CURRICULUM VITAE



493839536830Personal profile: Current Address:Permanent Address:Department of Chemistry, 951, V. P. Koil Street,Indian Institute of Technology Bombay, Thanjavur-613009,Powai, Mumbai-400076, India. Tamilnadu, India.Phone: +91-(0)22-2576-7183Email address:rajaraman@chem.iitb.ac.in, gopalan.rajaraman@---------------------------------------------------------------------------------------------------------------------Name: Gopalan Rajaraman Date of Birth:03-04-1979 Sex:Male Nationality:Indian.---------------------------------------------------------------------------------------------------------------------Education:Doctor of Philosophy (Ph.D) in Chemistry (2001-2004). Department of Chemistry, The University of Manchester, Manchester, U.KMaster of Science (M.Sc) in Chemistry (1999-2001) First class with distinction (76.1%) from Department of Chemistry, Bharathidasan University, Trichirappalli, India.Bachelor of Science (B.Sc) in Chemistry (1996-1999) First class with Distinction (86.68%) from Rajah Serfoji Government College, Thanjavur, India.Scientific Career:Main goal of our research group is to understand the structure, properties and reactivity of metal complexes/clusters possessing unpaired electrons (open-shell systems). The activity diverge essentially into two components (i) studies on molecular nano magnets (ii) modelling reactivity of metal mediated catalytic reactions (biomimic/enzymes). The research group comprising fourteen students including post-docs, PhD students and graduate students who are engaged primarily in these two aspects. Scholarly interests:Computational inorganic chemistry, magnetism and materials science, surface chemistry, spectroscopy, reaction modelling in inorganic and bioinorganic chemistry, enzyme modelling, QM/MM.Publications:(See attached list)Total of 208 publications (from 2003 to till date) in the leading academic journals, including. Nature Commun.(2),Chem. Sci. (6),Proc. Nat. Acad. Sci. (1), Angew. Chem. Int. Ed.(10), J. Am. Chem. Soc. (3), Chem. Commun. (14), Chem. Eur. J. (31), Adv. Mater. (1), Phys. Review. B. (1), Dalton Trans. (36), Inorg. Chem. (44), Eur. J. Inorg. Chem. (6), J. Comp. Chem. (1). Chem. Phys. Lett. (1), J. Phys. Org. Chem (1), Polyhedron (4), J. Mat. Chem (1), Chem. Cat. Chem. (1), J. Phys. Chem. C (1), Phys. Chem. Chem. Phys (5), Rsc Adv. (4).Theo. Chem. Acc.(1),ZAAC (1), Inorganics (1), Coord.Chem. Rev. (1), Theo. Chem. (1) , Nanoscale (1),Mater. Horiz. (1) ,Front Chem.(1) ,and supper lattices, microst. (1) ,J. Org. Chem (1), J.Indian Chem. Soc. (1), Chem. Asian J. (2), ACS Catal. (1), J. Chem. Sci. (1), Enrique Colacio inorg. Chem. Front (1) and Chem. Eur. J. (1), ISr. J. Chem.(1) and these are cited by ca. 5841 articles so far with an h-index of 43. Academic years:3rd December - 2018 – till now: Professor,Department of Chemistry, IIT Bombay.September - 2014- November 2018: Associate professor, Department of Chemistry, IIT Bombay.December 2009-Aug-2014: Assistant professor, Department of Chemistry, IIT-Bombay.2007- 2009: Marie-Curie postdoctoral research: Prof. D. Gatteschi, Prof. R. Sessoli and Prof. A. Caneschi, University of Florence, Florence, Italy.2005-2007: Postdoctoral research: Prof. P. Comba, University of Heidelberg, Heidelberg, Germany.2001-2004: PhD, research project: Prof. R. E. P. Winpenny and Dr. E. J. L. McInness, University of Manchester, Manchester, U.K.Summary Research highlightsMain goal of our research group is to understand the structure, properties and reactivity of metal complexes/clusters possessing unpaired electrons (open-shell systems). The activity diverge essentially into two components (i) studies on molecular nano magnets (ii) reaction modelling for open shell transition metal mediated reactions. The research group comprising fourteen students including post-docs, PhD students and graduate students are engaged primarily in these two aspects. A list of projects which are completed/ongoing in our group is listed below List of projects guided at IIT Bombay. M.Sc projects completed“DFT studies on magnetic exchange interactions in dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes” by N. Tibrewal, 2010. “Mechanistic study of Iron promoted ortho-hydroxylation of aromatic compounds” A. Kaushik, 2011.“Density functional theory studies on dinuclear {MnIIICuII} and tetranuclear {MnIII2CuII2} single molecule magnets” by B. Das, 2011.“Magnetic properties of {Mn2Gd} and {Mn2Gd2} butterfly complexes – A computational study”. P. Remya, 2011 (IRCC-Internship from Amrita Vishwa Vidyapeetham). “Mechanistic insights on the oxygen transfer reactions of manganese(III/IV)-oxo complexes: A DFT exploration” by A. Raju , 2012Computational studies on Enodhedral Fullrenes Gd@C82 and Gd@C79N as Magnetic memories” by N. Yadav, 2012“Mechanistic studies on the demethylation of DNA by iron-2-oxoglutarate-dependent oxygenase protein” by A. Neema, 2012“Computational Approach to New Generation Molecular Nano Magnets” by Aparna G. Nair, (IRCC-Internship from Amrita Vishwa Vidyapeetham). 2012“Double exchange in mixed valance complexes” by Soumen Ghosh, 2013 “Mechanism of catalytic reaction by dinuclear Chromium pincer complex” Sayan Ghosh, 2013 “ Probing the exchange coupling in {Cu-Re} Pairs” by V. Archana ((IRCC-Internship from Amrita Vishwa Vidyapeetham). 2013“DFT studies on mechanism of Fe-nitrene mediated C-H activation reactions” by Prashi Badkur, 2014.“Mechanistic studies of methane activation by dinuclear highvalent iron-oxo complexes” Asmita Singha, 2014.“DFT studies on mechanism of Fe(IV)-Oxo mediated catalytic transformations” by Pooja Agarwal, Completed 2015.“Mechanism of Magnetic coupling in Anisotropyic {LnCu} complexes”by Faizan Ahamad, Completed 2015.“Computational studies on nanomagnets” by Rahul Sehgal,Completed 2015“Exploring Single molecule toroics in lanthanide clusters” by Mehak priya, Completed 2016.“Calculation of ZFS of transition metal clusters” by Movva Parishudda Babu, Completed 2016. "Computational studies on lanthanide SIMs" by Shwetali SinkarCompleted by 2017 "Computational exploration of reaction mechanism of metal mediated catalytic reactions" by Soumak ghoshCompleted by 2017“Mechanistic study of C-H bond amination by Iron(III) iminyl complex: A DFT Investigation” by Sanket Nayak Completed by 2017.“Single Ion Magnets Using Lanthanides and Transition Metals” by Radhika Gupta. Completed by 2018.“Control of Magnetic Anisotropy through an External Electric Field”by Sahil Dhingra. Completed by 2018.“Mechanistic study of C-H bond activation by Iron(II)-Nitroxido? complexes: A DFT investigation” byPrateeti Hazarika.“Nucleophilic deformylation reaction by copper superoxide complex:?A computational investigation”by Md?Ashraful?Islam“Theoretical Studies on the Electronic Structure, Bonding and Reactivity of MnIV-Hydroperoxo Complexes.” by Shivani Choudhary.“Understaing the Nucleophilic reactivity of Dinuclear ( CuNiO2 ) complex.” by Gurjot Singh.“Understanding the magnetic properties of Mn6Cr cluster in HOPG surface.”byRajdeep Paul.“ Probing the Mechanism of formation of Fe(V)=O species.”by Shruti Moorthy.“Effect of oriented external electric field on the reactivity of high valent Metal Oxo Species.” by Sourav Mondal.“Photoredox Catalysis by Luminescent Ce(III) complexes.” by Shivam Sawant.“Process Automation in study of Spin Vibronic Coupling in Molecular Magnets.” by Anindya Bakshi.“ Ab initio and DFT Investigation of 4d-Single Ion Magnets.” By Kunal Meshram.Ph.D. Completed“Computational approach to {3d-4f} Molecular Nano Magnets” by S. K Singh since July 2009. “Mechanistic aspects of non-heme iron catalysed reactions” by A. Ansari since January 2010.“Studies on {3d-4f} complexes” by T. Rajeshkumar, Since January, 2012.“Density functional studies on Lanthanide-radical interactions” by T. Gupta since July 2010.“New generation molecular magnets: Experiments and theory” by K R. Vignesh January, 2012.Under IITB-Monash program jointly with Prof. K. S. Murray of Monash University.“Development of Hybrid Inorganic-Organic thin films using Atomic and Molecular Layer Deposition” by D. Chowdhury. Jointly withProf. S. Sarkar, IIT-Bombay.“Studies on transition metal-radical interactions”by S. Tiwary, sinceJanuary, 2012.“Manganese mediated catalytic reactions” by B. Pandey, since January, 2012.“Molecular magents based on metallofullerenes” by M. K Singh since Jan, 2013.Ph.D. projects ongoing“Diiron-oxo intermediates in catalytic C-H activation” by M. Ansari, since July, 2013 (Integrated MSc-PhD)“Modelling atomistic structure of Molecular Magnets on Au(111) surface” by Rizwan Nabi, since July 2014. "Modelling Magnetic Anisotropy using Ab initio calculations" by Arup Sarkar,since July 2015."Modelling Metal mediate catalytic reactions using computational approach" by Ravi Kumar, since July 2015. “Modelling of metal meditaed enzymatic reactions” by Asmita Sen, since July 2016.“Understanding the lanthanide based molecular magnets by EPR and Computational Methods” by Abinash Swain since July 2016.“Modelling of Actinide based molecular magnets” by Sourav Dey since July 2016.“Modelling magnetic properties of Metal Organic Frameworks in their gas adsorption/storage applications” by Reshma Jose.“?Modeling of oxidation of water using high valent oxo iron species.” By Sunita Sharmasince July 2018.“Modelling Spintronics Devices” By Rupesh Tiwarisince July 2018.“Modelling photomagnetism using DFT and ab-initio Methods.” By Tanu Sharma since July 2018.“Synthesis and computational studies of 3d-4f assembly of the complex.” By Deepanshu Chauhan since July 2019.“Theoretical Studies on manganese oxo high valent catalytic mediated reactions.” By Nettem Chandra Sekhar since January 2020.“Modelling reactions using DFT and ab-initio methods”. By Purva since January 2020.Postdoctoral fellows Completed: “Computational approach to metal mediated catalytic reactions by high valant iron/manganese oxo complexes ” by Dr. M. Jaccob, Institute postdoctoral fellow since April, 2010 till April, 2011 (Currently faculty at Loyola college, Chennai)“Computational studies on AurF enzymes and related magnetic interactions” by Dr. Prabha Jayapal, research associate since July, 2010. (DST-Fast track fellow).“Computational studies on Methane monooxygenase enzyme” by Dr. Nidhi Vyas, DST fast-track fellow since May, 2012. “Modelling lanthanide based molecular magnets” Dr. Velmurugan, Institute postdoctoral fellow. Teaching: CH-578 Topics in Inorganic Chemistry - A new course on advances in Molecular Magnetism has been developed and taught for postgraduate and PhD students. (In Jan- 2010, Jan-2011, Jan-2012 and Jan-2013)CH-827 Group theory and Molecular orbital theory of Inorganic complexes taught for PhD students (In July 2010, July 2011, July 2012 and July 2013). CH-437 Transition metal Chemistry (Jan 2014, Jan 2015)CH-105 - First year undergraduate students, general Chemistry (July- 2014, July-2015, July-2016; July-2016 IIT-Goa)CH-002 – Inorganic Chemistry (July – 2016)CH-224 – Advance Co-ordination Chemistry (July – 2016)CH-224 – Advance Co-ordination Chemistry (January – 2019)Other courses taught: CH-117L - Chemistry lab for undergraduate students (IIT-B & IIT-Goa)CH-103T – Tutorial for undergraduate Chemistry course CH-103CH-105T - Tutorial for undergraduate Chemistry course CH-105CH-831L- Advance Laboratory Techniques course (July 2015, July 2016)CH-105T- Tutorial for undergraduate Chemistry course.CH-117L- Chemistry lab for undergraduate students. (January 2020).Research stay:Dr. J. McGrady, Department of Chemistry, University of York, York, U.K. (Jan 2003).Prof. S. Alvarez/E. Ruiz, Department of Chemistry, The University of Barcelona, Barcelona, Spain. (March 2003 -April 2003) Funded by European commission “Improving Human Potential” fellowship. Université Pierre et Marie Curie (UPMC), Paris, France (June 2016), for one month as a Visiting Professor.Humboldt re-visit University of Heidelberg, Germany, May-July, 2018.Collaborators:Dr. E. K. Brechin, School of Chemistry, University of Edinburgh, Edinburgh, UK.Prof. K. Muray, Department of Chemistry, Monash University, Australia.Prof. M. Murrie, University of Glasgow, UK.Prof. E. Colacio, University of Granada, Spain.Prof. V. Chandrasekhar, IIT-Kanpur, India.Profs. S. Maheswaran/R. Murugavel, IIT Bombay.Invited Talks:In the department of chemistry, The University of Barcelona, Barcelona, Spain. (8 April 2003). In the EURESCO conference on New Theoretical and Spectroscopical Approaches to Inorganic Chemistry problems, San Feliu, Spain, 8th September, 2004. (Flash presentation)In the department of chemistry, Bharathidasan University, Trichy, India. (3rd December 2004) In the department of chemistry, Rajah Serfoji Government College, Thanjavur, India. (January, 2005) In the department of chemistry, University of Heidelberg, Germany. (14th July 2006, seminar SFB 623)In the department of chemistry, Bharathidasan University, Trichy, India. (8th June 2007) In the department of chemistry, Indian Institute of Technology Madras, Chennai, India. (9th July 2007) In the Theoretical chemistry symposium, Bangalore, 2009 In New Horizons in Chemistry, IIT-Bombay October, 2011 In Asian Coordination Chemistry Conference, New Delhi, October, 2011.In IEEE – International Conference on Advances in Engineering, Science and Management (IEEE-ICAESM, 2012), Nagapatinam, March, 2012.Young Investigator award lecture, IIT-Bombay, 10th August, 2012.New direction in chemical sciences, New Delhi, December 7-9, 2012. Theoretical chemistry symposium, IIT-Guwhati, December, 2012. Department of Chemistry, University of Melbourne, Australia, 14th January, 2013. Nanoscience and Nanometerials, JNU, Delhi, March, 2013.Modelling Chemical and Biological (Re)activity, 26th Feb – 1st March, 2013. INSA, 25th April, 2013LAVASA, February 14-15, 2013Symposium on MODERN TRENDS IN INORGANIC CHEMISTRY - XV December 13-16, 2013, IIT-RoorkeeSchool of Chemistry, Bharathidasan University, Jan 21, 2013.AsCA’13, Hong Kong, 7-10 December 2013.Indo-French Symposium on Functional Metal-Organics: Applications in Materials and Catalysis, NISER, Bhubaneswar, February 24-26, 2014Department of Chemistry, Monash University, Australia, 17, June 2014.The 41st International Conference on Coordination Chemistry (ICCC41), Singapore, 21 -25 July 2014.Indian Institute of Technology, Mumbai, 5th August 2014Indo-German Conference on “Bioinspired Chemistry (IGCBIC-2014)” Banglore, India, September 10-12, 20147th Asian Biological Inorganic Chemistry Conference (AsBIC7), Crown Plaza, Gold Coast, Australia, 30th November - 5th December 2014.Centre of Theoretical Studies, IITkharagpur, 22nd January 2015, Nano India 2015, Thanjavur, January 29-30, 2015MCBR4, University of Heidelberg, Germany,17 February - 22 February, 2015.Chemical Frontiers, Goa, 2015Workshop on Electronic Structure of Coordination Complexes (WESCC), 16 th to 18 th May, 2016.8th Asian Biological Inorganic Chemistry Conference held in Auckland, New Zealand, December 4-9, 2016.“Theoretical Chemistry Symposium 2016 (TCS-2016)”,Hyderabad, India, 14th–17th December 2016.Invited to Osaka University Japan for a period of 10 days under (Nov-24 to Dec. 3, 2016) Sakura Science Program (SSP) where talk onwere delivered in SSP Seminar.International Conference on Material Sciences (SCICON' 16), Dec 19 -21, 2016, Amrita University, Coimbatore.5th Symposium on Advanced Biological Inorganic Chemistry (SABIC 2017), 7th-11th, January 2017, The Stadel, Vivekananda Yuba Bharati Krirangan, Salt Lake, Kolkata, West Bengal. Recent Advances in Many-Electron Theory (RAMET)-2017, Goa, Feb 9-12, 2017.5th –Modeling of Chemical and Biological (Re)Activity, Feb 18th – 21st, 2017, Chennai, IndiaUGC Sponsored International Seminar on 22nd February 2017, Department of Chemistry, Loyola College, Chennai.Aarhus University, Denmark, 23 June 2017 - 01 July, 2017.World Association of Theoretical and Computational Chemists (WATOC 2017), 27 August - 1 September 2017 in Munich, Germany.University of Hyderabad, 26 July 2017University of Mumbai, 11th November BM, 29-30th, Nov.2017 IIIT, Hyderabad.National Institute of Technology Calicut, CalicutKerala, 6th December, 2017.The Eighth Asia Pacific Conference on Theoretical and Computational Chemistry(APCTCC8),Indian Institute of Technology Bombay, Mumbai during December 15-17, 2017.DST-SERB sponsored workshop on“Challenges and Advances in Computational Chemistry CACCh-2018”Department of Chemistry, Sathyabama University, Chennai,08-January to 12-January 2018FIC-II 8th-9th , March 2018, Department of Chemistry, IACS, Kolkata.IISER-Mohali Indo-German Meeting on Heidelberg India Joint Graduate Programme in Functional Quantum Materials (HIFQM) coorganised by IISER Mohali and Heidelberg Centre South Asia (HCSA) from 27th-28th March, 2018.Max-Planck Institut für Kohlenforschung, Mulheim, Germany. 11th May, 2018.HITS, Heidelberg, Germany. 5th June, 2018. Theoretical Studies on Magnetic Systems: Method Development and Applications, ICQC Satellite meeting, Toulouse, 13-16th June, 2018. Humboldt University of Berlin, Germany, 25th June, 2018.KIT, Karlsruhe, Germany, 6th July, 2018.Lieseberg-Kolloquium, University of Heidelberg, Germany. 16th July, 2018.ICMM, 2018, Rio De Janerio, Brazil, 1-5th September, 2018. 1 st International Symposium on Main-group Molecules to Materials (MMM) 28th - 31st October 2018. IISc, Banagalore.Indo-French conference in Molecular Magnetism Bangalore, 26th to 30th November 2018.Recent Trends in Bioinorganic Chemistry, Chennai, India, 18th Febuary 2019.International Conference on Advanced Chemical and Structural Biology, Tamilnadu, India 19th to 21th Feb 2019.DJ Symposium, IIT Bombay, India 25th to 28th febuary 2019.Advanced Simulation Methods: DFT, MD and Beyond, IIT Delhi March 6th-9th, 2019.MTMM, IISER Bhopal, November 27th -30th, 2019.Awards and Distinction:Alexander Von Humboldt research fellowship for the year of 2005-2007.Marie-Curie Incoming International fellowship for the year of 2007-2009.Young Investigator award, IIT-Bombay, 2012. INSA medal for Young scientist, Indian national science academy, 2013. Young Associate, Indian Academy of Science, Bangalore, 2013Young Scientist Medal by CRSI, India, 2014.AVRA Young Scientist Award 2015,"?Indian Institute of Chemical Technology [IICT] (AVRA foundation),?CSIR-IICT Auditorium, Hyderabad-500607, INDIA,?1st AprilResearch publication Award of the year 2017, "Indian Institute of Technology Bombay.Dr. A.P.J. ABDUL KALAM HPC AWARDS – 2019.DST Swarnajayanti Fellowship in Chemical Science - 2019.Referee of Ph.D. Thesis, Research Papers etc.Refereeing in ACS, Rsc, Elsevier and Wiley journals.Refereeing for research proposals for DST, BRNS India and International proposals.Symposium and Conferences Organized “Symposium on Theoretical and Computational Chemistry - Frontiers and Challenges (STCC-FC)”June 14-15, 2013, School of Chemistry, Bharathidasan University, Tiruchirappalli-24 Tamil Nadu, India. Role: Convener (Academic)“Workshop on Electronic Structure of Coordination Complexes” 16-18th May 2016,Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India. Role:Co-convener“Modern Trends in Molecular Magnets (MTMM)” 19-21st May 2016, Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India.Role: Convener“In-housesymposium”4thMarch, 2017,VMCC Auditorium, Department of Chemistry, Indian Institute of Technology Bombay Powai, Mumbai, Maharashtra, IndiaMeeting cum workshop on “New Trends in Molecular Magnetic Materials” during?November 22th to 27th 2017?in Goa, as a part of Indo-Danish program. Organizing CommitteeThe Eighth Asia Pacific Conference on Theoretical and Computational Chemistry(APCTCC8), Indian Institute of Technology Bombay, Mumbai during December 15-17, 2017.Local Organizing Committee?“New Frontiers in Chemical Sciences” during December 13th to December 14th2018 in Department of Chemistry, Indian Institute of Technology BombayPowai, Mumbai, Maharashtra, India. Role: ConvenerList of Publications:Gopalan Rajaraman (h-index = 44; citations = 5446 ( Scopus)) Scopus Author ID: 6602194731;ORCID ID: 0000-0001-6133-3026208“Pentagonal Bipyramidal Ln (III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy (III) Analogues.”Pankaj Kalita, Naushad Ahmed, Arun Kumar Bar, Sourav Dey, Anukul Jana, Gopalan Rajaraman*, Jean-Pascal Sutter, Vadapalli ChandrasekharInorg. Chem., 2020, 10.1021/acs.inorgchem.0c00751207“Mechanistic Insights on the Formation of high‐valent MnIII/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective”Asmita Sen, Nidhi Vyas, Bhawana Pandey, Madhavan Jaccob, Gopalan Rajaraman*Isr. J. Chem., 2020, 10.1002/ijch.201900142.206“Influence of ligand field on magnetic anisotropy in a family of pentacoordinate Co II complexes”Joydev Acharya, Arup Sarkar, Pawan Kumar, Vierandra Kumar, Jessica Flores Gonzalez, Olivier Cador, Fabrice Pointillart, Gopalan Rajaraman, Vadapalli ChandrasekhaDalton Trans. , 2020, 49, 15, 4785-4796205“A Design Criteria to Achieve Giant Ising‐Type Anisotropy in CoII‐Encapsulated Metallofullerenes”Mukesh Kumar Singh, Pratima Shukla, Munmun Khatua, Gopalan Rajaraman* Chem. Eur. J., 2020, 26, 464 – 477204“Spin state and reactivity of iron (IV) oxido complexes with tetradentate bispidine ligands”Peter Comba, Dieter Faltermeier, Saskia Krieg, Bodo Martin, Gopalan Rajaraman* Dalton Trans., 2020 DOI: 10.1039/c9dt04578c203“The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L)2(H2O)5]3+?(L = phosphine oxide derivative) pentagonal bipyramidal SIMs”Ismael F Díaz-Ortega, Juan Manuel Herrera, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman*, Enrique Colacio* Inorg. Chem. Front., 2020,7,689–699202“There is nothing wrong with being soft: using sulfur ligands to increase axiality in a Dy (III) single-ion magnet”Angelos Canaj, Sourav Dey, Oscar Céspedes, Claire Wilson, Gopalan Rajaraman*, Mark Murrie mun., 2020,56, 1533--1536201“Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide‐Based Single‐Molecule Magnets”Abinash Swain, Arup Sarkar, Gopalan Rajaraman*Chem.AsianJ., 2019,14,4056 –4073200“In silico?design of pseudo D5h?actinide based molecular magnets: role of covalency in magnetic anisotropy”Sourav Dey, Gopalan Rajaraman* J. Chem. Sci. (2019) 131:124199“An [FeIII34] Molecular Metal Oxide”Alice E Dearle, Daniel J Cutler, Hector WL Fraser, Sergio Sanz, Edward Lee, Sourav Dey, Ismael F Diaz‐Ortega, Gary S Nichol, Hiroyuki Nojiri, Marco Evangelisti, Gopalan Rajaraman*, Jürgen Schnack, Leroy Cronin, Euan K Brechin Angew.Chem., 2019, 131, 17059–17062198“Unprecedented Copper(II) Complex with a Topoquinone-like Moiety as a Structural and Functional Mimic for Copper Amine Oxidase: Role of Copper(II) in the Genesis and Amine Oxidase Activity” Ritambhara Jangir, Mursaleem Ansari, Dhananjayan Kaleeswaran, Gopalan Rajaraman*,Mallayan Palaniandavar,*,? and Ramaswamy Murugavel* ACS Catal.?2019, 9, 12, 10940-10950197“Magnetic Properties of a Family of [MnIII4LnIII4] Wheel Complexes: An Experimental and Theoretical Study”Gavin A Craig, Gunasekaran Velmurugan, Claire Wilson, Rafael Valiente, Gopalan Rajaraman, Mark Murrie Inorg. Chem.?2019, 58, 20, 13815-13825196“Insight into?D6h?Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single‐Ion Magnets”Angelos B Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan Rajaraman*, Mark Murrie Angew. Chem. 2019, 131, 14284 –14289195“{MnIII2LnIII2}(Ln= Gd, La or Y) butterfly complexes: Ferromagnetic exchange observed between bis-μ-alkoxo bridged manganese (III) ions”Kuduva R Vignesh, Robert BC Martin, Gary Miller, Gopalan Rajaraman*, Keith S Murray, Stuart K LangleyPolyhedron 2019, 170 ,508–514194“Magnetic Anisotropy in CoIIX4?(X=O, S, Se) Single‐Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect”Arup Sarkar, Subrata Tewary, Shwetali Sinkar, Gopalan Rajaraman* Chem. Asian J. 2019, 14, 4696 – 4704193“Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2?(M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations “ Thayalan Rajeshkumar, Reshma Jose, Premaja R Remya, Gopalan Rajaraman* Inorg. Chem.?2019, 58, 18, 11927-11940192“Comparative oxidative ability of iron (III)-iodosylarene vs. high-valent iron (IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations?”Ravi Kumar, Bhawana Pandey, Gopalan Rajaraman J.Indian Chem. Soc., 96, July 2019191‘Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt (II) Thiourea Complexes”Shalini Tripathi, Shefali Vaidya, Kamal Uddin Ansari, Naushad Ahmed, Eric Rivie?re, Lena Spillecke, Changhyun Koo, Ru?diger Klingeler, Talal Mallah, Gopalan Rajaraman*, Maheswaran ShanmugamInorg. Chem.,?2019, 58, 14, 9085-9100190“Influence of?N-Substitution on the Formation and Oxidation of NHC–CAAC-Derived Triazaalkenes”Debdeep Mandal, Ramapada Dolai, Ravi Kumar, Simon Suhr, Nicolas Chrysochos, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke, Biprajit Sarkar, Vadapalli Chandrasekhar, Anukul JanaJ. Org. Chem.,?2019, 84, 14, 8899-8909189“Slow magnetic relaxation in axial lanthanide single molecule magnets”Angelos Canaj, Mukesh Singh, Claire Wilson, Gopalan Rajaraman*, Mark Murrie188“High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h?Symmetric Dy(III) and Ho(III) Single-Molecule Magnets”Marie S Norre, Chen Gao, Sourav Dey, Sandeep K Gupta, Aditya Borah, Ramaswamy Murugavel, Gopalan Rajaraman*, Jacob Overgaard Inorg. Chem.,?2020, 59, 1, 717-729187“Slow Magnetic Relaxation in Dinuclear CoY Complexes” Joydev Acharya?,?Abinash Swain?,?Amit Chakraborty?,?Vierandra Kumar?,Pawan Kumar?,?Jessica Flores Gonzalez?4,Olivier Cador?,?Fabrice Pointillart?,?Gopalan Rajaraman*?,Vadapalli Chandrasekhar? Inorg. Chem.,?2019, 58, 16, 10725-10735186“New examples of triangular terbium(III) and holmium(III) and hexagonal dysprosium(III) single molecule toroics Stuart K. Langley?,?Kuduva R. Vignesh?,?Tulika Gupta?,?Christopher J. Gartshore?,?Gopalan Rajaraman*?,?Craig M. Forsyth??and?Keith S. Murray? ?Dalton Trans., 2019,?48, 15657-15667185“A single-ion single-electron cerrous magnet”Sandeep K. Gupta,?Swaminathan Shanmugan,?Thayalan Rajeshkumar?,?Aditya Borah?,?Marko Damjanovi??,?Michael Schulze,?Wolfgang Wernsdorfer,?Gopalan Rajaraman*??and?Ramaswamy Murugavel??Dalton Trans., 2019,?48, 15928-15935184“Microwave assisted synthesis of heterometallic 3d–4f M4Ln complexes” L. Rosado Piquer,?S. Dey,?L. Castilla-Amorós?,?S. J. Teat?,?J. Cirera?,?Gopalan Rajaraman*? ?and?E. C. Sa?udo? Dalton Trans., 2019,?48, 12440-12450183“Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(II) complexes”Moya A. Hay?,?Arup Sarkar?,?Katie E. R. Marriott?,?Claire Wilson,?Gopalan Rajaraman*?and?Mark Murrie Dalton Trans., 2019,?48, 15480-15486182“Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?”Rizwan Nabi?and?Gopalan Rajaraman* Chem. Commun., 2019,?55, 8238-8241181.“Phosphonate-assisted tetranuclear lanthanide assemblies: observation of the toroidic ground state in the TbIII analogue”Sourav Biswas, Pawan Kumar, Abinash Swain, Tulika Gupta, Pankaj Kalita, Subrata Kundu, Gopalan Rajaraman*, Vadapalli Chandrasekhar*Dalton Trans., 2019, 48, 6421-6434180.“Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) “Butterfly” complexes: how important are the transition metal ions here?”Yan Peng, Mukesh Kumar Singh, Valeriu Mereacre, Christopher E Anson, Gopalan Rajaraman*, Annie K Powell*Chem. Sci., 2019, 10, 5528–5538179“Boosting axiality in stable high-coordinate Dy(III) single-molecule magnets”Angelos B. Canaj , Mukesh Kumar Singh , Emma Regincós Marti , Marko Damjanovi?, Claire Wilson , Oscar Céspedes , Wolfgang Wernsdorfer , Gopalan Rajaraman* and Mark Murrie*Chem. Commun., 2019, 55, 5950-5953.178“How Important Is the Coordinating Atom In Controlling Magnetic Anisotropy in Uranium (III) Single-Ion Magnets? A Theoretical Perspective”Gopalan Rajaraman, Sourav Dey, GUNASEKARAN VELMURUGANDalton Trans., 2019, 48, 8976–8988.177“In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(II)”Mark Murrie , Moya Hay , Arup Sarkar , Gavin A Craig , Lakshmi Bhaskaran , Joscha Nehrkorn , Mykhaylo Ozerov , Katie Marriott , Claire Wilson , Gopalan Rajaraman and Stephen HillChem. Sci., 2019, 10, 6354–6361176“Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III),Mn(III), and Ni(II)) Clusters: Magnetic Exchange, MagneticAnisotropy, and Magneto-Structural Correlations”Mukesh Kumar Singh, Gopalan Rajaraman*Inorg. Chem.,2019,58?(5), 3175–3188175“Oblate vs. Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {LnIII6}(Ln= Tb, Dy, Ho and Er) Wheels”Stuart Langley*, Kuduva Vignesh, Boujemaa Moubaraki, Gopalan Rajaraman* and Keith Murray*.Chem. Eur. J.2019, 25,1–11.174“Donor-Acceptor-Stabilized Germanium Analogues of Acid Chloride, Ester, and Acyl Pyrrole Compounds: Synthesis and Reactivity”Mahendra Kumar Sharma , Soumen Sinhababu , Pritam Mahawar , Goutam Mukherjee , Bhawana Pandey , Gopalan Rajaraman and Nagendran Selvarajan*Chem. Sci. 2019, 10, 4402–4411173“Lanthanide complexes as molecular dopants for realizing air-stable n-type graphene logic inverters with symmetric transconductance”Ashwini Gajarushi, Mohd Wasim, Rizwan Nabi, Kancharlapalli Srinivasu, Ramgopal Rao, Gopalan Rajaraman*, Chandramouli Subramaniam*, Maheswaran Shanmugam*Mater. Horiz., 2019, 6, 743-750.172“Expanding the limits of catalysts with low-valent main-group elements for the hydroboration of aldehydes and ketones using [L? Sn (ii)][OTf](L?= aminotroponate; OTf= triflate)”Mahendra Kumar Sharma, Mursaleem Ansari, Pritam Mahawar, Gopalan Rajaraman*, Selvarajan Nagendran*Dalton Trans., 2019, 48, 664-672.171“A Chiral Bipyrimidine-Bridged Dy2 SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier”Ismael F Díaz-Ortega, Juan Manuel Herrera, ?lvaro Reyes Carmona, Jose Ramon Galan-Mascaros, Sourav Dey, Hiroyuki Nojiri, Gopalan Rajaraman*, Enrique Colacio*Front Chem. 2018, 6, 537. DOI: 10.3389/fchem.2018.00537171“Nucleophilic versus Electrophilic Reactivity of Bioinspired Superoxido Nickel (II) Complexes”Chakadola Panda, Anirban Chandra, Teresa Corona, Erik Andris, Bhawana Pandey, Somenath Garai, Nils Lindenmaier, Silvio Kuenstner, Erik R Farquhar, Jana Roithova, Gopalan Rajaraman*, Matthias Driess*, Kallol Ray*Angew. Chem. Int. Ed. 2018, 130(45), 15099-15103.170“Trapping of a Pseudotetrahedral CoIIO4 Core in Mixed-Valence Mixed-Geometry [Co5] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism”Krishna Chattopadhyay,María Jose?Heras Ojea, Arup Sarkar, Mark Murrie,*,Gopalan Rajaraman,*and Debashis Ray*Inorg. Chem. 2018, 57, 13176?13187.169“Selective C-H Halogenation over Hydroxylation by Non-heme Iron(IV)-oxo”Sujoy Rana, Jyoti Prasad Biswas, Asmita Sen, Martin Clémancey, Geneviève Blondin, Jean-Marc Latour, Gopalan Rajaraman*, Debabrata Maiti*Chem. Sci., 2018, 9(40), 7843-7858.168“Experimental and theoretical exploration of magnetic exchange interactions and single molecule magnetic behaviour of bis(η1:η2:?2-carboxylate) GdIII2/DyIII2 systems”Sagar Ghosh, Shuvankar Mandal, Mukesh Kumar Singh, Shuvankar Mandal, Rajaraman Gopalan*, Sasankasekhar MohantaDalton Trans. 2018, 47(33),11455-11469.167“Chemical and in silico tuning of the magnetisation reversal barrier in pentagonal bipyramidal Dy(III) single-ion magnets”Angelos B. Canaj , Mukesh Kumar Singh, Claire Wilson,GopalanRajaraman*, Mark MurrieChem. Commun., 2018, 54(59) ,8273-8276.166“Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy”Stuart K. Langley*, Kuduva R. Vignesh, Kerey Holton, Sophie Benjamin, Gary B. Hix, Wasinee Phonsri, Boujemaa Moubaraki, Keith S. Murray* and Gopalan Rajaraman*Inorganics, 2018, 6, 61,DOI: 10.3390/inorganics6020061.165“Heterometallic 3d–4f single molecule magnets containing diamagnetic metal ions” Amit Chakraborty,? Joydeb Goura,? Pankaj Kalita,? Abinash Swain, Gopalan Rajaraman and? Vadapalli Chandrasekhar*Dalton Trans., 2018, 47, 8841–8864.164“Magnetic Anisotropy, Magneto‐Structural Correlations and Mechanism of Magnetic Relaxation in {DyIIIN8} complexes: A Theoretical Perspective”Tulika Gupta and Gopalan Rajaraman*Eur. J. Inorg. Chem.2018, 2018, 3402–3412.162“Rationalizing the Sign and Magnitude of the Magnetic Coupling and Anisotropy in Dinuclear Manganese(III) complexes”Kuduva R. Vignesh,? Stuart K. Langley,*? Christopher J. Gartshore,? Ivana Borilovi?,? Craig M. Forsyth,? Gopalan Rajaraman*? and? Keith S. Murray*? Dalton Trans., 2018, 47, 11820–11833.161“A simple methodology for constructing ferromagnetically coupled Cr(III) compounds”Hector W. L. Fraser,? Lucy Smythe,? Sourav Dey,? Gary S. Nichol, Stergios Piligkos,? Gopalan Rajaraman*? and? Euan K. Brechin*? Dalton Trans., 2018, 47, 8100-8109.160“Deciphering the Origin of Invariance in Magnetic Anisotropy in {FeIIS4} Complexes: A Theoretical Perspective”Arup Sarkar, Gunasekaran Velmurugan, Thayalan Rajeshkumar and Gopalan Rajaraman* Dalton Trans. 2018, 47, 9980–9984.159"Structure, Bonding, Reactivity and Spectral Features of Putative NiIII=O species: A Theoretical Perspective"Bhawana Pandey, Kallol Ray* and Gopalan Rajaraman*ZAAC, 2018,644,790–800.158“Designing a Dy2Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts”Ismael F. Díaz-Ortega, Juan Manuel Herrera* , Daniel Aravena, Eliseo Ruiz, Tulika Gupta, Gopalan Rajaraman*, H. Nojiri*, and Enrique Colacio*Inorganic Chemistry, 2018, 57(11), 6362-6375157“Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets”Arun KumarBarPankajKalitaMukesh KumarSinghGopalanRajaraman*VadapalliChandrasekhar* Coordination Chemistry Reviews 2018,367, 163-216. 156?“"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N‐Alkyl Substituted CAAC”? ?Debdeep Mandal, Ramapada Dolai, Pankaj Kalita, Ramakirushnan Suriya Narayanan, Ravi Kumar, Sebastian Sobottka, Biprajit Sarkar,* Gopalan Rajaraman,* Vadapalli Chandrasekhar,* and Anukul Jana*Chem. Eur. J.?2018, 4, 12722–12727.155“Role of Ab initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets”Tulika Gupta, Mukesh Kumar Singh and Gopalan Rajaraman*Springer International Publishing AG,2018,57?(7), 3683-3698.154“Magneto-Structural Properties and Theoretical Studies of a Family of Simple Heterodinuclear Phenoxide/alkoxide Bridged MnIIILnIIIComplexes: On the Nature of the Magnetic Exchange and Magnetic Anisotropy”Mikko M. H?nninen,* Antonio J. Mota, Reijo Sillanp??,Sourav Dey, Gunasekaran Velmurugan, Gopalan Rajaraman* and Enrique Colacio*Inorg. Chem., 2018, 57(7), 3683-3698. 153“Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity” Ravi Kumar, Azaj Ansari and Gopalan Rajaraman*Chem. Eur. J., 2018, 24(26), 6818-6827.152“Pseudohalogenogermylenes vs Halogenogermylenes: Difference in their Complexation Behaviour towards Group 6 Metal Carbonyls” Mahendra Kumar Sharma, Soumen Sinhababu, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman and Selvarajan Nagendran*Chem. Asia. J., 2018, 13(10), 1357-1365.151“Substituted versus Naked Thiourea Ligand containing Pseudo-Tetrahedral Co(II) complexes: A comparative study on its magnetization relaxation dynamics phenomenon”Shefali Vaidya, Pragya Shukla, Shalini Tripathi, Eric Rivière, Talal Mallah*, Gopalan Rajaraman* and Maheswaran Shanmugam*Inorg. Chem., 2018, 57 (6), 3371–3386.150“Role of (1,3) Cu-Cu Interaction on the Magneto-Caloric Effect of Trinuclear CuII-GdIII-CuII Complexes: Combined DFT and Experimental Studies”Mukesh Kumar Singh, Thayalan Rajeshkumar, Ravi Kumar, Gopalan Rajaraman*Inorg. Chem., 2018, 57(4), 1846-1858.149“Comparison on atomic/molecular layer deposition grown aluminum alkoxide polymer films using alkane and alkyne organic precursors”Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films,2018, 36(1), 01A108.148“Is strong axial crystal-field the only essential condition for large magnetic anisotropy barrier? Case of non-Kramers Ho(III) versus Tb(III)”Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*, Ramaswamy Murugavel*Dalton Trans., 2018,47, 357-366.147“Slow Magnetic Relaxation and Single Molecule Toroidal Behaviour in a Family of Heptanuclear {CrIIILnIII6} (Ln = Tb, Ho, and Er) Complexes”Kuduva R. Vignesh, Stuart K. Langley, Abinash Swain, Boujemaa Moubaraki, Marko Damjanovic, Wolfgang Wernsdorfer, Gopalan Rajaraman*, Keith S. Murray*Angew. Chem. Int. Ed. 2018, 57, 779-784.146“Understanding the Mechanism of Magnetic Relaxation in Pentanuclear {MnIVMnIII2LnIII2} Single-Molecule Magnets”Kuduva R. Vignesh, Stuart K. Langley, Boujemaa Moubaraki, Keith S. Murray*, Gopalan Rajaraman*Inorg. Chem. 2018, 57, 414-428.145“Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(II) under high pressure”Gavin A. Craig, Arup Sarkar, Christopher H. Woodall, Moya A. Hay, Katie E. R. Marriott, Konstantin V. Kamenev, Stephen A. Moggach, Euan K. Brechin, Simon Parsons,* Gopalan Rajaraman*, Mark Murrie*Chem. Sci., 2018, 9(6), 1551-1559 (Edge Article).144“Solution and Solid-State Study of the Spin-Crossover [FeII(R-bik)3](BF4)2 complexes [R = Me, Et, Vinyl]”Siddhartha DE, Subrata Tewary, Delphine Garnier, Yanling Li, Goeffrey Gontard, Laurent Lisnard, Alexandrine Flambard, Frank Breher, Marie-Laure Boillot, Gopalan Rajaraman*, Rodrigue LescoueChem. Eur. J. 2018, 2018, 414-428.143“Modulating magnetic anisotropy in coordination complexes using hydrostaticPressure”Gavin Craig, Christopher H. Woodall, Arup Sarkar, Michael R. Probert, Konstantin V. Kamenev, Stephen Moggach, Euan Brechin, Gopalan Rajaraman, Simon Parsons, Mark MurrieActa Crystallographica Section A: Foundations and Advances 2017DOI: 10.1107/S2053273317081438142“Computational Insight into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex”Ravi Kumar, Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh* Inorg. Chem. 2017, 56(24), 14859-14869.141“Ferrotoroidic ground state in a heterometallic Cr Dy 6 complex displaying slowmagnetic relaxation”Kuduva R. Vignesh, Alessandro Soncini,*, Stuart K. Langley, Wolfgang Wernsdorfer, Keith S. Murray,*, Gopalan Rajaraman*Nat. Commun.,2017, 8(1), 1023.140“Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies”Apoorva Upadhyay, Kuduva R. Vignesh, Chinmoy Das, Saurabh Kumar Singh, Gopalan Rajaraman*, Maheswaran Shanmugam*Inorg. Chem.,?2017,?56?(22), 14260–14276.139"Stepwise Reversible Oxidation of N-Peralkyl Substituted NHC?CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications"Debdeep Mandal, Ramapada Dolai, Nicolas Chrysochos, Pankaj Kalita, Ravi Kumar, Debabrata Dhara, Avijit Maiti, Ramakirushnan Suriya Narayanan, Gopalan Rajaraman*, Carola Schulzke*, Vadapalli Chandrasekhar*, Anukul Jana*Org. Lett., 2017, 19(20), 5605-5608138“A cationic aluminium complex: An efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds”Mahendra Kumar Sharma, Soumen Sinhababu, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan Nagendran*Dalton Trans. 2017, 46(24), 7672-7676137“Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes”Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan, Gopalan Rajaraman*Dalton Trans., 2017, 46, 11913-11924.136“Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C?H and O?H Bond Activation”Azaj Ansari, Mursaleem Ansari, Asmita Singha, Gopalan Rajaraman* Chem. Eur. J. 2017, 23, 10110-10125(16)135“Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII Complexes”Shefali Vaidya, Saurabh K. Singh, , Pragya Shukla, Gopalan Rajaraman*, Shanmugam, Maheswaran*Chem. Eur. J. 2017, 23, 9546-9559.134“Design of a family of Ln3 triangles with the HAT ligand (1,4,5,8,9,12-hexaazatriphenylene): Single-Molecule Magnetism”Ismael F. Díaz-Ortega, Juan Manuel Herrera,* Tulika Gupta,Gopalan Rajaraman,* Hiroyuki Nojiri,* and Enrique Colacio*Inorg. Chem. 2017, 56, 5594-5610.133“Halogen substitution effects on N2O Schiff base ligands in unprecedented abrupt Fe(II) spin crossover complexes including one showing symmetry breaking”Wasinee Phonsri, David S. Macedo, Kuduva R. Vignesh, Gopalan Rajaraman, Casey G. Davies, Guy N. L. Jameson, Boujemaa Moubaraki, Jas S. Ward, Paul E. Kruger, Guillaume Chastanet, and Keith S. Murray*Chem. Eur. J. 2017, 23, 7052-7065.132“Role of the diamagnetic zinc(II) ion in determining the electronic structure of lanthanide single-ion magnets”Apoorva Upadhyay,Chinmoy Das,Shefali Vaidya,Saurabh Kumar Singh,Tulika Gupta,Ranajit Mondol, Stuart K Langley,Keith S Murray,Gopalan Rajaraman*, Maheswaran Shanmugam*Chem. Eur. J. 2017, 23(20) 4903-4916.131“What Controls the Magnetic Exchange and Anisotropy in a Family of Tetranuclear {Mn2IIMn2III} Single-Molecule Magnets?”Kuduva R. Vignesh,?Stuart K. Langley,?Christopher J. Gartshore,?Boujemaa Moubaraki,?Keith S. Murray*,?Gopalan?Rajaraman*Inorg. Chem. 2017, 56 (4), 1932-1949.130“Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII2LnIII2} (Ln = Dy, Tb, Ho) “Butterfly” Complexes”Kuduva R. Vignesh,Stuart K. Langley,Keith S. Murray*, Gopalan Rajaraman*Inorg. Chem. 2017, 56 (5), 2518-2532.129“Mechanistic Insights on the Intramolecular ortho-amination/hydroxylation by Nonheme FeIV=NTs/FeIV=O Species: The σ vs. the π channels”Bhawana Pandey, Madhavan Jaccob, Gopalan Rajaraman*Chem. Commun. 2017,53, 3193-3196.128“Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear (TMIII4DyIII4) (TM=Co and Cr) Single-Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling”Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray*, Gopalan Rajaraman*Chem. Eur. J. 2017,23, 1654-1666.127“Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4?Complexes”Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas, Gopalan Rajaraman*, Vadapalli Chandrasekhar*Chem. Eur. J. 2016, 22, 18532-18550.126“Role of Single-ion Anisotropy and the Magnetic Exchange Interactions in Suppressing Zero-field Tunnelling in {3d-4f} SMMs” Tulika Gupta, Mohammad Faizan Beg, Gopalan Rajaraman*Inorg. Chem. 2016, 55, 11201–11215.125“Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isostructural Ln2 (Ln=Dy, Gd) Complexes”Soumya Mukherjee, Jingjing Lu, Gunasekaran Velmurugan, Shweta Singh, Gopalan Rajaraman,* Jinkui Tang*, Sujit K. Ghosh*Inorg. Chem. 2016,55,?11283-11298.124What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?Shefali Vaidya,?Subrata Tewary,?Saurabh Kumar Singh,?Stuart K. Langley,?Keith S. Murray,?Yanhua Lan,Wolfgang Wernsdorfer,?Gopalan Rajaraman*, and?Maheswaran Shanmugam*Inorg. Chem., 2016, 55, 9564-9578.123A Doubly Biomimetic Synthetic Transformation: Catalytic Decarbonylation and Halogenation at RT by Vanadium PentoxideSujoy Rana, Bhawana Pandey, Aniruddha Dey, Rameezul Haque, Gopalan Rajaraman* and Debabrata Maiti*ChemCatChem 2016, 8, 3367-3374.122“Role of Lanthanide-Ligand bonding in the magnetization relaxation of mononuclear single-ion magnets: A case study on Pyrazole and Carbene ligated LnIII(Ln=Tb, Dy, Ho, Er) complexes” Tulika Gupta, G. Velmurugan, T. Rajeshkumar and G. Rajaraman*J. Chem. Sci. 2016, 128, 1615-1630.121“Modelling spin Hamiltonian parameters of molecular nanomagnets”Tulika Gupta, Gopalan Rajaraman*Chem. Commun., 2016, 52 (58), 8972-9008.120“Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations” Mukesh Kumar Singh and? Gopalan Rajaraman*Chem. Commun., 2016, 52, 14047-14050.119“Enhancement of TbIII-CuII Single-Molecule Magnet Performance through Structural Modification”Maria Jose Heras Ojea, Victoria A. Milway, Gunasekaran Velmurugan, Lynne H. Thomas,Simon J. Coles, Claire Wilson, Wolfgang Wernsdorfer, Gopalan Rajaraman,*and Mark MurrieChem. Eur. J. 2016 , 22, 12839-12848.118“The Preparation of Complexes of Germanone from a Germanium μ-Oxo Dimer.” Soumen Sinhababu, Dhirendra Yadav, Surendar Karwasara, Mahendra Kumar Sharma, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan Nagendran*Angew. Chem. Int. Ed., 2016, 55 (27), 7742-7746.117“Effect of Ligand Substitution around the DyIII?on the SMM Properties of Dual-Luminescent Zn–Dy and Zn–Dy–Zn Complexes with Large Anisotropy Energy Barriers: A Combined Theoretical and Experimental Magnetostructural Study”Jean Pierre Costes,?Silvia Titos-Padilla,?Itziar Oyarzabal,?Tulika Gupta,Carine Duhayon,?Gopalan Rajaraman, Enrique ColacioInorg. Chem.,?2016, 55 (9), 4428-4440.116“An unprecedented zero field neodymium(III) single-ion magnet based on a phosphonic diamide”Sandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*, Ramaswamy Murugavel*Chem. Commun., 2016, 52 (44), 7168-7171115“Theoretical Insights into the Origin of Magnetic Exchange and Magnetic Anisotropy in {ReIV-MII} (M=Mn, Fe, Co, Ni and Cu) Single Chain Magnets”Saurabh Kumar Singh,Kuduva R. Vignesh,Velloth Archana,and Gopalan Rajaraman *Dalton Trans.,2016, 45 (19), 8201-8214114An Air-Stable Dy(III) Single-Ion Magnet with High Anisotropy Barrier and Blocking TemperatureSandeep K. Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman*, Ramaswamy Murugavel*Chem. Sci. 2016, 7 (8), 5181-5191.113Self Limiting Atomic Layer Deposition of Al2O3 on Perovskite surfaces: A Reality?Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar*Nanoscale, 2016, 8 (14), 7459-7465.112Reactivity of LGe-NR2 and LGe(E)-NR2 over LGe-Cl and LGe(E)-Cl toward Me3SiX (L = Aminotroponiminate; NR2 = N(SiMe3)2/NC4H4; E = S/Se; X = Br/CN)Rahul Kumar Siwatch, Surendar Karwasara, Mahendra Kumar Sharma, Santigopal Mondal, Goutam Mukherjee, GopalanRajaraman, Selvarajan Nagendran*Organometallics,2016, 35, 429-438.111“Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-?molecule magnets” Saurabh Kumar Singh, Gopalan Rajaraman* Nat. Commun., 2016, 7, 10669.110“Role of Magnetic Exchange Interactions in the Magnetization Relaxation of 3d-4f Single-Molecule Magnets: A Theoretical Perspective”Saurabh Kumar Singh, Mohammad Faizan Beg, Gopalan Rajaraman*Chem. Eur. J. 2016, 22, 672-680.109“Computational examination on the active site structure of a (peroxo)?diiron(III) intermediate in the amine oxygenase AurF”Prabha Jayapal, Azaj Ansari, Gopalan Rajaraman* Inorg. Chem.,?2015,?54,?11077-11082108“Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes”Dhirendra Yadav, Rahul Kumar Siwatch, Soumen Sinhababu, Surendar Karwasara, Dharmendra Singh, Gopalan Rajaraman, Selvarajan Nagendran* Inorg. Chem., 2015, 54(23), 11067–11076. 107“Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(III) and Dy(III)?) molecules: a theoretical perspective”Mukesh Kumar Singh, Neeraj Yadav, Gopalan Rajaraman*Chem. Commun. (Cambridge, United Kingdom)?2015,?51(100),?17732-17735.106“Switching the orientation of Jahn-?Teller axes in oxime-?based MnIII dimers and its effect upon magnetic exchange: a combined experimental and theoretical study”Priyanka Comar,?Thayalan Rajeshkumar,?Gary S. Nichol,?Mateusz B. Pitak,?Simon J. Coles,?Gopalan Rajaraman*,?Euan K. Brechin*Dalton Trans.?2015,?44,?19805-19811.105“Large Hexadecametallic {MnIII-?LnIII} Wheels: Synthesis, Structural, Magnetic, and Theoretical Characterization”Kuduva R. Vignesh,?Stuart K. Langley,?Boujemaa Moubaraki,?Keith S. Murray*, Gopalan Rajaraman*Chem. Eur. J. ?2015,?21,?16364-16369.104“Carboxylate free μ-?oxo bridged ferric wheel with a record exchange coupling”Naushad Ahmed, Apoorva Upadhyay, Thayalan Rajeshkumar, Shefali Vaidya, Jurgen Schnack, Gopalan Rajaraman, Maheswaran Shanmugam*Dalton Trans.?2015,?44(43),?18743-18747.103“Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal Magnetic Moments in a Family of Ln4 Sqaures.”Chinmoy Das,?Shefali Vaidya,?Tulika Gupta,?Jamie M. Frost,?Mattia Righi, Euan K. Brechin,? Marco Affronte*,?Gopalan Rajaraman*, Maheswaran Shanmugam*Chem. Eur. J. 2015, 21 (44), 15639-15650.102“Analysis of the Role of Peripheral Ligands coordinated to Zn(II) in Enhancing the Energy Barrier in Luminescent Linear Trinuclear Zn-Dy-Zn Single-Molecule Magnets.”Jean Pierre Costes*,?Silvia Titos-Padilla,?Itziar Oyarzabal,?Tulika Gupta, Carine Duhayon,?Gopalan Rajaraman*, Enrique Colacio*Chem. Eur. J. 2015, 21,?15785-15796.101"Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from ab initio calculations." Saurabh Kumar Singh,?Tulika Gupta,?Liviu Ungur*, Gopalan Rajaraman* Chem. Eur. J.2015, 21, 13812-13819.100“Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic Structure Implications to the Reactivity”Mursaleem Ansari, Nidhi Vyas, Azaj Ansari, Gopalan Rajaraman* Dalton Trans. 2015, 44(34),?15232-15243.99“Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of an unusual family of CuII wheels derived from functionalised phenolic oximes” Jamie M. Frost, Robert J. Stirling, Sergio Sanz, Nidhi Vyas, Gary S. Nichol, Gopalan Rajaraman*, Euan K. Brechin* ?Dalton Trans. 2015, 44,?10177-10187.98“Inducing Magnetic Communication in Caged Dinuclear Co(II) Systems”Judith Caballero-Jiménez,??Fatemah Habib,?Daniel Ramírez-Rosales,??Rafael Gande-Aztatzi,?Gabriel Merino,?Ilia Korobkov,??Mukesh K. Singh,?Gopalan Rajaraman, Yasmi Reyes-Ortega,?Muralee Murugesu*??Dalton Trans., 2015,44, 8649-8659.97“Stability of molecular layer deposited zincone films: experimental and theoretical exploration”Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar RSC Adv.,2015,5,29947-2995296“Atomic layer deposition of Zn3N2 thin films: growth mechanism and application in thin film transistor”Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman, Shaibal K. Sarkar ?RSC Adv., 2015, 5, 22712-22717.95“Origin of SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study”Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan Rajaraman, Maheswaran Shanmugam* ? Chem. Commun., 2015,51, 6137-614094“Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual reactivity”Surendar Karwasara, Dhirendra Yadav, Chandan Kumar Jha, Gopalan Rajaraman, Selvarajan Nagendran*?Chem. Commun.2015, 51, 4310-431393“Theoretical studies on polynuclear {CuII?5GdIII?n} clusters (n = 4, 2): Towards understanding their large magnetocaloric effect”Thayalan Rajeshkumar,?Harshini V. Annadata,?Marco Evangelisti,?Stuart K. Langley,?Nicholas F. Chilton,?Keith S. Murray, Gopalan Rajaraman*Inorg. Chem. 2015, 54?(4), 1661-167092“Neutral diiron(iii) complexes with Fe2(μ-E)2 (E = O, S, Se) core structures: Reactivity of an iron(i) dimer towards chalcogens”Lea Fohlmeister, Kuduva R. Vignesh, Florian Winter, Boujemaa Moubaraki, Gopalan Rajaraman, Rainer P?ttgen, Keith S. Murraya, Cameron Jones*?Dalton Trans.2015,44?(4), 1700-1708 91“Discrete {GdIII4M} (M = GdIII?or CoII) pentanuclear complexes: a new class of metal-organophosphate molecular coolers”Sandeep K. Gupta,?Aijaz A. Dar,?Thayalan Rajeshkumar,???Subramaniam Kuppuswamy,??Stuart K. Langley,???Keith S. Murray,??Gopalan Rajaraman, Ramaswamy Murugavel*?Dalton Trans., 2015, 44, 5961-596590“Can CH?π interactions be used to design single-chain magnets?”Mukesh Kumar Singh,?Gopalan Rajaraman*Chem. Eur. J.,2015,21?(3), 980-98389“C-H bond activation by metal-superoxo species: What drives high reactivity?”Azaj Ansari,?Prabha Jayapal, Gopalan Rajaraman*Angew. Chem. Int. Ed., 2015, 54, 564-56888“What controls the magnetic exchange interaction in mixed- And homo-valent Mn7 disc-like clusters? a theoretical perspective”Kuduva R. Vignesh, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*Chem. Eur. J., 2015, 21, 2881-2892.87“A synthetic strategy for switching the single ion anisotropy in? tetrahedral Co(II) complexes”Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata Tewary, Stuart. K. Langley, James P. S. Walsh, Keith S. Murray, Gopalan Rajaraman, Maheswaran. Shanmugam Chem. Commun. 2015, 51,?3739-374286“Solvate-Dependent Spin Crossover and Exchange in Cobalt(II) Oxazolidine Nitroxide Chelates”Ian A. Gass, Subrata Tewary, Gopalan Rajaraman, Mousa Asadi, David W. Lupton, Boujemaa Moubaraki, Guillaume Chastanet, Jean-Francois Létard, and Keith S. MurrayInorg. Chem., 2014, 53, 5055–506685“Unprecedented magnetic relaxation via the fourth excited state in low-coordinate? lanthanide? single-ion magnets: a theoretical perspective”Saurabh Kumar Singh, Tulika Gupta, Maheswaran Shanmugam*, Gopalan Rajaraman*Chem. Commun.,2014, 50, 15513-15516.84“Enhancing the effective energy barrier of a Dy(III) SMM using a bridged diamagnetic Zn(II) ion” Apoorva Upadhyay, Saurabh Kumar Singh, Chinmoy Das, Ranajit Mondol, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman*, and Maheswaran Shanmugam*Chem. Commun.,2014, 50, 8838-8841 (Highlighted as COVER PAGE) 83“Use of Thio and Seleno Germanones as Ligands: Silver(I) Halide Complexes with Ge=E → Ag?I (E = S, Se) Moieties and Chalcogen-3Dependent Argentophilic Interaction”Dhirendra Yadav, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaraman, and Selvarajan Nagendran*Inorg. Chem.2014 53?(19), 10054-1005982“High nuclearity Ni(II) cages from hydroxamate Ligands”Cecelia McDonald, Sergio Sanz, Euan K. Brechin, Mukesh Kumar Singh,Gopalan Rajaraman,* Declan Gaynor* and Leigh F. Jones RSC Adv. 2014, 4, 3818281“How Strongly the Magnetic Anisotropy and the Coordination Numbers are Correlated in Lanthanide Based Molecular Magnets?”Tulika Gupta and Gopalan Rajaraman*J. Chem. Sci. 2014, 126, 1569-1579.80“Structures, Bonding and Reactivity of Iron and Manganese High-valent Metal-oxo Complexes: A Computational Investigation”Bhawana Pandey, Azaj Ansari, Nidhi Vyas and Gopalan Rajaraman*J. Chem. Sci. 2015, 127, 343–352.79“Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion Magnets”Saurabh Kumar Singh, Tulika Gupta, Gopalan Rajaraman*Inorg. Chem.2014, 53?(20), 10835-1084578“Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of Structural Diversity and the Structural Distortions”Saurabh Kumar Singh, Prashi Badkur, Tulika Gupta, Gopalan Rajaraman*Chem. Eur. J., 2014,20 (33), 10305-10313. 77“Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on HOPG” María José Heras-Ojea,?Daniel Reta Ma?eru,?Lidia Rosado,?Juan Rubio Zuazo, German R. Castro,?Subrata Tewary,?Gopalan Rajaraman,?Guillem Aromí,? Erika Jiménez,E. Carolina Sa?udo*Chem. Eur. J.2014, 20 (33), 10439-10445. 76"Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?"Rahul Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan NagendranInorg. Chem. 2014, 53(10), 5073-5079. 75“An insight into a base-free Michael addition reaction as catalyzed by?a?bifunctional nickel N-heterocyclic carbene complex using density?functional theory studies”Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh* J. Organomet. Chem.2014. ELSEVIER 74“Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations”Tulika Gupta, Thayalan Rajeshkumar, Gopalan Rajaraman* ? Phys. Chem. Chem. Phys., 2014, 16 (28), 14568-14577 (Advance Article)73“Ortho-Hydroxylation of Aromatic Acids by a non-heme FeV=O species: How important is the ligand design?”Gopalan Rajaraman* and Azaj Ansari ? Phys. Chem. Chem. Phys., 2014, 16 (28), 14601-1461372“Hydroxo-Bridged Dimers of Oxo-Centered Ruthenium(III) Triangle: Synthesis and Spectroscopic and Theoretical Investigations”.Apoorva Upadhyay, Jitendrasingh Rajpurohit, Mukesh Kumar?Singh, Richa Dubey, Anant Kumar?Srivastava, Ashutosh Kumar, Gopalan Rajaraman*, Maheswaran Shanmugam*Chem. Eur. J., 2014, 20 (20), 6061-607071“Combining Complementary Ligands into one Framework for the Construction of a Ferromagnetically Coupled [MnIII12] Wheel”.Sergio Sanz, Jamie M. Frost, Thayalan Rajeshkumar, Scott J. Dalgarno, Gopalan Rajaraman*, Wolfgang Wernsdorfer, Jürgen Schnack*, Paul. J. Lusby, Euan K. Brechin*Chem. Eur. J., 2014, 20, 3010–3013. 70“Fluoride-Bridged {GdIII3MIII2} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants”Kasper S. Pedersen, Giulia Lorusso, Juan José Morales, Thomas Weyhermüller, Stergios Piligkos, Saurabh Kumar Singh, Dennis Larsen, Magnus Schau-Magnussen, Gopalan Rajaraman, Marco Evangelisti,*, Jesper Bendix*Angew. Chem. Int. Ed., 2014, 53, 2394–2397. 69“Probing the Origin of Magnetic Anisotropy in a Dinuclear {MnIII CuII } Single-Molecule Magnet: The Role of Exchange Anisotropy”.Saurabh Kumar Singh, Gopalan Rajaraman*Chem. Eur. J., 2014, 20 (18), 5214-5218 68“Data Set for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species”Azaj Ansari, Gopalan Rajaraman*Dataset Papers in Science?2014,?1-8.67“Can anisotropic exchange be reliably calculated using density functional methods? A case study on Trinuclear MnIII-MIII-MnIII (M=Fe, Ru and Os) Cyanometalate SMMs?”Saurabh Kumar Singh, Gopalan Rajaraman*Chem. Eur. J., 2014, 20, 113-123.66“Digermylene Oxide Complexes: Facile Synthesis and Reactivity”Rahul Kumar Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman,and Selvarajan Nagendran*,Inorg. Chem. 2013, 52, 13384–13391.65“ Syntheses, Structures, Magnetic Properties and Density Functional Theoretical Magneto-Structural Correlations of Bis(-Phenoxo) and Bis(-Phenoxo)--Acetate Dinuclear FeIIINiII Compounds Derived from a Tetraiminodiphenolate Macrocyclic Ligand”Susanta Hazra, Sagarika Bhattacharya,Mukesh Kumar Singh, Luca Carrella,Eva Rentschler, Gopalan Rajaraman,*, Sasankasekhar Mohanta*Inorg. Chem. 2013, 52, 12881-12892.64“Theoretical Studies on Concerted versus Two Steps Hydrogen Atom Transfer Reaction by a non-heme MnIV/III=O complexes: How Important is the Oxo Ligand Basicity in the C-H Activation Step?”Madhvan Jaccob, Azaj Ansari, Bhawana Pandey, Gopalan Rajaraman*Dalton Trans., 2013, 42, 16518-16526. (Hot article, Cover)63“Enhancing the double exchange interaction in a mixed valence {VIII–VII} pair: a theoretical perspective”Soumen Ghosh,?Saurabh Kumar Singh,?Subrata Tewary, Gopalan Rajaraman*Dalton Trans., 2013, 42, 16490-16493. 62“Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(II) derivatives: magnetism,photomagnetism and cooperativity” Hayley S. Scott,Tamsyn M. Ross,Nicholas F. Chilton, Ian A. Gass, Boujemaa Moubaraki, Guillaume Chastanet, Nicolas Paradis, Jean-Fran?ois Lètard, Kuduva R. Vignesh, Gopalan Rajaraman, Stuart R. Batten and Keith S. MurrayDalton Trans., 2013, 42, 16494-16509. (Hot article) 61“From antiferromagnetic to ferromagnetic exchange in a family of oximebased MnIII dimers: a magneto-structural study”Wdeson P. Barros,Ross Inglis, Gary S. Nichol, Thayalan Rajeshkumar, Gopalan Rajaraman*, Stergios Piligkos, Humberto O. Stumpf* and Euan K. Brechin*Dalton Trans., 2013, 42, 16510-16517. 60 “Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides”Ian A. Gass,?Subrata Tewary,?Ayman Nafady,?Nicholas. F. Chilton,?Christopher J. Gartshore, Mousa Asadi,?David W. Lupton,?Boujemaa Moubaraki,?Alan M. Bond,?John F. Boas,?Si-Xuan Guo,?Gopalan Rajaraman,?Keith S. Murray*Inorg. Chem. 2013, 52, 7557-7572. 59“Angular dependence of the exchange interaction in fluoride-bridged GdIII–CrIII?complexes”Saurabh Kumar Singh,?Kasper S. Pedersen,?Marc Sigrist,?Christian Aa. Thuesen,?Magnus Schau-Magnussen,?Hannu Mutka,?Stergios Piligkos,?H?gni Weihe,?Gopalan Rajaraman*,?Jesper Bendix*Chem. Comm. 2013, 49, 5583. 58“Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do properties change upon grafting?”Federico Totti*Gopalan Rajaraman, Marcella Iannuzzi, Roberta Sessoli J. Phys. Chem. C. 2013,117, 7186. 57“Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal Substitution on the Effective Exchange Interaction”Saurabh Kumar Singh,Thayalan Rajeshkumar, Vadapalli Chandrasekhar, Gopalan Rajaraman*Polyhedron. 2013, 66, 81-86. 56Iron(II) Complexes of Two Amine/Imine N5?Chelate Ligands Containing a 1,4-Diazepane Core – To Crossover or Not To Crossover”Marc Schmidt, Dennis Wiedemann, Boujemaa Moubaraki, Nicholas F. Chilton, Keith S. Murray, Kuduva R. Vignesh, Gopalan Rajaraman, Andreas Grohmann*Eur. J. Inorg. Chem. 2013, 2013, 5 958. 55“Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine?N-Oxide Iron Nitroxide Complexes”Subrata Tewary, Ian A. Gass, Keith S. Murray*, Gopalan Rajaraman*Eur. J. Inorg. Chem. 2013, 2013, 5 1024. 54“Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-4f} pair: A case study on dinuclear {V(IV)-Gd(III)} complexes”Saurabh Kumar Singh, Gopalan Rajaraman*Dalton Trans. 2013, 42, 3623. 53“Mechanistic Insights On the Ortho-hydroxylation of Aromatic Compounds by Nonheme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-hydroperoxo and High-valent FeIV=O and FeV=O Intermediates”Azaj Ansari, Abhishek Kaushik, Gopalan Rajaraman* J. Am. Chem. Soc. 2013, 135, 4235.52“Synthetic, structural, spectroscopic and theoretical study of a Mn(III)–Cu(II) dimer containing a Jahn–Teller compressed Mn ion”Nelly Berg, Thomas N. Hooper, Junjie Liu, Christopher C. Beedle, Saurabh Kumar Singh, Gopalan Rajaraman*, Stergios Piligkos, Stephen Hill*, Euan K. Brechin*, Leigh F. Jones*Dalton Trans., 2013, 42, 207. 51“Physical studies of large odd-numbered-metal, odd-electron, anti-ferromagnetically coupled ringsexhibiting differing classes of spin frustration”Michael L. Baker, Grigore A. Timco, Stergios Piligkos,c Jennifer Mathieson,Hannu Mutka, Floriana Tuna, Piotr Koz?owski, Micha? Antkowiak, Tatiana Guidi,Tulika Gupta, Harapriya Rath, Robert J. Woolfson, Grzegorz Kamieniarz, Robin G. Pritchard,H?gni Weihe, Leroy Cronin, Gopalan Rajaraman, David Collison, Eric J. L. McInnes, Richard E. P. Winpenny*Proc. Natl. Acad. Sci. 2012, 109, 19113.50"Aminotroponiminato germa acid Halides with a Ge(E)X Moiety (E = S, Se; X = F,Cl)”Soumen Sinhababu, Rahul Kumar Siwatch, Goutam Mukherjee, Gopalan Rajaraman, Selvarajan Nagendran*Inorg. Chem., 2012, 51, 9240. 49“A Computational Perspective on Magnetic Coupling, Magneto-structural Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {GdIII- GdIII}Pair” Thayalan Rajeshkumar, Saurabh Kumar Singh, Gopalan Rajaraman*Polyhedron, 2013, 52, 1299-1305. (Invited Werner’s special issue)48“Is radical bridge a route to strong exchange interactions in lanthanide complexes?Computational Examination”Thayalan Rajeshkumar, Gopalan Rajaraman*Chem. Comm. 2012, 7856. 47“A Computational Examination on the Structure, Spin State Energetics and Spectroscopic Parameters of High- valent FeIV=NTs Species’’Madhavan Jaccob, Gopalan Rajaraman*Dalton Trans. 2012, 41, 10430. 46“On the controversy of metal ion composition on Amine oxygenase (AurF):A computational investigation”Prabha Jayapal*, Gopalan Rajaraman* Phys. Chem. Chem. Phys, 2012, 14, 9050. 45“A Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne Hydroamination Reaction” Madanakrishna Katari, Gopalan Rajaraman*, Prasenjit Ghosh*Inorg. Chem. 2012, 51, 5593.44“What controls the magnetic interaction in bis--alkoxo Mn(III) dimers? A combined experimental and theoretical exploration” Nelly Berg, Thayalan Rajeshkumar, Stephanie M. Taylor, Euan. K. Brechin, Gopalan Rajaraman*, Leigh F. Jones*Chem. Eur. J. 2012, 18, 5906. 43“On the Kinetics of S-X (X=H, Me, S, Acetyl, CN) cleavage in the formation of Self-Assembled Monolayers of alkylthiols in Au(111)”Jaccob Madhavan, Gopalan Rajaraman*, Federico Totti* Theo. Chem. Acc.2012, 131,1150. 42“Density functional theory study of speciation of Uranyl ion in Fulvic Acid and Humic Acid”Mahesh Sundararajan, Gopalan Rajaraman, Swapan Ghosh* Phys. Chem. Chem. Phys. 2011, 13, 18038. 41“Density functional studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps”Saurabh Kumar Singh, Neeraj Kumar Tibrewal, Gopalan Rajaraman* Dalton Trans. 2011, 40, 10897. 40“Magnetic Exchange Interactions and Magneto-Structural Correlations in Heterobridged μ-Phenoxo-μ(1,1)-Azide Dinickel(II) Compounds: A Combined Experimental and Theoretical Exploration”Sujit Sasmal, Susanta Hazra, Parimal Kundu, Supriya Dutta, Gopalan Rajaraman*, E Carolina Sa?udo, Sasankasekhar Mohanta* Inorg. Chem. 2011, 50, 7257.39“Density functional studies on the energetic of methyl thiols and other alkyl/aromatic substituted thiols on Au(111)”Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, Federico Totti, Phys. Chem. Chem. Phys, 2011, 13, 3886. 38“A DFT exploration of the organization of thiols on Au(111): A route to SAM of Magnetic molecules”Gopalan Rajaraman, Andrea Caneschi, Dante Gatteschi, Federico Totti. J. Mat. Chem, 2010, 20, 10747. Publications from abroad 37 “Theoretical methods enlighten magnetic properties of a family of Mn6 single- molecule magnets”Eduard Cremades, Joan Cano, Eliseo Ruiz*, Gopalan Rajaraman*, Constantinos J Milios, J, E. K.Brechin*Inorg. Chem. 2009, 48, 8012.36“Distribution and Transferability of Spin-Hamiltonian Parameters in a Family of Cr(III)7M(II) Wheels”Stergios Piligkos, H?gni Weihe, Eckhard Bill, Frank Neese, Hassane El Mkami,Graham M. Smith,David Collison,Gopalan Rajaraman,Grigore A. Timco, Richard E. P. Winpenny, Eric J. L. McInnesChem. Eur. J. 2009, 15, 3152. 35“Density functional studies on the exchange interaction of a dinuclear Gd(III)-Cu(II) Complex: Method assessment, magnetic coupling mechanism and magneto-structural correlations”Gopalan Rajaraman*, Federico Totti, Alessandro Bencini, Andrea Caneschi, Roberta Sessoli, Dante GatteschiDalton Trans. 2009, 3153.34“Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of simple thiols and thiol- radicals”Alessandro Bencini, Gopalan Rajaraman, Federico Totti, Matteo TusaSuperlattice Mircrost., 2009, 46, 4.33“Trinuclear {M1}CN{M2}2 Complexes (M1 = CrIII, FeIII, CoIII; M2 = CuII, NiII, MnII). Are Single Molecule magnets Predictable?”Mihail Atanasov, Christoph Busche, Peter Comba, El Hallak Fadi, Bodo Martin, Gopalan Rajaraman, Joris van Slageren, Hubert Wadepohl Inorg. Chem., 2008, 47, 8112. 32“The mechanism of the copper-bispidine catalyzed aziridination of styrene. A combined experimental and theoretical study.”Peter Comba, Carolin Lang, Carlos L. Laorden, Gopalan Rajaraman, Amsaveni Muruganantham, Hubert Wadepohl, Marta Zajaczkowski Chem. Eur. J., 2008, 14, 5313.31“Is corannulene a better diene or dienophile? A DFT analysis”Prabha Jayapal, Mahesh Sundararajan, Gopalan Rajaraman, Ponnambalam Venuvanalingam, Rashmi Kalagi, Shridhar. R. Gadre J. Phys. Org. Chem. 2008, 21, 146. 30“Epoxidation of cyclooctene by a non-heme FeIV=O complex: A density functional study”Peter Comba, Gopalan Rajaraman Inorg. Chem., 2008, 47, 78. 29“Catalytic Reaction mechanism of Cu(II) Mediated Aromatic ortho-Hydroxylation: A hybrid DFT and Ab initio exploration”Peter Comba, Stefen Knoppe, Bodo Martin, Gopalan Rajaraman, Claudio Rolli, Brat Shapiro, Timon Stork. Chem. Eur. J. 2008, 14, 344. 28“Studies of a linear single-molecule magnet”Alessandro Prescimone, Joanna Wolowska, Gopalan Rajaraman, Simon Parsons, Wolfgang Wernsdorfer,Murali Murugesu, Geroge Christou, Stergios Piligkos, Eric. J. L. McInnes, Euan K. Brechin. Dalton Trans., 2007, 45, 5282. 27“Novel biomimetic high-valent non-heme iron oxidants for the cis-dihydroxylation and epoxidation of olefins” Jochen Bautz, Peter Comba, Carlos L Laorden, Matthias Menzel, Gopalan RajaramanAngew. Chem. Int. Ed. Eng. 2007, 46, 8067.26“A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand with H2O2”Peter Comba, Gopalan Rajaraman, Heidi Rohwer Inorg. Chem. 2007, 46, 3826.25“A Family of [Mn6] complexes featuring tripodal ligands” Constantinos J. Milios, Maria Manoli, Gopalan Rajaraman, Abhudaya Mishra, Laura E. Budd, Fraser White, Simon Parsons, Wolfgang Wernsdorfer, George Christou, Euan K. Brechin. Inorg. Chem. 2006, 45, 6782. 24“Studies of An Fe9 Tridiminished Icosahedron”Evangelos I. Tolis, Larry P. Engelhardt, Pamela V. Mason, Gopalan Rajaraman, Koichi Kindo, Marshall Luban, Akira Matsuo, Hiroyuki Nojiri, James Raftery, Christian Schr?der, Grigore A. Timco, Floriana Tuna, Wolfgang Wernsdorfer and Richard E. P. Winpenny. Chem. Eur. J. 2006, 35, 8961.23“Encouraging chromium (III) ions to form larger clusters: syntheses, structures, magnetic properties and theoretical studies of di- and octametallic Cr clusters”Caytie E. Talbot-Eeckelaers, Gopalan Rajaraman, Joan Cano, Guillem Aromí, Eliseo Ruiz, Euan K. Brechin. Eur. J. Inorg. Chem. 2006, 17, 3382. 22“Determination of solution structures of Bis- and Tris(macrocyclic) melamine Cu(II) complexes”Peter Comba, Yaroslav D Lampeka, Alaxander I. Prikhod’ko, Gopalan Rajaraman Inorg. Chem. 2006, 45, 3632. 21“DFT models for coppe(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy”Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman, Heidi Rohwer. J. Comput. Chem. 2006, 12, 1263. 20“A Family of Ferro- and Antiferromagnetically coupled Decametallic chromium(III) wheels”David M. Low, Gopalan Rajaraman, Madeleine Helliwell, Grigore Timco, Joris van Slageren, Roberta Sessoli, Stefan T. Ochsenbien, Roland Bircher, Christopher Dobe, Oliver Waldmann,Hans-Ulrich Güdel, Mark. A. Adams, Eliseo, Ruiz, Santiago Alvarez, Eric J.L. McInnes.Chem. Eur. J. 2006, 12, 1385.19“Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands towards Copper(II)” Holger Stephan, Gerhard Geipel, Gert Bernhard,Uwe Hahn, Fritz V?gtle, Peter Comba, Gopalan Rajaraman. Eur. J. Inorg. Chem. 2005, 22, 4508. 18“Theoretical Determination of the Exchange Coupling Constants of a Single-Molecule Magnet Fe10 Complex”Gopalan Rajaraman, Eliseo Ruiz, Joan Cano, Santiago Alvarez. Chem. Phys. Lett. 2005, 415, 6. 17“An Ab–initio and DFT study on the hydrolysis of carbonyl dichloride”Mahesh Sundararajan, Gopalan Rajaraman, Prabha Jayapal , Venkatachalam Tamilmani, Ponnambalam Venuvanalingam. Theo. Chem. 2005, 750, 153. 16“Theoretical studies on a binuclear and tetranuclear Ni pivalate Complexes”Gopalan Rajaraman*, Kirsten E. Christensen, Finn K. Larsen, Grigore A. Timco and R. E. P. Winpenny. Chem. Comm. 2005, 3053.15“Symmetry and Topology Determine the MoV–CN–MnII Exchange Interactions in High- Spin Molecules” Eliseo Ruiz, Gopalan Rajaraman, Santiago Alvarez, Batrice Gillon, John Stride, Rodolphe Clerac,Joulia Larionova, and Silvio Decurtins. Angew. Chem. Int. Ed. Engl. 2005, 117, 2771.14“Studies of an Enneanuclear Manganese Single-Molecule Magnet” Stergios Piligkos, Gopalan Rajaraman, Monica Soler, Nadeschda Kirchner, Joris van Slageren, Roland Bircher, Simon Parsons, Hans-Ulrich Guedel, Jens Kortus, Wolfgang Wernsdorfer, George Christou, Euan K Brechin. J. Am. Chem. Soc. 2005, 127, 5572. 13“Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer”Gopalan Rajaraman, E. Carolina Sa?udo, Madeleine Helliwell, Stergios Piligkos, Wolfgang Wernsdorfer, George Christou, and Euan K. Brechin. Polyhedron. 2005, 24, 2450.12“A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties”Gopalan Rajaraman, Murugesu, Muralee, Sa?udo Carolina E, Soler Monica, Wernsdorfer Wolfgang, Helliwell Madeleine, Muryn Chris, Raftery Jim, Teat Simon J., Christou George, Brechin Euan K. J. Am. Chem. Soc. 2004, 126, 15445.11“New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and Hexaicosametallic Mn(III) Clusters and their Magnetic Properties”Leigh F. Jones, Gopalan Rajaraman, Jonathon Brockman, Muralee Murugesu, E. Carolina San?udo, Jim Raftery, Simon J. Teat, Wolfgang Wernsdorfer, George Christou, Euan K. Brechin, David Collison Chem. Eur. J. 2004, 10, 5180. 10“Structural, Spectroscopic and Magnetic Studies of Nickel Pivalate complexes” Gregory Chaboussant, Reto Basler, Hans-Ulrich Güdel, Stefan Ochsenbein, Andrew Parkin, Simon Parsons, Gopalan Rajaraman, Andreas Sieber, Andrew A. Smith, Grigore Timco, Richard E. P. Winpenny. Dalton Trans. 2004, 2758.9“Synthesis, properties, reactivity and DFT calculations on a novel Mn(II) carboxylate triangle” Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall, James T Raftery, Richard E. P. Winpenny. Dalton Trans. 2004, 2550.8“Resonant quantum tunnelling in a New Iron(III)-Based Single-Molecule magnet”Cánovas, M Moragues, E.Rivière, L.Ricard, , C.Paulsen, W. Wernsdorfer, Gopalan Rajaraman, E. K.Brechin, T. Mallah. Adv. Mater. 2004, 16, 1101. 7“Density functional calculations of exchange interactions in a tetradecametallic iron cluster with a very large spin ground state.” Gopalan Rajaraman, Joan Cano, K. Euan Brechin, Eric J. L McInness. Chem. Comm. 2004, 1476.6“Single crystal Parallel mode EPR spectroscopy of an S=6 ground state Transition metal Cluster.” Stergios Piligkos, David Collison, Vasily S Oganesyan, Gopalan Rajaraman, Grigore Timko, Andrew J.Thomson, Richard E. P.Winpenny, Eric J. L. McInnes. Phy. Rev. B. 2004, 69, 134424. 5“Structural magnetic and DFT studies of a hydroxide-bridged {Cr8} wheels”Paul Christian, Gopalan Rajaraman, Andrew Harrison, Joseph J. W McDouall Joseph, W J., Raftery James T, Richard E. P. Winpenny. Dalton Trans. 1511, 2004. 4“An Fe(III) Wheel With a Zwitterionic Ligand: The Structure and Magnetic Properties of [Fe(OMe)2(proline)]12[ClO4]12”Nawwas Abd-Alhakeem H. Abu, Joan Cano, Paul Christian, Talal Mallah, Gopalan Rajaraman, Simon Teat , Richard E. P. Winpenny, Yasuhiko Yukawa. Chem. Comm. 2004, 314.3“A Novel Undecametallic Iron(III) Cluster with an S = 11/2 Spin Ground State” Leigh F. Jones, Euan K.Brechin, David Collison, Madeleine Helliwell, Talal Mallah, Stergios Piligkos, Gopalan Rajaraman, Wolfgang Wernsdorfer. Inorg. Chem. 2003, 42, 6601.2“Magnetic and Optical Studies on an S = 6 Ground-State Cluster [Cr12O9(OH)3(O2CCMe3)15]: Determination of, and the Relationship Between, Single-Ion and Cluster Spin Hamiltonian Parameters.”David Collison, Mark Murrie, Vasily S. Oganesyan, Stergios Piligkos, Nigel R. J.Poolton, Gopalan Rajaraman ,Graham M.Smith, Andrew J.Thomson, Grigore A. Timko, Wolfgang Wernsdorfer, Richard E. P.Winpenn, Eric J. L. McInnes. Inorg. Chem. 2003, 42, 5293.1“Synthesis and Characterization of Heterometallic {Cr7M} Wheels’’Finn K. Larsen, Eric J. L McInnes, Mkami Hassane El, Jacob Overgaard, Stergios Piligkos, Gopalan Rajaraman, Eva Rentschler, Andrew A.Smith, Graham M. Boote Val, Jennings Martin, Timco Grigore A., Richard. E. P. Winpenny. Angew. Chem. Int. Ed. Engl. 2003, 42, 101. ................
................

In order to avoid copyright disputes, this page is only a partial summary.

Google Online Preview   Download