Reaction mechanisms: radical and radical ion reactions

Uta Wille

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Which side-reactions compromise nitroxide mediated polymerization?

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Polym. Chem., 2013, 4, 3744
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New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties

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Polym. Chem., 2022, 13, 3304
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Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers

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Phys. Chem. Chem. Phys., 2016, 18, 24663
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Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative—a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies

Krishna Murthy Potla, Yahya I Asiri, Nannapaneni Usha Rani, Francisco A. P. Osório, Clodoaldo Valverde, Murugesan Raja, Sanja J. Armaković and Stevan Armaković

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The role of peroxyl radicals in polyester degradation – a mass spectrometric product and kinetic study using the distonic radical ion approach

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Phys. Chem. Chem. Phys., 2015, 17, 9212
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New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation

Richmond Lee and Michelle L. Coote

Phys. Chem. Chem. Phys., 2013, 15, 16428
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Oxidation of 4-substituted TEMPO derivatives reveals modifications at the 1- and 4-positions

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Pulsed laser polymerisation studies of methyl methacrylate in the presence of AlCl3 and ZnCl2 – evidence of propagation catalysis

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Polym. Chem., 2017, 8, 5948
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Remarkable colorimetric sensing behavior of pyrazole-based chemosensor towards Cu(ii) ion detection: synthesis, characterization and theoretical investigations

Nagaraj Nayak, Kollur Shiva Prasad, Renjith Raveendran Pillai, Stevan Armaković and Sanja J. Armaković

RSC Adv., 2018, 8, 18023
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Solvent-induced competing processes in polycarbonate degradation: depolymerization, chain scission, and branching/crosslinking

Mengqi Sun, Zhen Xu, Nuwayo Eric Munyaneza, Yue Zhang, Carlos Posada and Guoliang Liu

Polym. Chem., 2023, 14, 1915
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Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins

Kai Riedmiller, Patrick Reiser, Elizaveta Bobkova, Kiril Maltsev, Ganna Gryn'ova, Pascal Friederich and Frauke Gräter

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Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions

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Digital Discovery, 2024, 3, 919
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Using ionic liquids to reduce energy consumption for carbon fibre production

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Recycling and depolymerisation of poly(ethylene terephthalate): a review

Mengjin Wang, Yaoqin Li, Lin Zheng, Tao Hu, Ming Yan and Chonggang Wu

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The fate of plastic in the ocean environment – a minireview

Chloe Wayman and Helge Niemann

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Exploring the influence of free radicals on photolytic removal of nadolol from water: Mechanism of degradation and toxicity of intermediates

Andrijana Bilić, Maria M. Savanović, Stevan Armaković, Dragana D. Četojević-Simin, Branislava Srđenović Čonić, Nebojša Kladar and Sanja J. Armaković

Front. Environ. Sci., 2023, 11
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Insight into the reactive properties of newly synthesized 1,2,4-triazole derivative by combined experimental (FT-IR and FR-Raman) and theoretical (DFT and MD) study

Y. Sheena Mary, Fatmah A.M. Al-Omary, Gamal A.E. Mostafa, Ali A. El-Emam, P.S. Manjula, B.K. Sarojini, B. Narayana, Stevan Armaković, Sanja J. Armaković and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1141, 542
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An analysis of structural and spectroscopic signatures, the reactivity study of synthetized 4,6-dichloro-2-(methylsulfonyl)pyrimidine: A potential third-order nonlinear optical material

P. Krishna Murthy, Clodoaldo Valverde, V. Suneetha, Stevan Armaković, Sanja J. Armaković, N. Usha Rani and N. Venkatasubba Naidu

Journal of Molecular Structure, 2019, 1186, 263
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Biofilm-influenced weathering of polypropylene films submerged in field samples from freshwater and marine ecosystems

Kerry Candlen, Gregory Reimonn, Md. Akiful Haque, Olivia Hosterman and Wan-Ting Chen

Journal of Environmental Chemical Engineering, 2024, 12, 112284
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Initiation Chemistries in Hydrocarbon (Aut)Oxidation

Lakshmanan Sandhiya and Hendrik Zipse

Chemistry A European J, 2015, 21, 14060
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Volatile Products of the Autoxidation of Poly(ethylenimine) in CO2 Sorbents

Joan Racicot, Sichi Li, Abigayle Clabaugh, Cassandra Hertz, Sneha A. Akhade, Eric W. Ping, Simon H. Pang and Miles A. Sakwa-Novak

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Molecular structure, optoelectronic properties, spectroscopic (FT-IR, FT-Raman and UV–Vis), H-BDE, NBO and drug likeness investigations on 7, 8-benzocoumarin-4-acetic acid (7BAA)

Seema S. Khemalapure, Vinay S. Katti, Chidanandayya S. Hiremath, Mahantesha Basanagouda, Sudhir M. Hiremath, Sanja J. Armaković and Stevan Armaković

Journal of Molecular Structure, 2019, 1195, 815
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Ag5 nanoclusters with dual catalytic antiradical activities

Iria R. Arias, David Buceta, Giampaolo Barone, María C. Giménez-López, Héctor Lozano, Massimo Lazzari and M. Arturo López-Quintela

Journal of Colloid and Interface Science, 2022, 628, 437
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Spectral characterization, thermochemical studies, periodic SAPT calculations and detailed quantum mechanical profiling various physico-chemical properties of 3,4-dichlorodiuron

K. Haruna, Veena S. Kumar, Sanja J. Armaković, Stevan Armaković, Y. Sheena Mary, Renjith Thomas, Saheed A. Popoola, A.R. Almohammedi, M.S. Roxy and A.A. Al-Saadi

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 228, 117580
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Silicon-carbide (SiC) nanocrystal as technology and characterization and its applications in photo-stabilizers of Teflon

Raghda Alsayed, Dina S. Ahmed, Amani Husain, Mohammed Al-Baidhani, Mohammed Al-Mashhadani, Alaa A. Rashad, Muna Bufaroosha and Emad Yousif

Materials Science for Energy Technologies, 2023, 6, 166
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Spectroscopic and reactive properties of a newly synthesized quinazoline derivative: Combined experimental, DFT, molecular dynamics and docking study

Adel S. El-Azab, Y. Shyma Mary, Y. Sheena Mary, C. Yohannan Panicker, Alaa A.-M. Abdel-Aziz, Menshawy A. Mohamed, Stevan Armaković, Sanja J. Armaković and Christian Van Alsenoy

Journal of Molecular Structure, 2017, 1134, 863
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Synthesis and spectroscopic study of three new oxadiazole derivatives with detailed computational evaluation of their reactivity and pharmaceutical potential

Y. Sheena Mary, Pankaj B. Miniyar, Y. Shyma Mary, K.S. Resmi, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, Renjith Thomas and B. Sureshkumar

Journal of Molecular Structure, 2018, 1173, 469
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Color as a tool for quantitative analysis of heterogeneous polymer degradation

M. Spencer, W. Fuchs, Y. Ni, D. Li, M.R. Pallaka, A. Arteaga and L.S. Fifield

Materials Today Chemistry, 2023, 29, 101417
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Vegetal Polyphenol Extracts as Antioxidants for the Stabilization of PLA: Toward Fully Biobased Polymer Formulation

Luna Valero, Mael Gainche, Cécile Esparcieux, Florence Delor-Jestin and Haroutioun Askanian

ACS Omega, 2024
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Reaction of Aromatic Peroxyl Radicals with Alkynes: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach

Cong H. Li, George N. Khairallah, Adrian K. Y. Lam, Richard A. J. O'Hair, Benjamin B. Kirk, Stephen J. Blanksby, Gabriel da Silva and Uta Wille

Chemistry An Asian Journal, 2013, 8, 450
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Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Shargina Beegum, Y. Sheena Mary, Y. Shyma Mary, Renjith Thomas, Stevan Armaković, Sanja J. Armaković, Jan Zitko, Martin Dolezal and C. Van Alsenoy

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 224, 117414
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Flow characteristics of degraded polypropylene-co-ethylene kaolin composite extruded at different temperatures and extrusion cycles using single-screw extruder

Nor Azura Abdul Rahim, Zulkifli Mohamad Ariff, Jalilah Abd Jalil and Azlan Ariffin

Iran Polym J, 2021, 30, 1201
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Plastic recycling: Challenges and opportunities

Pradeep Sambyal, Parisa Najmi, Devansh Sharma, Ehsan Khoshbakhti, Hadi Hosseini, Abbas S. Milani and Mohammad Arjmand

Can J Chem Eng, 2025, 103, 2462
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Mass Spectrometric and Computational Studies on the Reaction of Aromatic Peroxyl Radicals with Phenylacetylene Using the Distonic Radical Ion Approach

George N. Khairallah, Richard A. J. O’Hair and Uta Wille

J. Phys. Chem. A, 2014, 118, 3295
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Towards the new heterocycle based molecule: Synthesis, characterization and reactivity study

P. Krishna Murthy, Y. Sheena Mary, V. Suneetha, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, L. Giri, P.A. Suchetan and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1137, 589
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Influence of spin finish on degradation, functionalization and long-term storage of polyethylene terephthalate fabrics dedicated to ligament prostheses

Tuan Ngoc Nguyen, Andre Rangel, David W. Grainger and Véronique Migonney

Sci Rep, 2021, 11
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Supramolecular architecture of 5-bromo-7-methoxy-1-methyl-1H-benzoimidazole.3H2O: Synthesis, spectroscopic investigations, DFT computation, MD simulations and docking studies

P. Krishna Murthy, M. Smitha, Y. Sheena Mary, Stevan Armaković, Sanja J. Armaković, R. Sreenivasa Rao, P.A. Suchetan, L. Giri, Rani Pavithran and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1149, 602
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Degradation of polypropylene random copolymer in aqueous solution of chlorine dioxide: Effect of crystalline structure and morphology

Rohollah Shamizade and Gholamreza Pircheraghi

Polymer Degradation and Stability, 2025, 241, 111540
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Reaction model describing antioxidant depletion in polyethylene–clay nanocomposites under thermal aging

Iftekhar Ahmad, Christopher Y. Li, Y. Grace Hsuan and Richard A. Cairncross

Polymer Degradation and Stability, 2014, 110, 318
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Spin Trapping Analysis of Radical Intermediates on the Thermo-Oxidative Degradation of Polypropylene

Thu Anh Nguyen, Hui Ming Lim, Kenji Kinashi, Wataru Sakai, Naoto Tsutsumi, Satoko Okubayashi, Satoru Hosoda and Tetsu Sato

Polymers, 2022, 15, 200
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Protective action of lemongrass essential oil on mucilage from chia (Salvia hispanica) seeds

Francesca Cuomo, Silvio Iacovino, Maria Cristina Messia, Pasquale Sacco and Francesco Lopez

Food Hydrocolloids, 2020, 105, 105860
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The current progress of tandem chemical and biological plastic upcycling

Yifeng Hu, Yuxin Tian, Chenghao Zou and Tae Seok Moon

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Investigation of reactive and spectroscopic properties of oxobutanoic acid derivative: Combined spectroscopic, DFT, MD and docking study

Y. Sheena Mary, Y. Shyma Mary, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, B. Narayana, B.K. Sarojini and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1148, 266
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Structural, spectroscopic, and in silico studies of 3-(dimethylamino)-1-(thiophen-2-yl)propan-1-ol: A potential antidepressant agent

Nuthalapati Poojith, Madhuprasad Kigga, J. John Rose, Krishna Murthy Potla, Suneetha Vankayalapati, Sampath Chinnam, Suchetan Parameshwar Adimoole and Renjith Raveendran Pillai

Journal of Molecular Structure, 2022, 1250, 131859
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Sustainable chemical upcycling of waste polyolefins by heterogeneous catalysis

Mingyu Chu, Weilin Tu, Shuangqiao Yang, Congyang Zhang, Qingye Li, Qiao Zhang and Jinxing Chen

SusMat, 2022, 2, 161
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Biodegradation of Polymers: Stages, Measurement, Standards and Prospects

Rafael Resende Assis Silva, Clara Suprani Marques, Tarsila Rodrigues Arruda, Samiris Cocco Teixeira and Taíla Veloso de Oliveira

Macromol, 2023, 3, 371
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Prooxidant activity of phenolic stabilizers in polyolefins during accelerated photooxidation

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Structural, biological and in-silico study of quinoline-based chalcogensemicarbazones

Olivera R. Klisurić, Sanja J. Armaković, Stevan Armaković, Sanja Marković, Tamara R. Todorović, Gustavo Portalone, Katarina Novović, Jelena Lozo and Nenad R. Filipović

Journal of Molecular Structure, 2020, 1203, 127482
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Insight into natural ageing of historic baltic amber objects by untargeted metabolomics approach

Xingping LI, Weiwei SI, Qi Liu, Yi Zhou and Qinghui LI

Journal of Cultural Heritage, 2024, 67, 470
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Recent Advances in Polymer Recycling: A Review of Chemical and Biological Processes for Sustainable Solutions

Damián Peti, Jozef Dobránsky and Peter Michalík

Polymers, 2025, 17, 603
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Crystal structure determination and computational studies of 1,4-dihydropyridine derivatives as selective T-type calcium channel blockers

Miyase Gözde Gündüz, Sanja J. Armaković, Cagatay Dengiz, Muhammad Nawaz Tahir and Stevan Armaković

Journal of Molecular Structure, 2021, 1230, 129898
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Plasma-induced Polymerization and Grafting of Acrylic Acid on the Polypropylene Nonwoven Fabric Using Pulsed Underwater Diaphragm Electrical Discharge

Dušan Kováčik, Petra Šrámková, Patrícia Multáňová, Monika Stupavská, Seyedehneda Siadati, Pavol Ďurina and Anna Zahoranová

Plasma Chem Plasma Process, 2024, 44, 983
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Spectroscopic analysis of 8-hydroxyquinoline derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

B. Sureshkumar, Y Sheena Mary, K.S. Resmi, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, C. Van Alsenoy, B. Narayana and S. Suma

Journal of Molecular Structure, 2018, 1156, 336
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FTIR, Weight, and Surface Morphology of Poly(vinyl chloride) Doped with Tin Complexes Containing Aromatic and Heterocyclic Moieties

Anaheed A. Yaseen, Emad Yousif, Emaad T. B. Al-Tikrity, Gamal A. El-Hiti, Benson M. Kariuki, Dina S. Ahmed and Muna Bufaroosha

Polymers, 2021, 13, 3264
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Effects of Heat and Gamma-rays on Mechanical and Dielectric Properties of Cross-linked Polyethylene

Yu Miyazaki, Naoshi Hirai and Yoshimichi Ohki

IEEE Trans. Dielect. Electr. Insul., 2020, 27, 1998
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Study of the properties for stabilized polyacrylonitrile thermally treated in air

V. V. Kozlov, A. A. Vasilev, I. G. Gorichev, A. Т. Kalashnik, V. G. Kostishin, F. S. Tabarov, В. S. Godaev and М. A. Sitnov

Zavod. lab., Diagn. mater., 2021, 87, 30
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Thermal stability of styrene block copolymers for nuclear applications

Traian Zaharescu, Tunde Borbath, Istvan Borbath, Elena Simion and Radu Mirea

Radiation Physics and Chemistry, 2024, 223, 111828
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Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Renjith Thomas, Mossaraf Hossain, Y. Sheena Mary, K.S. Resmi, Stevan Armaković, Sanja J. Armaković, Ashis Kumar Nanda, Vivek Kumar Ranjan, G. Vijayakumar and C. Van Alsenoy

Journal of Molecular Structure, 2018, 1158, 156
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Photothermally-driven thermo-oxidative degradation of low density polyethylene: heterogeneous heating plus a complex reaction leads to homogeneous chemistry

Gabriel Firestone, Honglu Huang, Jason R Bochinski and Laura I Clarke

Nanotechnology, 2019, 30, 475706
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Synthesis, conformational, characterization and reactivity study of 1,7-bis(4-bromophenyl)heptane-1,7-dione

P. Krishna Murthy, V. Suneetha, M. Smitha, Y. Sheena Mary, Stevan Armaković, Sanja J. Armaković, R. Sreenivasa Rao, P.A. Suchetan, Abdulaziz A. Al-Saadi and Rani Pavithran

Journal of Molecular Structure, 2019, 1175, 269
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PET mechanical recycling. A new principle for chain extender introduction

Alina Vozniak, Ramin Hosseinnezhad, Iurii Vozniak and Andrzej Galeski

Sustainable Materials and Technologies, 2024, 40, e00886
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Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations

Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković, Rohitash Yadav, Ismail Celik, Pratap Mane and Brahmananda Chakraborty

Journal of Molecular Liquids, 2021, 335, 116192
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Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics

Krishna Murthy Potla, Poojith Nuthalapati, Jahnavi Thokala Sasi Mohan, Francisco A. P. Osório, Clodoaldo Valverde, Suneetha Vankayalapati, Suchetan Parameshwar Adimule, Sanja J. Armaković, Stevan Armaković and Y. Sheena Mary

ACS Omega, 2024
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Soft ionization mass spectroscopy: Insights into the polymerization mechanism

Alexander H. Soeriyadi, Michael R.Whittaker, Cyrille Boyer and Thomas P. Davis

J. Polym. Sci. A Polym. Chem., 2013, 51, 1475
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Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative

Kollur Shiva Prasad, Nagaraj Nayak, Renjith Raveendran Pillai, Stevan Armaković and Sanja J. Armaković

Journal of Molecular Structure, 2017, 1147, 121
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Structure and Thermal Properties of Polyurethanes Synthesized from Cardanol Diol

Wissawat Sakulsaknimitr, Supa Wirasate, Kasem Pipatpanyanugoon and Pornpen Atorngitjawat

J Polym Environ, 2015, 23, 216
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Modification of benzoxazole derivative by bromine-spectroscopic, antibacterial and reactivity study using experimental and theoretical procedures

V.V. Aswathy, Sabiha Alper-Hayta, Gözde Yalcin, Y. Sheena Mary, C. Yohannan Panicker, P.J. Jojo, Fatma Kaynak-Onurdag, Stevan Armaković, Sanja J. Armaković, Ilkay Yildiz and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1141, 495
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Investigation of the Oxidative Degradation of the Synthetic Fuel Oxymethylene Dimethyl Ether

Innokentij Bogatykh, Thomas Osterland, Hendrik Stein and Thomas Wilharm

Energy Fuels, 2020, 34, 3357
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New quinolone derivative: Spectroscopic characterization and reactivity study by DFT and MD approaches

P.K. Ranjith, Y. Sheena Mary, C. Yohannan Panicker, P.L. Anto, Stevan Armaković, Sanja J. Armaković, Robert Musiol, Josef Jampilek and C. Van Alsenoy

Journal of Molecular Structure, 2017, 1135, 1
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Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity

Sanja J. Armaković, Stevan Armaković, Dragana D. Četojević-Simin, Filip Šibul and Biljana F. Abramović

Environmental Pollution, 2018, 233, 916
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Microplastic and nanoplastic pollution: Assessing translocation, impact, and mitigation strategies in marine ecosystems

Faheem Nawaz, Zia Ul Islam, Sadaf Aslam Ghori, Anila Bahadur, Hamid Ullah, Maqsood Ahmad and Ghulam ullah Khan

Water Environment Research, 2025, 97
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Concentration and solvent dependent SERS, DFT, MD simulations and molecular docking studies of a thioxothiazolidine derivative with antimicrobial properties

Y. Sheena Mary, Y. Shyma Mary, Stevan Armaković, Sanja J. Armaković, Martin Krátký, Jarmila Vinsova, Cecilia Baraldi and Maria Cristina Gamberini

Journal of Molecular Liquids, 2021, 329, 115582
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Synthesis, spectroscopic analyses, chemical reactivity and molecular docking study and anti-tubercular activity of pyrazine and condensed oxadiazole derivatives

Abdul-Malek S. Al-Tamimi, Y. Sheena Mary, Pankaj B. Miniyar, Lamya H. Al-Wahaibi, Ali A. El-Emam, Stevan Armaković and Sanja J. Armaković

Journal of Molecular Structure, 2018, 1164, 459
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Mechanical and Thermal Degradation-Related Performance of Recycled LDPE from Post-Consumer Waste

Miroslav Müller, Viktor Kolář and Rajesh Kumar Mishra

Polymers, 2024, 16, 2863
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Optimization of Thermal Stability of High-Density Polyethylene Composite Using Antioxidant, Carbon Black and Nanoclay Addition by a Central Composite Design Method: X-ray Diffraction and Rheological Characterization

Alaleh Vaghef Koodehi and Ahmad Dadvand Koohi

Journal of Macromolecular Science, Part B, 2018, 57, 660
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Modifications of Polymers through the Addition of Ultraviolet Absorbers to Reduce the Aging Effect of Accelerated and Natural Irradiation

Gamal A. El-Hiti, Dina S. Ahmed, Emad Yousif, Omar S. A. Al-Khazrajy, Mustafa Abdallh and Saud A. Alanazi

Polymers, 2021, 14, 20
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Aqueous hydrogen peroxide-induced degradation of polyolefins: A greener process for controlled-rheology polypropylene

Graeme Moad, Ian J. Dagley, Jana Habsuda, Christopher J. Garvey, Guoxin Li, Lance Nichols, George P. Simon and Maria Rossella Nobile

Polymer Degradation and Stability, 2015, 117, 97
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Detection of degradation markers from polymer surfaces by a novel SERS-based strategy

Manuel Gómez, Daniela Reggio and Massimo Lazzari

Talanta, 2019, 191, 156
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Synthesis, characterization and computational studies of semicarbazide derivative

M. Muthukkumar, T. Bhuvaneswari, G. Venkatesh, C. Kamal, P. Vennila, Stevan Armaković, Sanja J. Armaković, Y. Sheena Mary and C. Yohannan Panicker

Journal of Molecular Liquids, 2018, 272, 481
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Unraveling the Cause for the Unusual Processing Behavior of Poly(Butylene Succinate). Part 2. The Effect of Synthesis on the Processing Stability of Poly(Butylene Succinate)

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Chemistry A European J, 2019, 25, 8604
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