Publications

M. Shabeeb, S. Panda, Satish, B. Kalal, S. Baweja, K. Kumari, Saurabh Kumar Singh, Surajit Maity* "Non-covalent C···N Interaction to Capture CO2 on a Neutral Aromatic Molecule in the Gas Phase: Experimental Determination of the UV-Induced Adsorption Energy  ", submitted 2025

B. Yao*, Akshay P. Singh, J. Xi, S. Liu, N. Zhao, Y.-F. Deng, Saurabh Kumar Singh* and Y. Z. Zhang* "Redox-Switchable Symmetry Transition in Benzoquinone-Bridged Co(II) Single-Molecule Magnets: Trigonal Prismatic to Octahedral ", submitted 2025

A. Ramesh, K. Kumari, D. D. Nayak, P. K. Sahu, Saurabh Kumar Singh*, S. Challapalli*, "Boosting Glucose Electrooxidation Activity of NiCo2O4 Spinel by Copper Doping for Efficient Nonenzymatic Glucose Sensing ", submitted 2025

M. Choudhary, T. K. Panda* and Saurabh Kumar Singh*, "Mechanistic Insights into Neosilyllithium-Catalyzed Hydroboration of Nitriles, Aldehydes, and Esters: A DLPNO-CCSD(T) Study ", Phys. Chem. Chem. Phys., 2025 (Just accepted)

K. Kumari, G. Mishra, Saurabh Kumar Singh*, "Nanostructuring of Dysprosocenium Single-Ion Magnets through Encapsulation in MOFs: A Promising Approach to Achieve High Axiality and Ambient Stability with Long-Range Ordering",  Inorg. Chem. 2025 (Just accepted)

P. Haldar, N. Barman, I. Tarannum, S. Mukhopadhyay, B. Schwarz*, Saurabh Kumar Singh* and J. Goura,* "Tetranuclear {LnIII}4 Complexes Possessing Homometallic O-Capped Structural Subunits: Study of Magnetic and Photoluminescent Properties", Dalton Trans., 2025 (Just accepted)

N. Ahmed, M. Nandeshwar, P. P. Sahu, Pradip K. Sahu, S. Konar*, Saurabh Kumar Singh* and G. Prabusanakar* "Interplay with axial halide ligands (Fˉ, Clˉ, Brˉ) to modulate or switch the magnetic anisotropy in octahedral [CoII(L)2X2] complexes",  Chem. Asian J. 2025 (Just accepted)

I. Tarannum, P. P. Sahu, S. Moorthy, S. Gupta, Saurabh Kumar Singh*, "Electronic structure, covalency and magnetic anisotropy in [AnCp3] (where An = Th-Cf) complexes: Insights from first principle calculations",  Chem. Asian J. 2025 (Just accepted) (HOT TOPIC:  MAGNETIC MATERIALS) 

D. Chevella, M. Choudhary, D. Dhakar, S. Majumdar*, Saurabh Kumar Singh*, and C. Thota ,"FCC Spent Catalyst: A Reusable Catalyst for Efficient Esterification to Synthesize Wax Esters, Acrylates and Plasticizers", New J. Chem., 2025, (Advance article)

A. Joshi, L. Chavada, M. Choudhary, D. Patel, P. Mishra, S. Patil, B. Sridhar, Saurabh Kumar Singh* and A. K. Pandey* "Synthesis of Cytogenin Analogue via C(sp2)-H Functionalization Under Ru(II) Catalysis and DFT Analysis", Synlett 2025, 36, A–G

K. Kumari, S. Moorthy, Saurabh Kumar Singh* "Single-ion magnet behaviour in highly axial lanthanide mononitrides encapsulated in boron nitride nanotubes: a quantum chemical investigation", Dalton Trans., 2025, 54, 4715-4727

S. Roy, T. Ghorui, D. Jana, S. C. Patra, S. Pramanik, S. Moorthy, Saurabh Kumar Singh, S. Mehta, A. Mondal, K. Pramanik* "Intramolecular Redox-driven Synthesis of Mono- and Diradical Complexes of Iridium(III): Molecular and Electronic Structure, Electrochemistry, and Spin-Communication", Chem. Eur. J. 2025, 31, e202404027

S. Saha*, I. Tarannum, P. Pal, R. Datta, S. Bala, A. Ghosh, Saurabh Kumar Singh*, R. Mondal* "Electrical–Magnetic Properties of Solvent-Induced Di- and Hexanuclear Lanthanide Complexes Based on an Unorthodox N-Rich Ligand", Cryst. Growth Des. 2025, 25, 3, 624–638

R. Kaur, A. Malik, R.Gupta, K. Kumari, Saurabh Kumar Singh, P.Bueno, P. Mondal*, "Electrochemically grafted molecular layers as on-chip energy storage molecular junctions ", Chem. Sci., 2025, 16, 3560-3570

T. Bhat, V. Suman, M.Choudhary, Saurabh Kumar Singh* and Kishore Natte* "Selective Reduction of Structurally Diverse N-Heteroarenes Enabled by a Homogeneous Titanium Catalyst", J. Catal., 2025, 443, 115937

S. Sagar, P. Nath, S. L. Sunar, A. Ray, M. Choudhary, A.Sarkar, Saurabh Kumar Singh* and Tarun K. Panda*, "Green synthesis of poly ε-caprolactone using a metal-free catalyst via non-covalent interaction ", Green Chem., 2025, 27, 527-534

R. Gupta, A. Malik, P. Sachan, K. Kumari, Saurabh Kumar Singh*, L. Mena, P. Mondal* "Unlocking the Potential of Redox-Active Copper Complexes in Thin Films via Proton-Coupled Electron Transfer for Enhanced Supercapacitor Performance", Adv. Func. Mater., 2025, 35, 8, 2415740

D. Shao, B. Saswat Abhilash, J. Zhu, H.-N. Wang, Z. Tian, Saurabh Kumar Singh*, X.-Y. Wang* "A Cyanide-Bridged FeCo5 Square-Pyramidal Single-Ion Magnet", Cryst. Growth Des., 2024, 24, 21, 8703–8708

I. Tarannum, Saurabh Kumar Singh* "Unravelling Electronic Structure, Bonding and Magnetic Properties of Inorganic Dysprosocene Analogues [Dy(E4)2]- (E= N, P, As, CH)", Phys. Chem. Chem. Phys., 2025, 27, 4109-4120

K. Kumari, Saurabh Kumar Singh* "Substituted Fullerenes as a Promising Capping Ligand Towards Stabilization of Exohedral Dysprosium Organometallic Complexes with Giant Magnetic Blockade Barriers: A Theoretical Study", Dalton Trans., 2024, 53, 16495-16511 (Dalton Transactions HOT Articles)

B. Dutta, I. Tarannum, Z. Jaglicic, Saurabh Kumar Singh*, D. Ray* "Varying Anion Coordination in New Families of Dinuclear NiIILnIII Complexes:  Zero Field Slow Relaxation of Magnetization and Theoretical Validations ", Dalton Trans., 2025, (Advance article)

Dong Shao*, S. Moorthy, Yang-Lu Zhang, Z. Jiong, Z. Junulun, Saurabh Kumar Singh* Y. Z. Zhang, Xin-Yi Wang "Tuning Magnetic Anisotropy of Four-Coordinated Cobalt(II) in Chain Complexes via Varying Organic Linkers", Crys. Growth Des., 2024, 24, 17, 7202–7211

S. Mandal, D. Harijan,  K. Kumari, Saurabh Kumar Singh*, A. Rengan*, and Ganesan Prabusankar* "Discrete Copper(I) Chalcogenones with a Short Metal-Metal Interaction", New J. Chem., 2024, 48, 12501-12509

R. Gupta, A. Malik, K. Kumari, Saurabh Kumar Singh, V. Vincent, Prakash Mondal* "Metal-free Platforms for Molecular Thin Films as High-performance Supercapacitors ", Chem. Sci., 2024, 15, 8775-8785

A. Sengupta, Saurabh Kumar Singh, R. Kumar* "Support Vector Machine based prediction models for drug repurposing and designing novel drugs for colorectal cancer", ACS Omega 2024, 9, 16, 18584–18592)

P. Kalita, K. Kumari,  P. Kumar, V. Kumar, Saurabh Kumar Singh*, G. Rogez*, and V. Chandrasekhar* "Eight-Coordinate Mono- and Dinuclear Dy(III) Complexes Containing a Rigid Equatorial Plane and an Anisobidentate Carboxylate Ligand in the Axial position: Synthesis, Structure and Magnetism", Dalton Trans., 2024, 53, 10521-10535

S. Moorthy, I. Tarannum, K. Kumari, Saurabh Kumar Singh* "A Highly Anisotropic Family of Hexagonal Bipyramidal Dy(III) Unsaturated 18-Crown-6 Complexes Exceeding Blockade Barrier over 2700K: A Computational Exploration", Dalton Trans., 2024, 53, 12073-12079 (Dalton Transactions HOT Articles)

N. Ahmed, P. P. Sahu,  A. Chakraborty, J. F. Gonzalez, J. Ali, F. Pointillart, Saurabh Kumar Singh*, and V. Chandrasekhar* "In situ Hydrolysis of a Carbophosphazene Ligand Leads to One-Dimensional Lanthanide Coordination Polymers. Synthesis, Structure and Dynamic Magnetic Studies. Observation of a Triple Magnetic Relaxation", Dalton Trans., 2024, 53, 11563-11577

S. Naskar, D. Maity,  A. Dixit, M. Freitga, K. Kumari, Saurabh Kumar Singh, M. Deepa* "A Förster resonance energy transfer enabled photo-rechargeable battery with an energetically misaligned Cu-porphyrin dye/Cu:V2O5 photocathode", J. Mater. Chem A. 2024, 12, 15203-15226

J. Zhu, K. Kumari, S. Chen, J. Yang, J. Yang, L. Shi, Saurabh Kumar Singh* and Y.-Z. Zhang* "Magnetic and Porous regulation in Cobalt(II) Hydrogen-Bonded Organic Framework via Supramolecular Isomerism",  Cryst. Growth Des. 2024, 24, 8, 3449–3457

P. Shukla, I. Tarannum, S. Roy, A. Rajput, Prem Lama, Saurabh Kumar Singh*, J. Kłak and Sourav Das* "Role of Diamagnetic Zn(II) ion on the SMM Properties of a Series of Trinuclear ZnDy2 and Tetranuclear Zn2Dy2 (LnIII = Dy, Tb, Gd) Complexes: A Combined Experimental and Theoretical Studies", Dalton Trans., 2024, 53, 7053-7066

J. Kumar, I. Tarannum, Saurabh Kumar Singh*, K. C. Mondal* "A Spin Frustrated Azide and Alkoxide Bridged Hetero-bimetallic Mixed Valence MnIIMnIII2NiII4 Disc with S = 17/2 or 19/2", ACS omega. 2024, 9, 5, 5809–5818

N. Sarki, S. Kumawat, M. Choudhary, A. Naranai, Saurabh Kumar Singh*, K. Natte* "Selective Hydrogenation of Carbonyl Compounds and Olefins using an Efficient Combination of Homogeneous RuCl3/1,10-Phenanthroline",J. Catal. 2024, 429, 115248

D.-Q. Wu, K. Kumari, Y. Wan, X. Gao, M. Guo, G. Liu, D. Shao*, B. Zhai, and Saurabh Kumar Singh* "Binuclear cobalt(II) and two-dimensional manganese(II) coordination compounds self-assembled by mixed bipyridine-tetracarboxylic ligands with single-ion magnet properties", Dalton Trans. 2023, 52, 16197-16205

A. Dey*, J. Ali, S. Moorthy, J. F. Gonzalez, F. Pointillart,* Saurabh Kumar Singh*, V. Chandrasekhar* "Field Induced Single Ion Magnet Behavior in CoII Complexes in Distorted Square Pyramidal Geometry", Dalton Trans. 2023, 52, 14807-14821

I. Tarannum, S. Moorthy and Saurabh Kumar Singh* "Understanding Electrostatics and Covalency Effects in Highly Anisotropic Organometallic Sandwich Dysprosium Complexes [Dy(CmRm)2] (where R = H, SiH3, CH3 and m = 4 to 9): A Computational Perspective", Dalton Trans. 2023, 52, 15576-15589

R. Kumar, K. Bano, M. Choudhary, J. Sharma, K. Pal,  Saurabh Kumar Singh* and Tarun K. Panda*  "Zirconium Complex as an Efficient Catalyst in the Hydroboration of Nitriles, Alkynes, and Carboxylic Esters - a Combined Experimental and Computational Study ", Organometallics. 2023,42, 16, 2216–2227

S. Kumar, K. Kumari, Saurabh Kumar Singh, B. Z. Dholakiya, R. Jangir "Amorphous Tetrazine-Triazine-Functionalized Covalent Organic Framework for Adsorption and Removal of Dyes", New J. Chem. 2023, 47, 13676-13686

A. Joshi, S. Moorthy, L. R. Chavada, Saurabh Kumar Singh* and A. K. Pandey* "Ru(II)/Ru(IV) Catalyzed C(sp2)-H Allylation cum Alkene Difunctionalization to Access Isochroman-1-imines", Chem. Comm. 2023, 59, 9497-9500

M. S. S. Vinod Mouli, D. Mondal, K. Kumari, Saurabh Kumar Singh*, A. K. Mishra* "Stabilizing hydroperoxyflavin intermediate formation via a peptide appendage: a neutral flavoenzyme model", Org. Biomol. Chem. 2023, 21, 3311-3316

L. Tao, J. Yang, S. Moorthy, D. Shao*, Saurabh Kumar Singh* and Y.-Z. Zhang "Incorporating the Highly Anisotropic 4-coordinate Co(II) Ions within One-dimensional Coordination Chains", Cryst. Growth Des. 2023, 23, 4, 2980–2987

Pankaj Kalita, Naushad Ahmed, Shruti Moorthy, Viginie Béreau, Arun Kumar Bar, Prakash Nayak, J.-P. Sutter*, Saurabh Kumar Singh*, V. Chandrasekhar*" Slow Magnetic Relaxation in a Homoaxially Phosphine oxide Coordinated Pentagonal Bipyramidal Dy(III) Complex ", Dalton Trans. 2023,52, 2804-2815

Xing-Cai Huang,* W. Yong, Shruti Moorthy, Z.-Y. Su, J.-J. Kong and Saurabh Kumar Singh*, "A pentagonal bipyramidal Co(II) single-ion magnet based on an asymmetric tetradentate ligand with easy plane anisotropy", Polyhedron 2023, 116275.

Dhiraj Siddhartha Ingle, Aditya Chandrakant Yadav, Kusum Kumari, Saurabh Kumar Singh, Deepu J. Babu, Kotagiri Venkata Rao*, "Post-synthetic π-extension of perylene conjugated porous polymer via APEX reactions: Tunable optical and gas storage properties ",Chem. Commun., 2023,59, 454-457

Yue Zhou, Shruti Moorthy, Xiao-Qin Wei,* Saurabh Kumar Singh*, Zhengfang Tian and Dong Shao, "A porous cobalt(II) single-ion magnet framework exhibiting high room temperature proton conductivity", Dalton Trans., 2023,52, 909-918

Dong Shao*, Prem Prakash Sahu, W. J. Tang, Yang-Lu Zhang, Y. Zhou, X. Q. Wei*, Z. Tian* and Saurabh Kumar Singh*, "A single-ion magnet building block strategy toward Dy2 single-molecule magnets with enhanced magnetic performance", Dalton Trans. 2022 51, 18610-18621

Soumalya Roy, Pooja Shukla, Naushad Ahmed*, M.-H. Du, Ibtesham Tarannum, X-J. Kong, T. Gupta*, Saurabh Kumar Singh*, Sourav Das*, "Interplay between anisotropy and magnetic exchange to modulate magnetic relaxation behaviors of phenoxo bridged Dy2 dimers with axial β-diketonate co-ligands ", Dalton Trans. 2022, 51, 18187-18202

Dong Shao,* W. Tang, Z. Ruan, X. Yang, Le Shi, X.-Q. Wei, Z.Tian, K. Kumari, Saurabh Kumar Singh*, "Water-driven reversible switching of single-ion magnetism and proton conduction in a dysprosium sulfonate", Inorg. Chem. Front. 2022, 9, 6147-6157

Duncan H. Moseley, Zhiming Liu, Alexandria N. Bone, Shelby E. Stavretis, Saurabh Kumar Singh, Mihail Atanasov, Zhenguang Lu, Mykhaylo Ozerov, Komalavalli Thirunavukkuarasu, Yongqiang Cheng, Luke L. Daemen, Daphné Lubert-Perquel, Dmitry Smirnov, Frank Neese, A. J. Ramirez-Cuesta, Stephen Hill, Kim R. Dunbar, Zi-Ling Xue*, "Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in a Tetrahedral Cobalt Complex ", Inorg. Chem. 61, 17123–17136

Amit, Chakrabarty, Naushad Ahmed, Shruti Moorthy, J., Ali, J. Gaura, Saurabh Kumar Singh*,  Guillaume Rogez*, V. Chandrasekhar*, "Exchange-Driven Slow Relaxation of Magnetization in NiII2LnIII2 (LnIII = Y, Gd, Tb and Dy) Butterfly complexes: Experimental and Theoretical Studies ", Dalton Trans. 2022, 51, 14721-14733

Girbide Amitkumar Ramakant, Naushad Ahmed, Ibtesham Tarannum, Sakshi Mehta, Muneshwar Nandeshwar, Abhishake Mondal,* Saurabh Kumar Singh,* Ganesan Prabusankar*, "Ln III (Ln = La, Gd and Dy) Benzimidazolium Tricarboxylate Coordination Polymers with Hydrogen Bonding Modulated Magnetic Relaxation", Cryst. Growth Des. 2022, 10, 6046–6055

Pawan Kumar, Jessica Flores Gonzalez, Prem Prakash Sahu, Naushad Ahmed, Joydev Acharya, Vierandra Kumar, Olivier Cador, Fabrice Pointillart,* Saurabh Kumar Singh*, and V. Chandrasekhar*, "Magneto Caloric Effect and Slow Magnetic Relaxation in Peroxide-assisted Tetranuclear Lanthanide Assemblies", Inorg. Chem. Front. 2022, 9, 5072-5092

Muneswar Nandeshwar, Ibtesham Tarannum, Saurabh Kumar Singh*, G. Prabusankar*, "Antimony(III)-Selenium Complexes with Synergetic Effect Between Sb-Se Bond and Sb⋅⋅⋅⋅Pi Interactions  ", Polyhedron 2022, 225, 116069 

Dong Shao*, Shruti Moorthy, P. Peng, W. J. Tang, Le Shi, Z.-J. Wang, X. Q. Wei* Saurabh Kumar Singh*, "A single-ion magnet tape with five-coordinate cobalt(II) centers ", Eur. J. Inorg. Chem. 2022, 27,e202200354

Dong Shao*, Shruti Moorthy, Yue Zhou, Si-Tong Wu, Jing-Yan Zhu, Jiong Yang, Dong-Qing Wu*, Saurabh Kumar Singh*,"Field-induced slow magnetic relaxation behaviours in binuclear cobalt(II) metallocycle and exchange-coupled cluster ",  Dalton Trans. 2022, 51, 9357-9368 

Z. Tian, Shruti Moorthy, H. Xiang, P. Peng, M. You, Q. Zhang, S.-Y. Yang*, Y.-L. Zhang, Dong-Qing Wu*, Saurabh Kumar Singh*, Dong Shao*, "Tuning chain topologies and magnetic anisotropy in one-dimensional cobalt(II) coordination polymers via distinct dicarboxylates ", CrystEngComm. 2022, 24, 3928-3937 

Gobbilla Sai Kumar, Jayeeta Bhattacharjee, Kusum Kumari, Shruti Moorthy, Ayan Bandyopadhyay,* Saurabh Kumar Singh,* and Tarun K. Panda*, "Hydroboration of nitriles, esters, and amides catalyzed by simple neosilyllithium", Polyhedron, 2022, 219, 115784

Srideep Dasari, Kasilingam Sriram, Srinu Kotha, Deepu J. Babu, Saurabh Kumar Singh, and Kotagiri Venkata Rao*,"Synthesis and Self-assembly of Benzoperylene Benzimidazoles: Tunable Morphology with Aggregation Induced Enhanced Emission", Chem. Asian J., 2022, e202200099 

Maryline G. Ferrier, Carlos A. Valdez, Saurabh Kumar Singh, Saphon Hok, D. Ray, L. Gagliardi* and J D. Despotopulos*,"Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study", Inorg. Chem. 2022, 61, 807-817 

Krishna S. Das, Sayan Saha, Baishakhi Pal, Amit Adhikary, Shruti Moorthy, Sukhen Bala, Sohel Akhtar, Pradeepta K. Ghose, Saurabh Kumar Singh*, Partha Pratim Ray*, Raju Mondal*, "A Nd6 Molecular Butterfly: An Unique All-in-One Material for SMM, MCE and Maiden Photosensitized Opto-electronic Device Fabrication", Dalton Trans. 2022, 51, 1617-1633. 

Soumalaya Roy, Pooja Shukla, Prem Prakash Sahu, Naushad Ahmed, Subash Chandra Sahoo, Xin-Yi Wang*, Saurabh Kumar Singh*, and Sourav Das*, "Zero-field slow magnetic relaxation behavior of Dy2 in a series of Dinuclear {Ln2} (Ln = Dy, Tb, Gd and Er) complexes: A combined experimental and theoretical study " Eur. J. Inorg. Chem. 2022, e202100983.

Dong Shao*, Shruti Moorthy, Xiadong, Y., Jiong, Yang, Le Shi, Saurabh Kumar Singh*, Z.-F., Tian "Switching the Structure and Magnetic Properties via Distinct Pyridine Derivates in Cobalt(II) Coordination Polymers "  Dalton Trans. 2022, 51, 695-704. 

Rohit Singh Chauhan*, Shruti Moorthy, Adish Tyagi, Raymond J. Butcher, Saurabh Kumar Singh*, "Solvent assisted homoleptic tri and tetranuclear nickel complex derived from [Ni2(µ-SeC5H4N)2(dppe)2]2+ and Theoretical Studies"   J. Organomet. Chem. 2022, 957, 122177. 

Gobbilla Sai Kumar; Shruti Moorthy; Himadri Karmakar; Saurabh Kumar Singh*, Tarun K. Panda* "Neosilyllithum catalyzed hydroboration of alkynes and alkenes in presence of pinacolborane (HBpin) "  Eur. J. Inorg. Chem. 2022, e202100895.  

 Mohd. Tauqeer, Abhinav Raghuvanshi, Suman Ara Mazid, Saurabh Kumar Singh*, Radhe Shyam Ji*, "Synthesis of [(CO) 5 MS=CFcCH 3 ] and Exploration of the Nature of M-S vs. M-O Bonds in [(CO) 5 ME=CFcCH 3 ]; (M = Cr, Mo, W and E = O, S) Complexes"   J. Organomet. Chem. 2021, 954-955, 112080. 

Rohit Singh Chauhan*, Saurabh Kumar Singh*, Adish Tyagi, James A. Golen, Arnold L. Rheingold  "A Serendipitous Isolation of Cocrystalized Platinum-Tin Complexes: Synthesis, Structure and Theoretical Exploration"  New J. Chem. , 2020, 44, 20945-20955.  

J. Acharya, N. Ahmed, J. Flores-Gonzalez, P. Kumar, O.  Cador,  Saurabh Kumar Singh*,  F.  Pointillart*, V. Chandrasekhar*, "Slow Magnetic Relaxation in a Homo Dinuclear Complex with Dy(III) in Pentagonal Bipyamidal Geometry "  Dalton Trans., 2020, 49, 13110-13122.

Saurabh Kumar Singh*, Christopher J. Cramer, L. Gagliardi," Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2] , AnIII/IV = U, Np and Pu"   Inorg. Chem. 2020, 59, 6815–6825 .

Saurabh Kumar Singh, Mihail Atanasov, Frank Neese,"Challenges in the Multireference Perturbation Theory for the Calculations of the g-Tensor of the first-row transition metal complexes"  J. Comput. Theory Chem. 2018, 14, 4662-4677

M. K. Singh, T. Rajeshkumar, R. Kumar, Saurabh Kumar. Singh, and Gopalan Rajaraman*, "Role of (1,3) Interactions on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies" Inorg. Chem., 2018, 1846–1858

K. S. Pedersen, D. N. Woodruff, Saurabh Kumar. Singh, A. Tressaud, E. Durand, M. Atanasov, P. Perlepe, K. Ollefs, F. Wilhelm, C. Mathonière, F. Neese, A. Rogalev, J. Bendix, R. Clérac,"[OsF6]x-: Molecular Models for Spin-Orbit Entangled Phenomena". Chem. Eur. J. 2017, 23, 11244–11248

Saurabh Kumar Singh, Julien Eng, Mihail Atanasov, Frank Neese, "Covalency and Chemical Bonding in Transition Metal Complexes: An Ab Initio Based Ligand Field Perspective". Coord. Chem. Rev., 2017, 344, 2-25.

A. Upadhyay, C. Das, S. Vaidya, Saurabh Kumar Singh, T. Gupta, R. Mondal, S. Langley, K. Murray, G. Rajaraman and S. Maheswaran, "Role of the diamagnetic zinc (II) ion in determining the electronic structure of lanthanide single-ion magnets". Chem. Eur. J. 2017, 23, 4903–4916.

 S. Vaidya, Saurabh Kumar Singh, P. Shukla, K. Ansari, G. Rajaraman, and S. Maheswaran,, "Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII Complexes". Chem. Eur. J. 2017, 23, 9546–9559.

A. Upadhyay, K. R. Vignesh, C. Das, Saurabh Kumar Singh, G. Rajaraman, S. Maheswaran,"Influence of ligand field on slow magnetization of relaxation of unsymmetric monomeric lanthanide complexes: Synthesis and theoretical studies". Inorg. Chem., 2017, 14260–14276

Saurabh Kumar Singh, Bhawana Pandey, Gunasekaran Velmurugan and Gopalan Rajaraman,"Key Role of Higher Order Symmetry and Electrostatic Ligand Field Design in the Magnetic Relaxation of Low-coordinate Er(III) Complexes". Dalton Trans. 2017 11913–1192

Sourav Biswas, Sourav Das, Tulika Gupta, Saurabh Kumar Singh, Michael Pissas, Gopalan Rajaraman, Vadapalli Chandrasekhar"Observation of Slow Relaxation and Single-Molecule Toroidal Behavior in a Family of Butterfly-Shaped Ln4 Complexes" Chem. Eur. J. 2016, 22, 18532

Shefali Vaidya, Subrata Tewary, Saurabh Kumar Singh, Stuart K. Langley, Keith S. Murray, Yanhua Lan, Wolfgang Wernsdorfer, Gopalan Rajaraman and Maheswaran Shanmugam, "What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Co(II) Single-Ion Magnets ?". Inorg. Chem. 2016, DOI:10.1021/acs.inorgchem.6b0107

Saurabh Kumar Singh,  Kuduva R. Vignesh, Velloth Arachana and Gopalan Rajaraman,"Theoretical Insights into the Origin of Magnetic Exchange and Magnetic Anisotropy in {ReIV-MII} {M = Mn, Fe, Co, Ni and Cu} Single Chain Magnets". Dalton Trans. 2016, 45, 8201

Saurabh Kumar Singh and Gopalan Rajaraman,"Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets", Nat. Commun. 2016, 7:10669

Saurabh Kumar Singh, Mohammad Faizan Beg, Gopalan Rajaraman, "Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f} SMMs: A Theoretical Perspective", Chem. Eur. J. 2016, 22, 672.

Saurabh Kumar Singh, Tulika Gupta, Liviu Ungur, Gopalan Rajaraman, "Magnetic Relaxation in Single Electron Single Ion Ce(III) Magnets: Insights from ab initio calculations”, Chem. Eur. J. 2015, 21, 13812.

Kasper S. Pedersen, Giulia Lorusso, Juan José Morales, Thomas Weyhermüller, Stergios Piligkos, Saurabh Kumar Singh, Magnus Schau-Magnussen, Gopalan Rajaraman, Marco Evangelisti and Jesper Bendix, "Fluoride-Bridged {GdIII2-MIII2} (M= Cr, Fe, Ga) Molecular Coolers", Angew. Chem. Int. Ed. 2014, 53, 2394. 

Saurabh Kumar Singh and Gopalan Rajaraman,"Probing the Origin of Magnetic Anisotropy in Dinuclear {MnCu} SMM:Clues from from ab-initio exploration", Chem. Eur. J. 2014, 20, 5214..

Saurabh Kumar Singh, Tulika Gupta, Prashi Badkur and Gopalan Rajaraman, "Magnetic Anisotropy of Mononuclear Ni(II) omplexes: On the Importance of Structural Diversity and" Structural Distortions", Chem. Eur. J. 2014, 20, 10305.

Saurabh Kumar Singh and Gopalan Rajaraman, "Can Anisotropic Exchange be reliably calculated from density functional methods? A case study on Trinuclear {MnIII-MIII-MnIII} M(Fe, Ru, Os) Cyanometalate Single-Molecule Magnets", Chem. Eur. J. 2014, 20, 113. (Marked as Very Important Paper)

Apoorva Upadhyay, Saurabh Kumar Singh, Chinmoy Das, R. Mondal, Stuart K. Langley, Keith S. Murray, Gopalan Rajaraman, M. Shanmugam,"Enhancing the effective energy barrier of a Dy(III) SMM using a bridged Zn(II) diamagnetic ion", Chem. Commun. 2014, 50, 8838-8841.

Saurabh Kumar Singh, Tulika Gupta and Gopalan Rajaraman,"Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III)Single-Ion Magnets". Inorg. Chem. 2014, 53, 10835.

Saurabh Kumar Singh, Tulika Gupta and Gopalan Rajaraman,"Unprecedented Magnetic Relaxation via Fourth Excited State in Low-Coordinate Lanthanide Single-Ion Magnet: A Theoretical Perspective" Chem. Commun., 2014, 50, 15513-15516.

Shefali Vaidya, Apoorva Upadhyay, Saurabh Kumar Singh, Tulika Gupta, Subrata Tewary, Stuart K. Langley, James P. S. Walsh, Keith S. Murray, Gopalan Rajaraman, M. Shanmugam,"A synthetic Strategy for Switching the Single-Ion Anisotropy in Tetrahedral Co(II) Complexes", Chem. Commun. 2015, 51, 3739.

Chinmoy Das, Apoorva Upadhyay, Shefali Vaidya, Saurabh Kumar Singh, Gopalan Rajaraman, M. Shanmugam, "Origin of  SMM behaviour in an asymmetric Er(III) Schiff base complex: a combined experimental and theoretical study", Chem. Commun. 2015, 51, 6137.

Soumen Ghosh, Saurabh Kumar Singh Subrata Tewary and Gopalan Rajaraman,"Enhancing the double exchange interaction in mixed valence {VIII-VII} dinuclear complex: A Theoretical perspective", Dalton Trans., 2013, 42, 16490.

Saurabh Kumar Singh, Kasper S. Pedersen, Christian Aa. Thuesen, Magnus Schau-Magnussen, Marco Evangelisti, Stergios Piligkos, Høgni Weihe, Gopalan Rajaraman, and Jesper Bendix, "Angular dependence of the exchange interaction in fluoride-bridged GdIII-CrIII clusters", Chem. Commun., 2013, 49, 5583.

Saurabh Kumar Singh, Thayalan Rajeshkumar, and Gopalan Rajaraman"Theoretical Studies on {3d-Gd} and {3d-Gd-3d} Complexes: Effect of Metal Substitution on the Effective Exchange Interaction" Polyhedron, 2013, 66, 81. (ICMM Special Issue)

Saurabh Kumar Singh and Gopalan Rajaraman, "Decisive Interaction Which Determines Ferro/Antiferromagnetic coupling in {3d-4f} pair: A case study on dinuclear {V-Gd} complexes" Dalton Trans., 2013, 42, 3623.

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 "Synthetic, Structural, Spectroscopic and Theoretical Study of a MnIII-CuII Dimer Containing a Jahn-Teller Compressed MnIII ion" Dalton Trans., 2013, 42, 207. 

Thayalan Rajeshkumar,Saurabh Kumar Singh and Gopalan Rajaraman “A Computational Perspective on Magnetic Coupling, Magneto-structural Correlations and Magneto-Caloric Effect of a Ferromagnetically Coupled {GdIII-GdIII}Pair”, Polyhedron, 2013, 52, 1299. (Invited Werner’s special issue) 

Saurabh Kumar Singh, N. K. Tibrewal and Gopalan Rajaraman “Density Functional Studies on dinuclear {NiIIGdIII} and trinuclear {NiIIGdIIINiII} complexes: magnetic exchange and magneto-structural maps”, Dalton Trans., 2011, 40, 10897.