Latest Journals (Scopus indexed)

  1. A. Kavithakani and K. Chithra, Valorisation of Mustard Oil Cake as a Green Cohesion Catalyst for Metronidazole Removal from Aqueous Matrices, Environmental Processes, 2025 Valorisation of Mustard Oil Cake as a Green Cohesion Catalyst for Metronidazole Removal from Aqueous Matrices (2) .
  2. A. Kavithakani and K. Chithra, Process optimisation and modelling for the ozonolytic degradation of Atrazine, Indian Chemical Engineer, 2025 Process optimisation and modelling for the ozonolytic degradation of Atrazine .
  3. E.K. Anagha, R. Sariga, K. ShyamSundar, R.C. Panda, M. Helen Kalavathy and S.N. Naik, Supercritical CO2 assisted extraction, purification and modelling of free fatty acids from the crude mixture – A case study of tallow hydrolysis, Journal of Supercritical Fluids, 2025 Supercritical CO2 assisted extraction, purification and modelling of free fatty acids from the crude mixture – A case study of tallow hydrolysis .
  4. J. Athitha Kandan and K. Chithra, Musa paradisiaca peel and sludge co-pyrolysis: Thermal behavior and kinetic analysis, Sustainable Chemistry for the Environment, 2025 Musa paradisiaca peel and sludge co-pyrolysis: Thermal behavior and kinetic analysis .
  5. J. Yamini, R. Dhanabal, P. Gomathi Priya and M. Induja, Microwave driven assembly of g-C3N4 based WO3 nanocubes for enhanced photocatalysis, Materials Chemistry and Physics, 2025 Microwave driven assembly of g-C3N4 based WO3 nanocubes for enhanced photocatalysis .
  6. K. Chithra, N. Balasubramanian and D.D. Dharan, Microwave-assisted co-pyrolysis of sewage sludge and banana peel: Optimization of bio-oil production and characterization, Sustainable Chemistry for the Environment, 2025 Microwave-assisted co-pyrolysis of sewage sludge and banana peel: Optimization of bio-oil production and characterization .
  7. K. ShyamSundar, M. Helen Kalavathy and R. Panda, Ionic Liquid-Enhanced Solvent-Based Fractional Crystallization for Separation of Fatty Acids From Tallow fat—A Modelling Approach, Asia Pacific Journal of Chemical Engineering, 2025 Ionic Liquid-Enhanced Solvent-Based Fractional Crystallization for Separation of Fatty Acids From Tallow fat—A Modelling Approach (6) .
  8. K.V. Radha, V.S. Selvi and J. Aarcha, Silver nanofiber membranes for indoor air pollution treatment, Sustainable Chemistry for Climate Action, 2025 Silver nanofiber membranes for indoor air pollution treatment .
  9. K.V. Radha, V.S. Selvi, S. Suvitha and V. Vasanthan, An experimental investigation on the enhancement of heat transfer in double pipe heat exchanger using nano fluids, Chemical Engineering Communications, 2025 An experimental investigation on the enhancement of heat transfer in double pipe heat exchanger using nano fluids (10) : pp1533-1546 .
  10. M.G. Nainar, M.M. Mathew and H.K. Meyyappan, Recyclability and life time analysis of potent antifouling PVDF nanohybrid membranes for produced water treatment, Brazilian Journal of Chemical Engineering, 2025 Recyclability and life time analysis of potent antifouling PVDF nanohybrid membranes for produced water treatment (3) : pp1197-1213 .
  11. R. Arunkumar, R. Venkataraghavan and K. Chithra, A one-step facile synthesis of ZnO@fly ash from refuse-derived waste for adsorption-photocatalytic degradation of methylene blue, Cleaner Water, 2025 A one-step facile synthesis of ZnO@fly ash from refuse-derived waste for adsorption-photocatalytic degradation of methylene blue .
  12. R. Dhanabal and P.G. Priya, Optimization and photocatalytic degradation of crystal violet dye using Sr-ZnO/activated carbon nanoneedles, Materials Science in Semiconductor Processing, 2025 Optimization and photocatalytic degradation of crystal violet dye using Sr-ZnO/activated carbon nanoneedles .
  13. R. Dhanabal, B. Ramya, J. Yamini, P.P. Pavai and P.G. Priya, Photocatalytic Degradation of Malachite Green Dye by Using Microwave Synthesized ZnO and Sr Doped ZnO Nanoparticles: A Comparative Study, Catalysis Letters, 2025 Photocatalytic Degradation of Malachite Green Dye by Using Microwave Synthesized ZnO and Sr Doped ZnO Nanoparticles: A Comparative Study (5) .
  14. S. Varshini, M. Kesavalakshmi, R.V. Prasath, M. Swetha, P.G. Priya and D.S. Lakshmi, A critical review on role of latex in bioplastics, Waste Management Bulletin, 2025 A critical review on role of latex in bioplastics (3) .
  15. S.S. Venkatesh, V. Pandiyarajan, R. Velraj and T. Sundararajan, CFD analysis of PBI and PSF membranes with MWCNT for water recovery from brackish water RO reject by FO and validation with experimental results, Frontiers in Energy Research, 2025 CFD analysis of PBI and PSF membranes with MWCNT for water recovery from brackish water RO reject by FO and validation with experimental results .
  16. E.S. Aravind, T.R.M. Kumar, A. Kavithakani and K. Chithra, Integrating ANSYS Fluent Simulation and Aspen Plus for efficient heavy metal ion removal with de-oiled cake, Journal of Water Process Engineering, 2024 Integrating ANSYS Fluent Simulation and Aspen Plus for efficient heavy metal ion removal with de-oiled cake .
  17. J.B. Mathangi and M. Helen Kalavathy, Mathematical modeling of breakthrough curve with evaluation of design parameters for Ni2+ removal, Desalination and Water Treatment, 2024 Mathematical modeling of breakthrough curve with evaluation of design parameters for Ni2+ removal .
  18. K.V. Radha, D. Patel, V.V. Nithya and D. Saravanan, Experimental study on corrosion inhibition of mild steel using Mukia maderaspatana leaves extract as green inhibitor, Surface Science and Technology, 2024 Experimental study on corrosion inhibition of mild steel using Mukia maderaspatana leaves extract as green inhibitor (1) .
  19. L. Kasi and P. Thangavelu, Reducing Shock Wave Strength on Airfoil Surfaces with Nanomaterial Coating at Supersonic Speed, Transactions of the Japan Society for Aeronautical and Space Sciences, 2024 Reducing Shock Wave Strength on Airfoil Surfaces with Nanomaterial Coating at Supersonic Speed (2) : pp78-85 .
  20. M. Gomathy Nainar, G.D. Purushothaman and H.K. Meyyappan, Enhanced antifouling and surface properties of polymeric membrane via surface modification for treatment of oily wastewater, Polymer Bulletin, 2024 Enhanced antifouling and surface properties of polymeric membrane via surface modification for treatment of oily wastewater (3) : pp2197-2222 .
  21. M. Rajendiran, P. Vellaichamy, V.G. Subramanian and V. Ramalingam, Experimental and comparative analysis between nitrile rubber foam insulated and vacuum insulated fiber reinforced plastic tank used in a low temperature sensible heat storage system for building space cooling applications, Environmental Progress and Sustainable Energy, 2024 Experimental and comparative analysis between nitrile rubber foam insulated and vacuum insulated fiber reinforced plastic tank used in a low temperature sensible heat storage system for building space cooling applications .
  22. N.S. Elumalai, S.M. Jaisankar and C. Kumaran, Utilization of Graphene Oxide-Chitosan Nanocomposite for the Removal of Heavy Metals: Kinetics, Isotherm, and Error Analysis, Water Conservation Science and Engineering, 2024 Utilization of Graphene Oxide-Chitosan Nanocomposite for the Removal of Heavy Metals: Kinetics, Isotherm, and Error Analysis (1) .
  23. R. Venkataraghavan and K. Chithra, Biopolymeric Melanoidins Capped ZnO Nanocomposites: A New Hybrid Material with UV Blocking and Suppressed Photocatalytic Properties for Sunscreen Action, Journal of Inorganic and Organometallic Polymers and Materials, 2024 Biopolymeric Melanoidins Capped ZnO Nanocomposites: A New Hybrid Material with UV Blocking and Suppressed Photocatalytic Properties for Sunscreen Action .
  24. S. Sivalingam, P.G. Priya, D.S. Lakshmi and S.T.G. Srimath, Microplastics in Asia: overcoming sampling, analysis, and regulatory challenges to protect the ecosystem - a review, Environmental Science Atmospheres, 2024 Microplastics in Asia: overcoming sampling, analysis, and regulatory challenges to protect the ecosystem - a review (12) : pp1331-1351 .
  25. S.S. Venkatesh, P. Vellaichamy, S. Thirumalachari, V. Ramalingam and M. Doraiswamy Raju, Experimental investigation and comparison of PBI/MWCNT and PSF/MWCNT membranes for recovering water from RO reject of brackish water by FO, Heliyon, 2024 Experimental investigation and comparison of PBI/MWCNT and PSF/MWCNT membranes for recovering water from RO reject of brackish water by FO (7) .
  26. A.S. Chaudhary, B. Kiran, K. Sivagami, D. Govindarajan and S. Chakraborty, Thermal degradation model of used surgical masks based on machine learning methodology, Journal of the Taiwan Institute of Chemical Engineers, 2023 Thermal degradation model of used surgical masks based on machine learning methodology .
  27. D. Govindarajan, K. Sivagami, I.M. Nambi, B.N. Ravikumar, M. Kumar, S. Chakraborty and R. Reddy, Thermo-Chemical conversion of polyolefin-based facemask using bench-scale pyrolysis system, Energy Sources, Part A: Recovery, Utilization and Environmental Effects, 2023 Thermo-Chemical conversion of polyolefin-based facemask using bench-scale pyrolysis system (1) : pp542-556 .
  28. D.J. Rufina R and P. Thangavelu, Plasmon induced green synthesized nano silver doped titania nanotubes array for photoelectrochemical (PEC) application, Optical Materials, 2023 Plasmon induced green synthesized nano silver doped titania nanotubes array for photoelectrochemical (PEC) application .
  29. D.J. Rufina R, H. Uthayakumar and P. Thangavelu, Prediction of the size of green synthesized silver nanoparticles using RSM-ANN-LM hybrid modeling approach, Chemical Physics Impact, 2023 Prediction of the size of green synthesized silver nanoparticles using RSM-ANN-LM hybrid modeling approach .
  30. G.N. Manikandan, A. Janani and M. Helen Kalavathy, Effect of SiO2 on PSF/PF127 nanocomposite mixed matrix membrane for the separation of oil–water emulsion, Chemical Papers, 2023 Effect of SiO2 on PSF/PF127 nanocomposite mixed matrix membrane for the separation of oil–water emulsion (6) : pp3093-3110 .
  31. K. Chithra, Innovations in Sludge-Conversion Techniques, Waste to Profit: Environmental Concerns and Sustainable Development, 2023 Innovations in Sludge-Conversion Techniques : pp53-68 .
  32. K. Keruthiga, N. Samsudeen, N. Nagendra Gandhi and K. Muthukumar, Biohydrogen Production from Acid Hydrolysis Wastewaters Using Artificial Photo-Assisted Microbial Electrolysis Cell, Journal of The Institution of Engineers (India): Series E, 2023 Biohydrogen Production from Acid Hydrolysis Wastewaters Using Artificial Photo-Assisted Microbial Electrolysis Cell (2) : pp195-200 .
  33. K. Raj, P. Vellaichamy, M. Chaturvedi and V. Ramalingam, Influence of encapsulate material thickness and its thermal conductivity on solidification time of phase change material in spherical capsule for cool thermal storage - A novel correlation, International Communications in Heat and Mass Transfer, 2023 Influence of encapsulate material thickness and its thermal conductivity on solidification time of phase change material in spherical capsule for cool thermal storage - A novel correlation .
  34. K. Raj, P. Vellaichamy, P.V. M and V. Ramalingam, Development of novel correlations towards the freezing time estimation of phase change material inside a cylindrical capsule involving thickness and its thermal conductivity for thermal storage applications – An experimental and parametric studies, Journal of Energy Storage, 2023 Development of novel correlations towards the freezing time estimation of phase change material inside a cylindrical capsule involving thickness and its thermal conductivity for thermal storage applications – An experimental and parametric studies .
  35. M. Gossen, D. Govindarajan, A.A. John, S. Hussain, M. Padligur, C. Linnartz, M. Mohseni, L. Stüwe, V. Urban, S. Crawford, S. Schiwy, M. Wessling, I.M. Nambi and H. Hollert, EfectroH2O: Development and evaluation of a novel treatment technology for high-brine industrial wastewater, Science of the Total Environment, 2023 EfectroH2O: Development and evaluation of a novel treatment technology for high-brine industrial wastewater .
  36. M. Helen Kalavathy and G. Keerthiga, Review on conventional preparation, properties of graphene and growth of graphene from fruit wastes, Brazilian Journal of Chemical Engineering, 2023 Review on conventional preparation, properties of graphene and growth of graphene from fruit wastes (2) : pp343-358 .
  37. N. Shanmuga Priya, J.B. Mathangi, K. Gopalram and M. Helen Kalavathy, Morphological and electrochemical properties of Citrullus lanatus-derived activated carbon for supercapacitor applications, Bulletin of Materials Science, 2023 Morphological and electrochemical properties of Citrullus lanatus-derived activated carbon for supercapacitor applications (2) .
  38. S. Kondaveeti, D. Govindarajan, G. Mohanakrishna, D. Thatikayala, I.M. Abu-Reesh, B. Min, I.M. Nambi, R.I. Al-Raoush and T.M. Aminabhavi, Sustainable bioelectrochemical systems for bioenergy generation via waste treatment from petroleum industries, Fuel, 2023 Sustainable bioelectrochemical systems for bioenergy generation via waste treatment from petroleum industries .
  39. V. Ragunathan and K. Chithra, Extraction and characterization of metabolites from Olea europaea pulp and their molecular docking against SARS-CoV-2 main-protease (Mpro), Natural Product Research, 2023 Extraction and characterization of metabolites from Olea europaea pulp and their molecular docking against SARS-CoV-2 main-protease (Mpro) (3) : pp522-528 .
  40. V. Ragunathan, M.S. Sudharsan, S.R. Roshini, G. Sundar and K. Chithra, SQUID PENS MEDIATED SILVER NANOPARTICLES SYNTHESIS, ITS CHARACTERISATION, AND BIOLOGICAL ACTIVITIES, Rasayan Journal of Chemistry, 2023 SQUID PENS MEDIATED SILVER NANOPARTICLES SYNTHESIS, ITS CHARACTERISATION, AND BIOLOGICAL ACTIVITIES (1) : pp24-31 .
  41. B. Sudeep, K. Senthilkumar, P. Sourav, V.P. Kamalkannan, T. Santhoshini Priya, N. Balasubramanian and T. Sivakumar, A study on the degradation of synthetic dyes using tubular electrochemical reactor, Desalination and Water Treatment, 2022 A study on the degradation of synthetic dyes using tubular electrochemical reactor : pp391-399 .
  42. D. Shanthana Lakshmi, P. Gomathi Priya, K.S. Radha and A. Brinda Lakshmi, Marine-derived polymer nanocomposites for water remediation, Nano-Enabled Technologies for Water Remediation, 2022 Marine-derived polymer nanocomposites for water remediation : pp393-485 .
  43. D.J. Rufina R and P. Thangavelu, Tuning the optical property of titania nanotubes array using CdS microemulsion sensitization for enhanced photocatalytic activity, Solid State Communications, 2022 Tuning the optical property of titania nanotubes array using CdS microemulsion sensitization for enhanced photocatalytic activity .
  44. G. Raghunathan, P. Rajagopal and K. Chithra, Arachis hypogaea shell – An approach towards waste utilization for cationic and anionic dye removal, Cleaner Engineering and Technology, 2022 Arachis hypogaea shell – An approach towards waste utilization for cationic and anionic dye removal .
  45. J.B. Mathangi and M. Helen Kalavathy, A comparative study of carbon nanotube characteristics synthesized from various biomass precursors through hydrothermal techniques and their potential applications, Chemical Engineering Communications, 2022 A comparative study of carbon nanotube characteristics synthesized from various biomass precursors through hydrothermal techniques and their potential applications (1) : pp127-139 .
  46. K. Chithra, V.K. Shunmughanaathan, S. Karthik and K. Srihari, Enhanced energy efficient routing scheme based ant colony optimization, Journal of Intelligent and Fuzzy Systems, 2022 Enhanced energy efficient routing scheme based ant colony optimization (4) : pp4975-4985 .
  47. K. Raj, P. Vellaichamy, V. Ramalingam and M. Chaturvedi, Parametric studies on solidification of phase change material inside a cylindrical container toward achieving optimal energy efficiency, Environmental Progress and Sustainable Energy, 2022 Parametric studies on solidification of phase change material inside a cylindrical container toward achieving optimal energy efficiency (6) .
  48. K. Sivagami, K.V. Kumar, P. Tamizhdurai, D. Govindarajan, M. Kumar and I. Nambi, Conversion of plastic waste into fuel oil using zeolite catalysts in a bench-scale pyrolysis reactor, RSC Advances, 2022 Conversion of plastic waste into fuel oil using zeolite catalysts in a bench-scale pyrolysis reactor (13) : pp7612-7620 .
  49. K.V. Radha, Performance and modeling studies of rotating biological contactor for treatment of vegetable oil wastewater: (Studies on modeling of fabricated rotating biological contactor), Environmental Quality Management, 2022 Performance and modeling studies of rotating biological contactor for treatment of vegetable oil wastewater: (Studies on modeling of fabricated rotating biological contactor) .
  50. K.V. Radha and L. Balajee, Strategic approach on flow characteristics of magnetic nano adsorbent on treatment of dye wastewater, Environmental Quality Management, 2022 Strategic approach on flow characteristics of magnetic nano adsorbent on treatment of dye wastewater (1) : pp13-25 .
  51. K.V. Radha, D. Patel, N. Kumar and T. Devasena, Investigation of Eco-friendly Corrosion Inhibitor for Low Carbon Steel Using Extract of Physalis Minima Leaves, Journal of Bio- and Tribo-Corrosion, 2022 Investigation of Eco-friendly Corrosion Inhibitor for Low Carbon Steel Using Extract of Physalis Minima Leaves (2) .
  52. K.V. Radha, V. Gopalakrishnan and A. Jayakumar, Experimental and theoretical validation of nano filters fabricated through green synthesized silver nanoparticles, Polymers from Renewable Resources, 2022 Experimental and theoretical validation of nano filters fabricated through green synthesized silver nanoparticles .
  53. L. Ramasamy and L.R. Miranda, Surface-Modified Adsorbent from Artocarpus heterophyllus Lam Biomass to Confine Reactive Red 194 in Real and Synthetic Effluents: Kinetics and Equilibrium Study, Adsorption Science and Technology, 2022 Surface-Modified Adsorbent from Artocarpus heterophyllus Lam Biomass to Confine Reactive Red 194 in Real and Synthetic Effluents: Kinetics and Equilibrium Study .
  54. M. Chandrasekaran and K. Chithra, Optimization studies on bio-oil yield using microwave-assisted pyrolysis of bio-sludge, Biofuels, 2022 Optimization studies on bio-oil yield using microwave-assisted pyrolysis of bio-sludge (10) : pp1165-1171 .
  55. N. Arumugam and P. Thangavelu, Purification and anticancer activity of glutaminase and urease free intracellular L-asparaginase from Chaetomium sp., Protein Expression and Purification, 2022 Purification and anticancer activity of glutaminase and urease free intracellular L-asparaginase from Chaetomium sp. .
  56. N. Arumugam, M.K. Shanmugam and P. Thangavelu, Purification and anticancer activity of glutaminase and urease-free l-asparaginase from novel endophyte Chaetomium sp, Biotechnology and Applied Biochemistry, 2022 Purification and anticancer activity of glutaminase and urease-free l-asparaginase from novel endophyte Chaetomium sp (5) : pp2161-2175 .
  57. N. Premalatha and L.R. Miranda, A magnetic separable 3D hierarchical BiOI/rGO/Fe3O4 catalyst for degradation of Rhodamine B under visible light: Kinetic studies and mechanism of degradation, Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 2022 A magnetic separable 3D hierarchical BiOI/rGO/Fe3O4 catalyst for degradation of Rhodamine B under visible light: Kinetic studies and mechanism of degradation .
  58. N. Premalatha, P. Rajalakshmi and L.R. Miranda, Photocatalytic degradation of Rhodamine B over TiO2/g-C3N4 and immobilized TiO2/g-C3N4 on stainless steel wire gauze under UV and visible light: A detailed kinetic analysis and mechanism of degradation, Reaction Kinetics, Mechanisms and Catalysis, 2022 Photocatalytic degradation of Rhodamine B over TiO2/g-C3N4 and immobilized TiO2/g-C3N4 on stainless steel wire gauze under UV and visible light: A detailed kinetic analysis and mechanism of degradation (2) : pp1031-1046 .
  59. N. Ramanathan RM, B. N and C. K, Biogas from confectionery wastewater with the application of ultrasound pre-treatment, Energy Sources, Part A: Recovery, Utilization and Environmental Effects, 2022 Biogas from confectionery wastewater with the application of ultrasound pre-treatment (1) : pp2309-2320 .
  60. P. Arumugam, P. Vellaichamy, V. Ramalingam, S. Arun Prakash and V. Antony Aroul Raj, A pathway towards healthy and naturally ventilated indoor built environment through phase change material and insulation techniques for office buildings in India, Proceedings of the Institution of Mechanical Engineers, Part A: Journal of Power and Energy, 2022 A pathway towards healthy and naturally ventilated indoor built environment through phase change material and insulation techniques for office buildings in India (3) : pp555-574 .
  61. P. Arumugam, V. Ramalingam and P. Vellaichamy, Optimal positioning of phase change material and insulation through numerical investigations to reduce cooling loads in office buildings, Journal of Energy Storage, 2022 Optimal positioning of phase change material and insulation through numerical investigations to reduce cooling loads in office buildings .
  62. P. Arumugam, V. Ramalingam and P. Vellaichamy, Effective PCM, insulation, natural and/or night ventilation techniques to enhance the thermal performance of buildings located in various climates – A review, Energy and Buildings, 2022 Effective PCM, insulation, natural and/or night ventilation techniques to enhance the thermal performance of buildings located in various climates – A review .
  63. P. Asaithambi, M.B. Yesuf, R. Govindarajan, N.M. Hariharan, P. Thangavelu and E. Alemayehu, A Review of Hybrid Process Development Based on Electrochemical and Advanced Oxidation Processes for the Treatment of Industrial Wastewater, International Journal of Chemical Engineering, 2022 A Review of Hybrid Process Development Based on Electrochemical and Advanced Oxidation Processes for the Treatment of Industrial Wastewater .
  64. P. Asaithambi, M.B. Yesuf, R. Govindarajan, N.M. Hariharan, P. Thangavelu and E. Alemayehu, Distillery industrial wastewater(DIW) treatment by the combination of sono(US), photo(UV) and electrocoagulation(EC) process, Journal of Environmental Management, 2022 Distillery industrial wastewater(DIW) treatment by the combination of sono(US), photo(UV) and electrocoagulation(EC) process .
  65. P. Rajagopal, K. Chithra, S. Ajith and S.V. Prasad, Optimization of pharmaceutical wastewater treatment by electrocoagulation and dual coagulation, Water and Environment Journal, 2022 Optimization of pharmaceutical wastewater treatment by electrocoagulation and dual coagulation (3) : pp525-540 .
  66. P. Thangavelu, Parametric optimization of a coiled agitated vessel with TiO2/water nanofluid, International Journal of Chemical Reactor Engineering, 2022 Parametric optimization of a coiled agitated vessel with TiO2/water nanofluid (2) : pp171-182 .
  67. R. Lakshmidevi, N. Nagendra Gandhi and K. Muthukumar, Bioelectricity and bioactive compound productionin an algal-assisted microbial fuel cell with immobilized bioanode, Biomass Conversion and Biorefinery, 2022 Bioelectricity and bioactive compound productionin an algal-assisted microbial fuel cell with immobilized bioanode (8) : pp3457-3473 .
  68. R.D.J. Rufina and P. Thangavelu, CdS-deposited titania nanotubes array heterostructures and its investigation for photocatalytic application under visible light, Bulletin of Materials Science, 2022 CdS-deposited titania nanotubes array heterostructures and its investigation for photocatalytic application under visible light (4) .
  69. V. Ragunathan and C. K, Sequential microwave-ultrasound-assisted silver nanoparticles synthesis: A swift approach, their antioxidant, antimicrobial, and in-silico studies, Journal of Molecular Liquids, 2022 Sequential microwave-ultrasound-assisted silver nanoparticles synthesis: A swift approach, their antioxidant, antimicrobial, and in-silico studies .