curriculum vitae personal profileether.chem.iitb.ac.in/~rajaraman/doc/sir-resume.pdfmemories” by...
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CURRICULUM VITAE
Personal profile:
Current Address: Permanent Address:
Department of Chemistry, 951, V. P. Koil Street,
Indian Institute of Technology Bombay, Thanjavur-613009,
Powai, Mumbai-400076, Tamilnadu,
India. India.
Phone: +91-(0)22-2576-7183
Email address: [email protected]
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Name: Gopalan Rajaraman Date of Birth: 03-04-1979 Sex: Male Nationality: Indian.
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Education:
Doctor of Philosophy (Ph.D) in Chemistry (2001-2004). Department of Chemistry, The
University of Manchester, Manchester, U.K
Master 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:
Scholarly interests: Computational inorganic chemistry, magnetism and materials science, surface
chemistry, spectroscopy, reaction modelling in inorganic and bioinorganic chemistry.
Publications: (See attached list)
- Total of 100 publications (from 2003 to 2014) in the leading academic journals, including.
Proc. Nat. Acad. Sci. (1), Angew. Chem. Int. Ed.(5), J. Am. Chem. Soc. (3), Chem.
Commun. (10), Chem. Eur. J. (12), Adv. Mater. (1), Phys. Review. B. (1), Dalton Trans.
(19), Inorg. Chem. (17), Eur. J. Inorg. Chem. (4), J. Comp. Chem. (1). Chem. Phys. Lett.
(1), J. Phys. Org. Chem (1), Polyhedron (3), J. Mat. Chem (1), J. Phys. Chem. C (1), Phys.
Chem. Chem. Phys (3), Rsc Adv. (3).Theo. Chem. Acc.(1),Theo. Chem. (1) and supper
lattices and microst. (1) and these are cited by ca. 1282 articles so far with an h-index of
27.
Academic years:
September - 2014- till now: 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.
2000-2001: M.Sc. research project: Prof. P. Venuvanalingam, Bharathidasan University, Trichy,
India.
1999: JNCASR Summer Research Fellowship: Prof. E. D. Jemmis, University of Hyderabad,
India.
Summary Research highlights
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) 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
A. Molecular Nano Magnets (MNMs)
(i) Studies on mixed {3d-4f} MNMs: Our group is the first to report theoretical studies on {3d-4f}
clusters whereby we have proposed a protocol to compute exchange and general mechanism of
coupling and have employed DFT for prediction and for developing Magneto-structural
correlations (Dalton Trans 2011, 2013, polyhedron 2013).
(ii) Studies on mixed {2p-4f} MNMs: Radical-4f complexes added another dimension to
our research efforts. Our first report on {2p-4f} rationalize the strong coupling observed and offers
way to enhance the exchange interaction further. (Chem Comm 2012).
(iii) Studies on mixed {4f-4f} MNMs: Magnetic coupling in GdIII
-GdIII
dimers been reported by us
along with the mechanism of coupling and magneto-correlations. Some clues into how to enhance
magneto-calorie effect (important for realization of molecular refrigerants) on this class has been
proposed (Polyhedron 2012).
(iv) Magnetic anisotropy and spin frustration in transition metal complexes: Using DFT methods,
we have shown that for a dinuclear Mn(III) possessing bis--alkoxo bridge, strong
ferromagnetic exchange and anisotropy would not co-exist (Chem .Eur. J., 2012). Our studies on
dinuclear {MnCu} dimer unfold the origin of positive zero-field splitting in this unusual {MnCu}
dinuclear complex possessing Jahn-Teller compressed Mn(III) ions (Dalton Trans 2013) Besides
our theoretical efforts on {Cr9} wheels lead to a new understanding of spin frustration (PNAS,
2012).
(v) Magneto-structural correlations: Magneto-structural correlations on several transition metal
dimers have been developed and origin of magnetic coupling in this series has been
probed (Inorg. Chem., 2011)
B. Modelling Enzymes/Bio-mimic catalyst: Understanding the structure and reactivity
(i) Mechanism of Fe-promoted catalysis: The FeIV
=O and FeIV
=NTs (nitrenes) are important
intermediates in several catalytic reactions. Our recent efforts highlights how FeIV
=NTs could be a
stronger oxidant than a known FeIV
=O complexes (Dalton Trans. 2012, 10430). Besides
comparative oxidative abilities of FeIII
-OOH, FeIV
=O and FeV=O towards ortho-hydroxylation of
aromatic compounds haven undertaken and our studies reveal that FeV=O is the oxidant in this
chemistry (JACS, 2013).
(ii) Studies on Mn-oxo and Chromium-oxo complexes: Currently our group is exploring the
mechanism of several reaction including oxygen activation and water splitting by these two metal-
oxo analogues.
(iii) Modelling Amine oxygenease (AurF): AurF is an enzyme which sequentically catalyzes the
conversion of aminoarenes to nitroarenes. However the metal ion composition is not
unequivocally determined as three groups via different accumulated experimental data claims that
the composition is (i) di-iron (ii) di-manganse (iii) iron-manganese. We have devised an
energetics-spectroscopic approach to elucidate the metal ion composition and our study
unequivocally proves that the composition is di-iron in these enzymes. (PCCP, 2012)
List of projects guided aboard:
1. Under-graduate project: dissertation title “DFT studies on chromic wheels” by Mr. N. Daniels.
(2004)
2. Diplom-project dissertation title “EDA analysis on the copper(II) bispidine complexes” by Mr.
S. Wunderlich. (2006)
3. Diplom-project dissertation title “DFT studies on the mechanism of ortho-hydroxylation” by
Mr. T. Stork. (2006)
4. Diplom-project dissertation title “QM-MM studies on Blue copper Proteins” by Mr. C. Haag.
(2006).
5. Diplom-project dissertation title “Solvation effects on the mechanism of ortho-hydroxylation”
by Mr. S. Knoppe (2007)
6. Diplom-project dissertation title “Mechanism of ortho-hydroxylation: A DFT exploration” by
Mr. C. Rolli. (2007)
List of projects guided at IIT Bombay.
M.Sc projects completed
1. “DFT studies on magnetic exchange interactions in dinuclear {NiIIGd
III} and trinuclear
{NiIIGd
IIINi
II} complexes” by N. Tibrewal, 2010.
2. “Mechanistic study of Iron promoted ortho-hydroxylation of aromatic compounds” A.
Kaushik, 2011.
3. “Density functional theory studies on dinuclear {MnIII
CuII} and tetranuclear {Mn
III2Cu
II2}
single molecule magnets” by B. Das, 2011.
4. “Magnetic properties of {Mn2Gd} and {Mn2Gd2} butterfly complexes – A computational
study”. P. Remya, 2011 (IRCC-Internship from Amrita Vishwa Vidyapeetham).
5. “Mechanistic insights on the oxygen transfer reactions of manganese(III/IV)-oxo
complexes: A DFT exploration” by A. Raju , 2012
6. Computational studies on Enodhedral Fullrenes Gd@C82 and Gd@C79N as Magnetic
memories” by N. Yadav, 2012
7. “Mechanistic studies on the demethylation of DNA by iron-2-oxoglutarate-dependent
oxygenase protein” by A. Neema, 2012
8. “Computational Approach to New Generation Molecular Nano Magnets” by Aparna G.
Nair, (IRCC-Internship from Amrita Vishwa Vidyapeetham). 2012
9. “Double exchange in mixed valance complexes” by Soumen Ghosh, 2013
10. “Mechanism of catalytic reaction by dinuclear Chromium pincer complex” Sayan Ghosh,
2013
11. “ Probing the exchange coupling in {Cu-Re} Pairs” by V. Archana ((IRCC-Internship
from Amrita Vishwa Vidyapeetham). 2013
12. “DFT studies on mechanism of Fe-nitrene mediated C-H activation reactions” by Prashi
Badkur, 2014.
13. “Mechanistic studies of methane activation by dinuclear highvalent iron-oxo complexes”
Asmita Singha, 2014.
M.Sc projects ongoing
1. “DFT studies on mechanism of Fe(IV)-Oxo mediated catalytic transformations” by Pooja
Agarwal, expected 2015.
2. “Mechanism of Magnetic coupling in Anisotropyic {LnCu} complexes” Faizan Ahamad,
expected 2015.
3. “Computational studies on nanomagnets” by Rahul Sehgal expected 2015.
4. “Calculation of ZFS of transition metal clusters” by Movva Parishudda Babu
PhD projects ongoing
1. “Computational approach to {3d-4f} Molecular Nano Magnets” by S. K Singh since July
2010.
2. “Mechanistic aspects of non-heme iron catalysed reactions” by A. Ansari since January
2011.
3. “Density functional studies on Lanthanide-radical interactions” by T. Gupta since July
2011.
4. “Studies on {3d-4f} complexes” by T. Rajeshkumar, January, 2012.
5. “Studies on transition metal-radical interactions” by S. Tiwary, January, 2012.
6. “Manganese mediated catalytic reactions” by B. Pandey, January, 2012.
7. “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.
8. “Molecular magents based on metallofullerenes” by M. K Singh since Jan, 2013.
9. “Diiron-oxo intermediates in catalytic C-H activation” M. Ansari, July, 2013 (Integrated
MSc-PhD)
10. “Modeling of magnets on surface” R. Nabi July 2014
Postdoctoral fellows Completed:
1. “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)
Postdoctoral fellows Ongoing:
1. “Computational studies on AurF enzymes and related magnetic interactions” by Dr.
Prabha Jayapal, research associate since July, 2010. (DST-Fast track fellow)
2. “Computational studies on Methane monooxygenase enzyme” by Dr. Nidhi Vyas, DST
fast-track fellow since May, 2012.
3. “Modelling lanthande based molecular magnets” Dr. Vel Murugan, Institute postdoctoral
fellow
Teaching:
1. 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)
2. 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).
3. CH-437 Transition metal Chemistry (Jan 2014, Jan 2015)
4. CH-105 - First year undergraduate students, general Chemistry (July, 2014)
Other courses taught:
1. CH-117L - Chemistry lab for undergraduate students
2. CH-103T – Tutorial for undergraduate Chemistry course CH-103
3. CH-105T - Tutorial for undergraduate Chemistry course CH-105
Research stay:
Dr. J. McGrady, Department of Chemistry, University of York, York, U.K. (Jan 2003)
Prof. S. Alvarez, Department of Chemistry, The University of Barcelona, Barcelona,
Spain. (March 2003 -April 2003) Funded by European commission “Improving Human
Potential” fellowship.
Collaborators:
Dr. E. K. Brechin, School of Chemistry, University of Edinburgh, Edinburgh, UK.
Prof. M. Atanasov, Institute of General and Inorganic Chemistry, Bulgarian Academy of
Sciences, Sofia, Bulgaria.
Prof. K. Murray, Department of Chemistry, Monash University, Australia.
Prof. S. Mohanta, University Calcutta, India.
Prof. V. Chandrasekhar, IIT-Kanpur, India.
Invited Talks:
In the department of chemistry, The University of Barcelona, Barcelona, Spain. (8 April
2003). “EPR and DFT studies on polynuclear transition metal clusters".
In the EURESCO conference on New Theoretical and Spectroscopical Approaches to
Inorganic Chemistry problems, San Feliu, Spain, 8th
September, 2004. “Calculation of
Exchange interaction in High spin Molecules” (Flash presentation)
In the department of chemistry, Bharathidasan University, Trichy, India. (3rd
December
2004) “Modelling molecular magnetism using Density functional Theory”
In the department of chemistry, Rajah Serfoji Government College, Thanjavur, India.
(January, 2005) “Application of DFT for the calculation of magnetic properties”
In the department of chemistry, University of Heidelberg, Germany. (14th
July 2006,
seminar SFB 623) “Epoxidation and 1, 2 –dihydroxylation of olefin by bispidine-FeIV
-
oxo complexes”
In the department of chemistry, Bharathidasan University, Trichy, India. (8th
June 2007)
“On the mechanism of epoxidation and 1,2 dihrdroxylation of olefins by a novel
bispidine-FeIV
=O complexes: A DFT investigation”
In the department of chemistry, Indian Institute of Technology Madras, Chennai, India. (9th
July 2007) “Epoxidation and 1,2 dihydroxylation of olefins by bispidine FeIV
=O
complexes: Mechanistic insights from the DFT calculations”
In the Theoretical chemistry symposium, Bangalore, 2009 “Modelling magnetic materials
using density functional theory”
In New Horizons in Chemistry, IIT-Bombay October, 2011 “Computational approach to
new generation magnetic materials”
In Asian Coordination Chemistry Conference, New Delhi, October, 2011, “Ferro-
Antiferro magnetically Coupled {3d-4f} complexes: Insights from density functional and
ab initio exploration”.
In IEEE – International Conference on Advances in Engineering, Science and
Management (IEEE-ICAESM, 2012), Nagapatinam, March, 2012.
Young Investigator award lecture, IIT-Bombay, “Computational approach to new
generation molecular nano magnts, 10th
August, 2012.
New direction in chemical sciences, “The role of Molecular Modelling in the
development of Molecule based magnets” New Delhi, December 7-9, 2012.
Theoretical chemistry symposium, IIT-Guwhati, December, 2012. “Computational
approach to Lanthanide Molecular Nano Magnets”
Department of Chemistry, University of Melbourne, Australia, 14th
January, 2013.
“Computational approach to Lanthanide Molecular Nano Magnets”
Nanoscience and Nanometerials, JNU, Delhi, March, 2013,
“Modelling Magnetic Materials: Where to from here?”
Modelling Chemical and Biological (Re)activity, 26th
Feb – 1st March, 2013.
“Magnetic Exchange Coupling Mediated by Weak - Interactions: Theoretical
Approach to Novel Single Chain Magnets”
INSA, 25th
April, 2013
“Modelling Magnetic Exchange Interactions In Molecular Nano Magnets and
Mechanism of Metal Mediated Catalytic Reactions”
LAVASA, February 14-15, 2013
“Role of molecular modeling in the development of self assembled monolayers ( SAMs)
based information storage devices”
Symposium on MODERN TRENDS IN INORGANIC CHEMISTRY - XV December 13-
16, 2013, IIT-Roorkee
“Role of High-Valent Metal-oxo Species in C-H Bond Activation: What Drives
Selectivity, Efficiency and Robustness in these Reactions?”
School of Chemistry, Bharathidasan University, Jan 21, 2013
“Role of Molecular modeling in the design of Molecular Nano Magnets”
AsCA’13, Hong Kong, 7-10 December 2013
“Correlation between Structure and Observed Magnetic Properties in {4f}, {3d-4f} and
{radical-4f} Complexes”
Indo-French Symposium on Functional Metal-Organics: Applications in Materials and
Catalysis, NISER, Bhubaneswar, February 24-26, 2014
“Synergy between Experiment and Theory: Examples from Magnetic Materials and
Metal Mediated Catalytic Reactions”
Department of Chemistry, Monash University, Australia, 17, June 2014.
Synergy Between Experiment and Theory: Examples from Magnetic Materials and
High-Valent Iron-oxo species Mediated Catalytic Reactions
The 41st International Conference on Coordination Chemistry (ICCC41), Singapore, 21 -
25 July 2014.
“Small Molecules Activation by High-Valent Metal-oxo Species: What Drives
Selectivity, Efficiency and Robustness in these Reactions?”
Indian Institute of Technology, Mumbai, 5th
August 2014
“Applications of DFT calculations to Materials Science and Metal Mediated Catalytic
Reactions”
Indo-German Conference on “Bioinspired Chemistry (IGCBIC-2014)” Banglore, India,
September 10-12, 2014
“Modelling Molecular Nano Magnets using density functional and ab initio
methods”
“7th
Asian Biological Inorganic Chemistry Conference (AsBIC7)”, Crown Plaza, Gold
Coast, Australia, 30th
November - 5th
December 2014.
“Role of Biomimetic Non-heme Iron Species in Aromatic Hydroxylation Reaction: A
Computational Investigation”
Centre of Theoretical Studies, IITkharagpur, 22nd
January 2015,
Role of Molecular modelling in the design of novel magnetic molecule
Nano India 2015, Thanjavur, January 29-30, 2015
“Study on Molecular Magnets”
MCBR4, University of Heidelberg, Germany,17 February - 22 February, 2015
“Applications in bioinorganic Chemistry”
Awards and Distinction:
First place in college in undergraduate course.
Fourth rank in the University level (undergraduate course, among several colleges).
Second rank in postgraduate study.
Qualified Lectureship-NET in National Eligibility Test (NET) conducted by
CSIR-UGC, India in December-2000
JNCASR summer research fellow – 2000
Overseas Scholarship scheme (OSS) and University funded research studentship
(URS) awarded by University of Manchester for doctoral studies.
Awarded several thousand hours computing time in EPSRC High performance
computing centre -RAL, London by submitting several successful scientific proposal.
Improving Human Potential (IHP) programme of the European commission
fellowship for a research stay in The University of Barcelona, Spain
Associate member of royal society of chemistry (AMRSC) for the year 2001-2004.
Alexander Von Humboldt research fellowship for the year of 2005-2007.
Marie-Curie Incoming International fellowship for the year of 2007-2009.
Refereeing in ACS, Rsc, Elsevier and Wiley journals.
Refereeing for research proposals for DST, BRNS India.
Young Investigator award, IIT-Bombay, 2012.
INSA medal for Young scientist, Indian national science academy, 2013.
Young Associate, Indian Academy of Science, Bangalore, 2013
List of Publications:
1. “Computational Examination on the Active Site Structure of a (Peroxo)diiron(III)
Intermediate in the Amine Oxygenase AurF.”
Jayapal,P.; Ansari,A. and Rajaraman,G.
Inorg. Chem. 2015. (Just Accepted) DOI:
2. “Digermylene Oxide Stabilized Group 11 Metal Iodide Complexes.”
Yadav,D.;Siwatch,R.K.;Sinhababu,S.;Karwasara,S.;Singh,D.;Rajaraman,G. and
Nagendran,S.
Inorg. Chem. 2015. (Just Accepted) DOI:10.1021/acs.inorgchem.5b01436
3. “Record High Magnetic Exchange and Magnetization Blockade in Ln2@C79N
(Ln=Gd(III) and Dy(III)) Molecules: A Theoretical Perspective.”
Singh,M.K.;Yadav,N.; Rajaraman,G.
Chem. Commun. 2015. (Just Accepted) DOI:10.1039/C5CC06642E
4. “Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f}
SMMs: A Theoretical Perspective.”
Singh,S.K.; Beg,M.F.;Rajaraman,G.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1039/C5DT02695D
5. “Carboxylate free Μoxo bridged ferric wheel with a record exchange coupling.”
Ahmed,N.; Upadhyay,A.; Rajeshkumar, T.; Vaidya, S.; Schnack,J.; Rajaraman,G.;
Shamugam,M.
Dalton Trans. 2015. (Just Accepted) DOI:10.1039/C5DT02695D
6. “Switching the orientation of Jahn-Teller axes in oxime-based MnIII dimers and its
effect upon magnetic exchange: a combined experimental and theoretical study.”
Komar,P.; Rajeshkumar,T.; Nichol, G.S.; Pitak, M. B.; Rajaraman,G.; Brechin,E.K.
Dalton Trans. 2015. (Just Accepted) DOI:10.1039/C5DT03615A
7. “Large Hexadecametallic {MnIII–LnIII} Wheels: Synthesis, Structural, Magnetic,
and Theoretical Characterization”
Vignesh,K. R.; Langley,S.K.; Moubariki, B.; Murray, K. S.; Rajaraman,G.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1002/chem.201503424
8. “Single-molecule magnetism, Enhanced Magnetocaloric Effect and Toroidal
Magnetic Moments in a Family of Ln4 Squares”
Das,C.; Vaidya,S.; Gupta, T.; Frost, J. M.; Righi,M.; Brechin, E. K.; Affronte, M.;
Rajaraman, G.; Shanumgam,M.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1002/chem.201502720
9. “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”
Costes, J. P.; Padilla, S. T.; Oyarzabal, I.; Gupta,T.; Duhayon, C.; Rajaraman, G.;
Colacio, E.
Chem. Eur. J. 2015. (Just Accepted) DOI:10.1002/chem.201501500
10. “Magnetic Relaxation in Single Electron Single-Ion Ce(III) Magnets: Insights from
ab initio calculations”
Singh, S.K.; Gupta, T.; Ungur, L.; Rajaraman, G.
Chem. Eur. J. 2015. (Just Accepted) DOI: 10.1002/chem.201501330
11. “Oxidation of Methane by an N-bridged High-Valent diiron-Oxo Species: Electronic
Structure Implications to the Reactivity”
Ansari, M., Vyas, N., Ansari, A., Rajaraman, G.
Dalton Trans. 2015 Just Accepted
12. “Turning a “useless” ligand into a “useful” ligand: a magneto-structural study of an
unusual family of CuII wheels derived from functionalised phenolic oximes”
Frost, J. M., Stirling, R. J., Sanz, S., Vyas, N., Nichol, G. S., Rajaraman, G., Brechin,
E. K.
Dalton Trans. 2015 Just Accepted
13. “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 and Muralee Murugesu
Dalton Trans., 2015, Accepted Manuscript DOI: 10.1039/C5DT00497G
14. “Stability of molecular layer deposited zincone films: experimental and theoretical
exploration”
Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar
RSC Adv., 2015,5, 29947-29952
15. “Atomic layer deposition of Zn3N2 thin films: growth mechanism and application in
thin film transistor”
Soumyadeep Sinha, Devika Choudhury, Gopalan Rajaraman and Shaibal K. Sarkar
RSC Adv., 2015,5, 22712-22717
16. “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 and Maheswaran Shanmugam
Chem. Commun., 2015,51, 6137-6140
17. “Single-step conversion of silathiogermylene to germaacid anhydrides: Unusual
reactivity”
Karwasara, S., Yadav, D., Jha, C.K.,Rajaraman, G., Nagendran, S
Chem. Commun. 2015, 51, 4310-4313
18. “Theoretical studies on polynuclear {CuII 5Gd
III n} clusters (n = 4, 2): Towards
understanding their large magnetocaloric effect”
Rajeshkumar, T., Annadata, H.V., Evangelisti, M., Langley, S.K., Chilton,
N.F., Murray, K.S., Rajaraman, G.
Inorg. Chem. 2015, 54 (4), 1661-1670
19. “Neutral diiron(iii) complexes with Fe2(μ-E)2 (E = O, S, Se) core structures:
Reactivity of an iron(i) dimer towards chalcogens”
Fohlmeister, L., Vignesh, K.R., Winter, F., Moubaraki, B., Rajaraman, G., Pöttgen,
R., Murray, K.S., Jones, C.
Dalton Trans. 2015, 44 (4), 1700-1708
20. “Discrete {GdIII
4M} (M = GdIII
or CoII) pentanuclear complexes: a new class of
metal-organophosphate molecular coolers”
Gupta, K, S., Dar, A. A., Rajeshkumar, T., Kuppuswamy, S., Langley, K. S.,
Murray, S. K., Rajaraman, G, Murugavel, R.*
Dalton Trans., 2015, 44, 5961-5965
21. Can CH⋯π interactions be used to design single-chain magnets?
Singh, M.K., Rajaraman, G.
Chemistry - A European Journal, 2015, 21 (3), 980-983
22. C-H bond activation by metal-superoxo species: What drives high reactivity?
Ansari, A., Jayapal, P., Rajaraman, G.
Angew. Chem. Int. Ed., 2015, 54 (2), 564-568
23. What controls the magnetic exchange interaction in mixed- And homo-valent Mn7
disc-like clusters? a theoretical perspective
Vignesh, K.R., Langley, S.K., Murray, K.S., Rajaraman, G.
Chemistry - A European Journal, 2015, 21 (7), 2881-2892
24. “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 Langley, Jame P. S. Walsh, Keith S Murray, Gopalan Rajaraman,
Maheswaran Shanmugam
Chem. Commun. 2015, 51 (18), 3739-3742
25. “A truncated [MnIII
12] tetrahedron from oxime-based [MnIII
3O] building blocks”
Frost, J. M.; Sanz, S.; Rajeshkumar,T.; Pitak, M. B.; Coles, S. J.; Rajaraman, G.;
Wernsdorfer, W.; Schnack, J.; Lusby, P. J.; Brechin, E. K.
Dalton. Trans. 2014, 43, 10690
26. “Unprecedented magnetic relaxation via the fourth excited state in low-coordinate
lanthanide sigle-ion magnets: a theoretical perspective”
Saurabh Kumar Singh, Tulika Gupta, Maheswaran Shanmugam, Gopalan Rajaraman,
Chem. Commun., 2014 50 (98), 15513-15516
27. “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)
28. “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), 10054-10059
29. “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, 38182
30. “How Strongly the Magnetic Anisotropy and the Coordination Numbers are
Correlated in Lanthanide Based Molecular Magnets?”
Tulika Gupta and Gopalan Rajaraman*
JCSC-D-14-00447 (Chemical Crystallography), 2014. (Indian Academy of sciences)
31. “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*
JCSC, 2014
32. “Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-ion
Magnets”
Saurabh Kumar Singh, Tulika Gupta and Gopalan Rajaraman*
Inorg. Chem. 53 (20), 10835-10845
33. “Magnetic Anisotropy of Mononuclear Ni(II) complexes: On the Importance of
Structural Diversity and the Structural Distortions”
Saurabh Kumar Singh, Prashi Badkur, Tulika Gupta and Gopalan Rajaraman*
Chemistry - A European Journal, 2014, 20 (33), 10305-10313.
34. “Characterization of a robust Co(II) fluorescent nanomagnet deposited intact on
HOPG”
María José Heras Ojea, Daniel Reta Mañeru, Lidia Rosado,
Juan Rubio Zuazo,
German R. Castro, Subrata Tewary, Gopalan Rajaraman, Guillem Aromí, Erika
Jiménez, and E. Carolina Sañudo,*
Chemistry - A European Journal, Chem. Eur. J., 2014, 20 (33), 10439-10445.
35. “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 Mondal,
Stuart K.
Langley, Keith S. Murray,
Gopalan Rajaraman,* and Maheswaran Shanmugam*
Chem. Comm. 50 (64), 8838-8841
36. "Are Ligand Stabilized Carboxylic Acid Derivatives with Ge=Te Bonds Isolable?"
Siwatch, Rahul; Yadav, Dhirendra; Mukherjee, Goutam; Rajaraman, Gopalan;
Nagendran, Selvarajan.
Inorg. Chem. 2014 53 (10), 5073-5079.
37. “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*
Journal of Organometallic Chemistry, 2014. ELSEVIER
38. “Magnetic exchange in {GdIII–radical} complexes: method assessment, mechanism
of coupling and magneto-structural correlations”
Tulika Gupta, Thayalan Rajeshkumar and Gopalan Rajaraman*
Phys. Chem. Chem. Phys., 2014, Advance Article, 16 (28), 14568-14577
39. “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), 14601-14613
40. “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, Prof. Dr. Ashutosh Kumar, Prof. Dr. Gopalan Rajaraman*
and Prof. Dr. Maheswaran Shanmugam*
Chemistry - A European Journal, 2014, 20 (20), 6061-6070
41. “Combining Complementary Ligands into one Framework for the Construction of a
Ferromagnetically Coupled [MnIII
12] Wheel”.
Dr. Sergio Sanz, Jamie M. Frost, Thayalan Rajeshkumar, Dr. Scott J. Dalgarno, Dr.
Gopalan Rajaraman*, Dr. Wolfgang Wernsdorfer, Prof. Jürgen Schnack
*, Dr. Paul. J.
Lusby and Prof. Euan K. Brechin*
Chemistry - A European Journal, 2014, 20, 3010–3013.
42. “Fluoride-Bridged {GdIII
3MIII
2} (M=Cr, Fe, Ga) Molecular Magnetic Refrigerants”
Kasper S. Pedersen, Dr. Giulia Lorusso, Juan José Morales, Dr. Thomas
Weyhermüller, Dr. Stergios Piligkos, Saurabh Kumar Singh, Dennis Larsen, Magnus
Schau-Magnussen, Dr. Gopalan Rajaraman, Dr. Marco Evangelisti,* and Prof. Dr.
Jesper Bendix*
Angew. Chem. Int. Ed., 2014, 53, 2394–2397.
43. “Probing the Origin of Magnetic Anisotropy in a Dinuclear {MnIII CuII } Single-
Molecule Magnet: The Role of Exchange Anisotropy”.
Saurabh Kumar Singh and Dr. Gopalan Rajaraman*
Chemistry - A European Journal, 2014, 20 (18), 5214-5218
44. “Data Set for Modelling Reaction Mechanisms Using Density Functional Theory:
Mechanism of Ortho-hydroxylation by High-valent Iron-oxo Species”
Gopalan Rajaraman* and Azaj Ansari
Dataset Papers, 2013. (Hindawi Publishing Corporation)
45. “ Syntheses, Structures, Magnetic Properties and Density Functional Theoretical
Magneto-Structural Correlations of Bis(-Phenoxo) and Bis(-Phenoxo)--Acetate
Dinuclear FeIII
NiII Compounds Derived from a Tetraiminodiphenolate Macrocyclic
Ligand”
Susanta Hazra, Sagarika Bhattacharya, Mukesh Kumar Singh, Luca Carrella, Eva
Rentschler, Gopalan Rajaraman,* and Sasankasekhar Mohanta*
Inorg. Chem. 2013, 52 (22), 12881-12892.
46. “Digermylene Oxide Complexes: Facile Synthesis and Reactivity”
Rahul Kumar Siwatch, Dhirendra Yadav, Goutam Mukherjee, Gopalan Rajaraman,
and Selvarajan Nagendran*,
Inorg. Chem. 2013, 52 (23), 13384–13391.
47. “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 and Gopalan Rajaraman*
Chemistry - A European Journal, 2014, 20, 113-123.
48. “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 and Gopalan Rajaraman*
Dalton Trans., 2013, 42, 16518-16526. (Hot article, Cover)
49. “Enhancing the double exchange interaction in a mixed valence {VIII
–VII} pair: a
theoretical perspective”
Soumen Ghosh, Saurabh Kumar Singh, Subrata Tewary and Gopalan Rajaraman*
Dalton Trans., 2013, 42, 16490-16493.
50. “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-François Lètard, Kuduva R.
Vignesh, Gopalan Rajaraman, Stuart R. Batten and Keith S. Murray
Dalton Trans., 2013, 42, 16494-16509. (Hot article)
51. “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.
52. “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 and Keith S. Murray*
Inorg. Chem. 2013, 52, 7557-7572.
53. “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, Høgni
Weihe, Gopalan Rajaraman* and Jesper Bendix*
Chem. Comm. 2013, 49, 5583.
54. “Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do properties change
upon grafting?”
Federico Totti* Gopalan Rajaraman, Marcella Iannuzzi and Roberta Sessoli
J. Phys. Chem. C. 2013, 117, 7186.
55. “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 and
Gopalan Rajaraman*
Polyhedron. 2013, 66, 81-86. (ELS)
56. Iron(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 and Andreas Grohmann*
Eur. J. Inorg. Chem. 2013, 2013, 5 958.
57. “Theoretical Perspectives on Redox “Non-Innocent” Oxazolidine N-Oxide Iron
Nitroxide Complexes”
Subrata Tewary, Ian A. Gass, Keith S. Murray* and Gopalan Rajaraman*
Eur. J. Inorg. Chem. 2013, 2013, 5 1024. (Wiley) 9
58. “Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-
4f} pair: A case study on dinuclear {V(IV)-Gd(III)} complexes”
Saurabh Kumar Singh and Gopalan Rajaraman*
Dalton Trans. 2013, 42, 3623.
59. “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 and Gopalan Rajaraman*
J. Am. Chem. Soc. 2013, 135, 4235.
60. “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* and
Leigh F. Jones*
Dalton Trans, 2013, 42, 207.
61. “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 Kozłowski, Michał Antkowiak, Tatiana Guidi,Tulika
Gupta, Harapriya Rath, Robert J. Woolfson, Grzegorz Kamieniarz, Robin G.
Pritchard,Høgni Weihe, Leroy Cronin, Gopalan Rajaraman, David Collison, Eric
J. L. McInnes and Richard E. P. Winpenny*
Proc. Natl. Acad. Sci. 2012, 109, 19113.
62. "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.
63. “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 and Gopalan Rajaraman*
Polyhedron, DOI: 10.1016/j.poly.2012.06.017 In press (Invited Werner’s special
issue) 3
64. “Is radical bridge a route to strong exchange interactions in lanthanide
complexes?Computational Examination”
Thayalan Rajeshkumar and Gopalan Rajaraman*
Chem. Comm. 2012, 7856.
65. “A Computational Examination on the Structure, Spin State Energetics and
Spectroscopic Parameters of High- valent FeIV
=NTs Species’’
Madhavan Jaccob and Gopalan Rajaraman*
Dalton Trans. 2012, 41, 10430.
66. “On the controversy of metal ion composition on Amine oxygenase (AurF):A
computational investigation”
Prabha Jayapal* and Gopalan Rajaraman*
Phys. Chem. Chem. Phys, 2012, 14, 9050.
67. “A Computational Insight into a Gold(I) N-heterocyclic Carbene Mediated Alkyne
Hydroamination Reaction”
Madanakrishna Katari, Gopalan Rajaraman* and Prasenjit Ghosh*
Inorg. Chem. 2012, 51, 5593.
68. “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*, and Leigh F. Jones*
Chem. Eur. J. 2012, 18, 5906.
69. “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* and Federico Totti*
Theo. Chem. Acc. 2012, 131,1150. (springer)
70. “Density functional theory study of speciation of Uranyl ion in Fulvic Acid and
Humic Acid”
Mahesh Sundararajan, Gopalan Rajaraman and Swapan Ghosh*
Phys. Chem. Chem. Phys. 2011, 13, 18038.
71. “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.
72. “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 Sañudo, Sasankasekhar Mohanta*
Inorg. Chem. 201, 50, 7257.
73. “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.
74. “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
75. “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.
76. “Distribution and Transferability of Spin-Hamiltonian Parameters in a Family of
Cr(III)7M(II) Wheels”
Stergios Piligkos, Høgni 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. McInnes
Chem. Eur. J. 2009, 15, 3152.
77. “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 Gatteschi
Dalton Trans. 2009, 3153.
78. “Modeling thiols on Au(111). Structural, thermodynamic, and magnetic properties of
simple thiols and thiol- radicals”
Alessandro Bencini, Gopalan Rajaraman, Federico Totti, Matteo Tusa
Superlattice Mircrost., 2009, 46, 4. (ELS)
79. “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.
80. “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.
81. “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. (Wiley)
82. “Epoxidation of cyclooctene by a non-heme FeIV
=O complex: A density functional
study”
Peter Comba, Gopalan Rajaraman
Inorg. Chem., 2008, 47, 78.
83. “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.
84. “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.
85. “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 Rajaraman
Angew. Chem. Int. Ed. Eng. 2007, 46, 8067.
86. “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.
87. “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, and
Euan K. Brechin.
Inorg. Chem. 2006, 45, 6782.
88. “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 Schröder, Grigore A. Timco, Floriana Tuna, Wolfgang Wernsdorfer and
Richard E. P. Winpenny.
Chem. Eur. J. 2006, 35, 8961.
89. “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.
90. “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.
91. “DFT models for coppe(II) bispidine complexes: Structures, stabilities, isomerism,
spin distribution and spectroscopy”
Mihail Atanasov, Peter Comba, Bodo Martin, Vera Müller, Gopalan Rajaraman and
Heidi Rohwer.
J. Comput. Chem. 2006, 12, 1263.
92. “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.
93. “Synthesis and Binding Properties of Dendritic Oxybathophenanthroline Ligands
towards Copper(II)”
Holger Stephan, Gerhard Geipel, Gert Bernhard,Uwe Hahn, Fritz Vögtle, Peter
Comba, Gopalan Rajaraman.
Eur. J. Inorg. Chem. 2005, 22, 4508.
94. “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.
95. “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.
96. “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.
97. “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.
98. “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.
99. “Magnetic and theoretical characterization of a ferromagnetic Mn(III) dimer”
Gopalan Rajaraman, E. Carolina Sañudo, Madeleine Helliwell, Stergios Piligkos,
Wolfgang Wernsdorfer, George Christou, and Euan K. Brechin. Polyhedron. 2005,
24, 2450.
100. “A Family of Manganese Rods: Syntheses, Structures and Magnetic Properties”
Gopalan Rajaraman, Murugesu, Muralee, Sañudo 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.
101. “New Routes to Polymetallic Clusters: Fluoride-Based Tri-, Deca- and
Hexaicosametallic Mn(III) Clusters and their Magnetic Properties”
L. F Jones, , Gopalan Rajaraman, J Brockman, M Murugesu, J Raftery, S. J Teat, W.
Wernsdorfer, G. Christou, E. K Brechin, D Collison,
Chem. Eur. J. 2004, 10, 5180.
102. “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.
103. “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.
104. “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.
105. “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.
106. “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.
107. “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.
108. “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.
109. “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.
110. “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.
111. “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.