-Sham HOMO-LUMO Gaps of the X2Si=Te and XYSi=Te (X, Y=H, F, Cl, Br, I and CN) Systems" (Computational and Theoretical Chemistry, 2013, 1016, 62-72)
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81.
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P. Gohee, H. H. Abdallah, E. F. Archibong, P. Ramasami "First Principles Gas Phase Study of the Structures, Energetics and Spectroscopic Parameters of Aluminium Antimonide, AlxSby (x+y = 3,5), Nanoclusters)" (European Physical Journal D, 2013, 67, 171-179)
Link to publisher
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80.
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N. Seeburrun, H. H. Abdallah, E. F. Archibong and P. Ramasami "Unveiling the Structural and Electronic Properties of the Neutral and Anionic Gallium Sulfide clusters" (Structural Chemistry, 2013)
Link to publisher
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79.
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V. D. Gupta, A. B. Tathe, V. S. Padalkar, V. S. Patil, K. R. Phatangare,P. G. Umape, P. Ramasami and N. Sekar "TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit" (Journal of Fluorescence, 2013, 23, 1121-1138)
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78.
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A. Bundhun, P. Ramasami, J. S. Murray and P. Politzer "Trends in σ-Hole Strengths and Interactions of F3MX Molecules (M = C, Si, Ge and X = F, Cl, Br, I)" (Journal of Molecular Modelling, 2013, 19, 2739-2746)
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77.
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K. R. Phatangare,V. D. Gupta, A. B. Tathe, Vikas S. Padalkar, Vikas S. Patil, P. Ramasami and N. Sekar "ESIPT Inspired Fluorescent 2-(4-benzo[d]oxazol-2-yl)naphtho[1,2-d]oxazol-2-yl)phenol: Synthesis and DFT Based Approach to Photophysical Properties" (Tetrahedron, 2013, 69, 1767-1777)
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76.
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W. Hermoso, N. Jaufeerally, P. Ramasami and F. Ornellas "Exploring New Species on the [H, S, Se, Cl] Potential Energy Surface" (International Journal of Quantum Chemistry, 2013, 113, 112-118)
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75.
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L. Rhyman, L. R. Domingo, J. A. Sáez, J. A. Joule and P. Ramasami "A DFT 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)
Link to publisher
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74.
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A. Bundhun, H. H. Abdallah, P. Ramasami, P. Gaspar and H. F Schaefer "Dicyanogermylenes: A Tale of their Isomers and Interconversions" (Inorganic Chemistry, 2012, 51, 12152-12164)
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73.
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L. Rhyman, N. Armata, P. Ramasami and John M. Dyke "A Study of the Atmospherically Important Reactions Between Dimethyl Selenide (DMSe) and X2 (X2 = Cl2, Br2 and I2) with Ab Initio Calculations" (Journal of Physical Chemistry, Accepted, 2012, 116, 5595-5603)
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72.
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P. Ramasami and T. Ford "Ab initio Studies of Some Hydrogen-bonded Complexes of Fluoroform-Evidence for Blue-shifted Behavior" (Journal of Molecular Structure, 2012, 1023, 163-169)
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71.
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L. Rhyman, S. Jhaumeer-Laulloo, L. R. Domingo, J. A. Joule and P. Ramasami "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" (Current Organic Chemistry, 2012, 16, 1711-1722)
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70.
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R. Takjoo, R. Centore, L. Rhyman and Ponnadurai Ramasami "Nickel(II) and Copper(II) Complexes of Allyl 2-(thiophen-2-ylmethylene)hydrazinecarbodithioate: Synthesis, X-ray crystal structures and Theoretical study (Journal of Coordination Chemistry, 2012, 65, 1569-1579)
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69.
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N. Seeburrun, H. H. Abdallah and P. Ramasami "From Matrix Isolation to Computational Investigation: A Closer Look at Digallium Tetraoxide, Ga2O4" (Journal of Physical Chemistry A, 2012, 116, 3215-3223)
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68.
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M. Soopramanien, N. Seeburrun, H. H. Abdallah, E. F. Archibong and P. Ramasami "Ga2Te3 and Ga3Te2 Clusters: Understanding their Structures, Vibrational and Energetic Features using Ab initio Methods" (Journal of Material Science, 2012, 47, 4332-4341)
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67.
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S. Beccaceci, N. Armata, S. J. Ogden, L. Rhyman, J. M. Dyke and P. Ramasami "A Study of the Atmospherically Important Reactions of I2 and ICl with Dimethylsulphide (DMS) using Infrared Matrix Isolation Spectroscopy and Electronic Structure Computations" (Physical Chemistry Chemical Physics, 2012, 14, 2399-2407)
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66.
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A. Bundhun, P. Ramasami, P. Gaspar and H. F Schaefer "Stannylenes: Structures, Electron Affinities, Ionization Energies and Singlet-Triplet Gaps of SnX2/SnXY and XSnR/SnR2/RSnR' Species (X; Y = H, F, Cl, Br, I, and R; R′ = CH3, SiH3, GeH3, SnH3)" (Inorganic Chemistry, 2012, 51, 851-863)
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65.
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N. Jaufeerally, H. H. Abdallah, P. Ramasami and H. F Schaefer "Telluroformaldehyde and its Derivatives: Structures, Ionization Potentials, Electron Affinities and Singlet-Triplet Gaps of the X2CTe and XYCTe (X,Y=H, F, Cl, Br, I and CN) Species" (Theoretical Chemistry Accounts, 2012, 131, 1127-1149)
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64.
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P. Ramasami and T. Ford "An initio Studies of the Properties of Some Halogen-Bonded Complexes of Ammonia, Water, Phosphine and Hydrogen Sulphide" (Computational and Theoretical Chemistry, 2012, 990, 227-235)
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63.
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L. Rhyman, S. Jhaumeer-Laulloo, L. R. Domingo, J. A. Joule and P. Ramasami "Computational Assessment of 1,3-Dipolar Cycloaddition of Nitrile Oxides with Ethene and [60]Fullerene" (Heterocycles, 2012, 84, 719-735) (Invited paper)
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62.
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L. Rhyman, H. H. Abdallah, S. Jhaumeer-Laulloo, L. R. Domingo, J. A. Joule and P. 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)
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61.
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L. Rhyman and P. 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)
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60.
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N. Seeburrun, H. H. Abdallah, E. F. Archibong and P. Ramasami "Geometries and electronic structures of Ga2Se3, Ga3Se2 and their anions. Theoretical insights" (European Physical Journal D, 2011, 63, 351-358)
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59.
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E. F. Archibong and P. Ramasami "On the Molecular and Electronic Structure of GaO4" (Computational and Theoretical Chemistry, 2011, 964, 324-328)
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58.
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L. Rhyman, H. H. Abdallah and P. Ramasami "Quantum Mechanical Study of the Syn-Anti Isomerisation of 2-Tellurophenecarboaldehyde: Vive La Différence" (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011, 78, 258-263)
Link to publisher
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57.
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B. Bhonoah, A. Ghoorun, H. H. Abdallah, P. Ramasami "Theoretical Study of the Gauche and Trans Conformers of SiH2X-CH2X, SiH2F-CH2Y and SiH2Y-CH2F (X=F, Cl, Br, I and Y=Cl, Br, I) in the Gas and Solution Phases" (Journal of Solution Chemistry, 2011, 40, 430-436)
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56.
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L. Rhyman, H. H. Abdallah, S. Jhaumeer-Laulloo, L. R. Domingo, J. A. Joule and P. 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)
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55.
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A. Bundhun, H. H Abdallah, P. Ramasami and H. F Schaefer "Germylenes: Structures, Electron Affinities, and Singlet-Triplet Gaps of the Conventional XGeCY3 (X = H, F, Cl, Br, and I; Y = F and Cl) Species and the Unexpected Cyclic XGeCY3 (Y = Br and I) Systems" (Journal of Physical Chemistry A, 2010, 114, 13198-13212)
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54.
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P. Ramasami and T. Ford “Ab Initio Studies of the Vibrational Spectra of Some Hydrogen-bonded Complexes of Fluoroacetylene” (Canadian Journal of Chemistry, 2010, 88, 716-724)
Link to publisher
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53.
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P. Ramasami “First Principle Study of the Trans and Gauche Rotamers of 1,2-Dihalogenodisilanes (XSiH2SiH2X; X=F, Cl, Br, I) in Vacuum” (Procedia Computer Science series, 2010, 1, 1133-1140)
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52.
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A. Bundhun and P. Ramasami “Density Functional Theory Study of the Carbon Chains CnX, CnX+ and CnX– (X = O and Se; n = 1–10)” (European Physical Journal D, 2010, 57, 355-364)
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51.
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A. Bundhun, P. Blowers, P. Ramasami and H. F. Schaefer “Quantum Mechanical Modeling for the GeX2/GeHX + GeH4 Reactions (X = H, F, Cl, and Br)” (Journal of Physical Chemistry, 2010, 114, 4210-4223)
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50.
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L. Rhyman, H. H. Abdallah and P. 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)
Link to publisher
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49.
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P. Ramasami and T. A. Ford “An Ab Initio Molecular Orbital Study of the Complexes Formed Between Silicon Tetrafluoride and some Lewis Bases” (Journal of Molecular Structure THEOCHEM, 2010, 940, 50-55)
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48.
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L. Rhyman, H. H. Abdallah and P. 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)
Link to publisher
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47.
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E. F. Archibong, N. Seeburrun and P. Ramasami “Geometric and Electronic Structure of AlO4 and AlO4−” (Chemical Physics Letter, 2009, 481, 169-172)
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46.
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H. H. Abdallah and P. Ramasami “Rotational Barrier, Energy difference and Thermodynamic Parameters of 2-Furoylfluoride and its Sulfur and Selenium Analogues in the Gas and Solution Phases: A Theoretical Study” (Journal of Molecular Structure THEOCHEM, 2009, 913, 157-161)
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45.
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A. Bundhun, P. Ramasami and H. Schaefer "Germylene Energetics: Electron Affinities and Singlet−Triplet Gaps of GeX2 and GeXY Species (X, Y = H, CH3, SiH3, GeH3, F, Cl, Br, I)" (Journal of Physical Chemistry, 2009, 113, 8080-8090)
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44.
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P. Ramasami "Theoretical Study of 2-Selenophenecarboaldehyde in the Gas and Solution Phases: Rotational Barrier, Energy difference and Thermodynamic Parameters" (Journal of Molecular Structure THEOCHEM, 2009, 907, 57-61)
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43.
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P. Ramasami "Structure and Vibrational Spectroscopic Parameters of Selenoxopropanedinitrile and Selenoxosilanedicarbonitrile. Theoretical Study Based on Density Functional Theory Method" (Heteroatom Chemistry, 2009, 20, 208-217)
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42.
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L. Rhyman, H. H. Abdallah and P. Ramasami “Theoretical Study of the Structures, Conformations and Spectroscopic Properties of 2-Formylthiophene N-acetylhydrazone and 2-Thiophenecarboxaldehyde 2-thienylhydrazone” (Heteroatom Chemistry, 2009, 20, 144-150)
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41.
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H. H. Abdallah and P. Ramasami "First Principle Study of the Anti- and Syn-Conformers of Thiophene-2-carbonyl Fluoride and Selenophene-2-carbonyl Fluoride in the Gas and Solution Phases" (Lecture Notes in Computer Science, 2009, 5545, 114-121)
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40.
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N. Seeburrun, P. Gohee, H. H. Abdallah, L. Kanime, E. F. Archibong and P. Ramasami “Electronic structures of Al4As, Ga4As and their anions” (Chemical Physics Letters, 2009, 472, 35-38)
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39.
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N. Seeburrun, E. F. Archibong and P. Ramasami “Structures and Electron Detachment Energies of Ga2S3- and Ga3S2-” (Chemical Physics Letters, 2008, 467, 23-27)
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38.
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P. Ramasami “First Principle Gas Phase Study of the Trans and Gauche Rotamers of 1,2-Diisocyanoethane, 1,2-Diisocyanodisilane and Isocyano(isocyanomethyl)silane” (Lecture Notes in Computer Science, 2008, 5102, 344-352)
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37.
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R. Sreeruttun, P. Ramasami, C. Wannere, A. Andrew and H. Schaefer “a and b-Phenylethynyl Radicals and their Isomers o-, m and
p-Ethynylphenyl: Structures, Energetics, and Electron Affinities” (Journal of Physical Chemistry, 2008, 112, 2838-2845)
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36.
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F. Kinoo and P. Ramasami “Molecular structure, Atomisation energy, Ionisation energy, Electron affinity, and Vibrational spectrum of SiX2 (X=F, Cl, Br, I) by Theoretical Methods” (Main Group Chemistry, 2008, 7, 57-64)
Link to publisher
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35.
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P. Ramasami “DFT Study of the Molecular Structures, Infrared and Raman spectra of 1,5-Dichloropenta-1,4-diyn-3-one, 1,5-Dibromopenta-1,4-diyn-3-one, 1,5-Diiodopenta-1,4-diyn-3-one, their Sulfur, and Selenium analogues”(Journal of Sulfur Chemistry, 2008, 29, 475-488)
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34.
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H. Ashish and P. Ramasami “Rotational Barrier and Thermodynamical Parameters of Furfural, Thiofurfural, and Selenofurfural in the Gas and Solution Phases: Theoretical Study Based on Density Functional Theory Method” (Molecular Physics, 2008, 106, 175-185)
Link to publisher
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33.
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P. Ramasami “Density Functional Study of the Molecular Structures, Infrared and Raman spectra of Carbon Suboxide, its Sulfur and Selenium analogues”(Molecular Physics, 2007, 105, 1067 - 1072)
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32.
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P. Ramasami "Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Iodoethane and Solvent Effects" (Solution Chemistry, 2007, 36, 901-911)
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31.
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P. Ramasami "Theoretical Gas Phase Study of the Gauche and Trans Conformers of 1-Bromo-2-Chloroethane and Solvent Effects" (Lecture Notes in Computer Science. 2007, 4488, 296-303)
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30.
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P. Ramasami "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" (Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2007, 68, 752-726)
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29.
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F. Kinoo and P. Ramasami “Performance of Theoretical Methods and Basis sets on the
Molecular Structure, Atomisation and Ionisation energies, Electron affinity,
and Vibrational Spectrum of Silylene” (Silicon chemistry, 2007, 3, 251-257)
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28.
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P. Ramasami “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” (Journal of Molecular Structure THEOCHEM, 2006, 775, 87-92)
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27.
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K. Khodabux, M. S. S. L'Omelette, S. Jhaumeer-Laulloo, P. Ramasami and P. Rondeau "Chemical and Near-infrared Determination of Moisture, Fat and Protein in Tuna Fishes" (Food Chemistry, 2007, 102, 669-675)
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26.
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P. Ramasami "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" (Journal of Molecular Structure THEOCHEM, 2006, 767, 19-22)
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25.
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P. Ramasami "Gas Phase Study of the Gauche and Trans Conformers of 1-Fluoro-2-Haloethanes CH2F-CH2X (X=Cl, Br, I) by Ab initio and Density Functional Methods: Absence of Gauche Effect" (Lecture Notes in Computer Science. 2006, 3993, 153-160)
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24.
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R. K. Sreeruttun and P. Ramasami "Conformational Behaviour of 1,2-Dichloroethane and 1,2-Dibromoethane: 1H-NMR, IR, Refractive index and Theoretical Studies" (Physics and Chemistry of Liquids, 2006, 44, 315-328)
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23.
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P. Ramasami and R. Kakkar "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" (Journal of Chemical Thermodynamics, 2006, 38, 1385-1395)
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22.
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P. Ramasami "Heat of Reaction of the Gas Phase Catalytic Decomposition Processes of Ozone: A comparison of Theoretical Methods" (Proceedings of the International Congress of Chemistry and Environment (ICCE-2005), India, 2005, 294-296)
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21.
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R. K. Sreeruttun, P. Ramasami, C. S. Wannere, A. Paul, P.v. R. Schleyer and H. F. Schaefer III "Effects of Fluorine on the Structures and Energetics of the Propynyl and Propargyl Radicals and Their Anions" (Journal of Organic Chemistry 2005, 70, 8676 – 8686)
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20.
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P. Ramasami "Gauche and Trans Conformers of 1,2-Dihaloethanes: A Study by Ab initio and Density Functional Methods" (Lecture Series on Computer and Computational Sciences, 2005, 4, 732-734)
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19.
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B. A. Dilmohamud, J Seeneevassen, S. D. D. V. Rughooputh and P. Ramasami: “Surface Tension and Related Thermodynamic Parameters of Alcohols using Traube Stalagmometer” (European Journal of Physics, 2005, 26, 1079-1084)
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18.
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S. Jhaumeer-Laulloo and P. Ramasami: “Infrared Spectroscopy: An Analytical Tool in Food Science” (Proceedings of the 7th Meeting of Agricultural Scientists, Mauritius, 2005, 43-50)
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17.
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P. Ramasami and S. Jhaumeer-Laulloo: “Spectroscopic Quantitative Analysis of Food: Chemometrics is a Vital Tool” (Proceedings of the 7th Meeting of Agricultural Scientists, Mauritius, 2005, 35-42)
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16.
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P. Ramasami: “Theoretical Studies of 1,2-Dichloroethane and 1,2-Dibromoethane in Gaseous Phase, Liquid Phase and Alcohol as Solvent” (Mansura Journal of Chemistry, 2005, 32, 127-137)
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15.
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P. Ramasami: “Changing Culture with Virtual Meetings” (Accepted for IRFD World Forum (Side Events and Virtual Conference) on Small Island Developing States: Challenges, Prospects and International Cooperation for Sustainable Development, Mauritius, Jan 2005)
Link to website
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14.
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P. Ramasami: “A learning experience: Computational Chemistry as a Tool for Conformational analysis” (Australian Journal of Chemical Education, 2005, 65, 16-19)
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13.
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P. Ramasami, S. Jhaumeer-Laulloo, F. Cadet, P. Rondeau and Y. Soophul: “Quantification of Alcohol in Beverages by Density and Infrared Spectroscopy Methods” (International Journal of Food Sciences and Nutrition, 2005, 56, 177 – 183)
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12.
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R. K. Sreeruttun, P. Ramasami, G Yan, C. S. Wannere, P. v. R. Schleyer and H. F. Schaefer: “The Alkylethynyl Radicals, ·CºC-CnH2n+1 (n=1-4), and their Anions'" (International Journal of Mass Spectrometry, 2005, 241, 295-304)
Link to publisher
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11.
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S. Jhaumeer-Laulloo and P. Ramasami: “Monitoring Browning and Sugar Content Of Litchi After Post Harvest Treatment" (Chemistry, An Indian Journal, 2004, 1, 610-611)
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10.
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N. Salim and P. Ramasami: “Applications of Potentiometric Titrations" (Chemistry, An Indian Journal, 2004, 1, 607-609)
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9.
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P. Ramasami, S. Jhaumeer-Laulloo, P. Rondeau, F. Cadet, H Seepujak and A Seeruttun: "Quantification of Sugar in Beverages and Fruit Juices by Different Methods" (South African Journal of Chemistry, 2004, 57, 24-27)
Link to publisher
Available for free download
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8.
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P. Ramasami, D. N. Moothoosamy and R. Goojha: "Kinetics of the Reaction between Peroxodisulphate (VI) and Iodide ions." (Asian Journal of Chemistry, 2004, 16, 85-88)
Link to publisher
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7.
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S. Jhaumeer-Laulloo, P. Rondeau, F. Cadet and P. Ramasami: “Quantitative Determination of Sugar in some Common Fruits by Different Methods.” (Chemistry, An Indian Journal, 2003, 1, 131-136)
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6.
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P. Ramasami and P. Ramburrun: "Non-aqueous Conductimetric Titrations of Phenolic Compounds with Tetrabutylammonium Hydroxide and Amines against Perchloric acid in Acetonitrile Solvent” (Asian Journal of Chemistry, 2003, 15, 1539-1544)
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5.
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P. Ramasami: "A Concise Description of an old Problem: Application of Matrices to obtain the Balancing Coefficients of Chemical Equations." (Journal of Mathematical Chemistry, 2003, 34, 123-129)
Link to publisher
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4.
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P. Ramasami and P. Ramburrun: "Applications of Conductimetric Titrations" (Research Journal of Chemistry and Environment, 2003, 7, 48-53)
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3.
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P. Ramasami: "Solubilities of Amino Acids in Water and Aqueous Sodium Sulphate and Related Apparent Transfer Properties" (Journal of Chemical Engineering Data, 2002, 47, 1164-1166)
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2.
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P. Ramasami: "Students as Solids, Liquids and Gases" (Journal of Chemical Education, 2000, 77, 485)
Link to publisher
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1.
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R. K. Wadi and P. Ramasami: "Partial Molal Volumes and Adiabatic Compressibilities of Transfer of Glycine and DL-Alanine from Water to Aqueous Sodium Sulphate at 288.15, 298.15 and 308.15 K." (Journal of Chemical Society Faraday Transaction, 1997, 93, 243-247)
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