Embedded Files
109
Origin of the Inverse Trans Influence in Terminal Actinide(VI) Nitride Complexes
Origin of the Inverse Trans Influence in Terminal Actinide(VI) Nitride Complexes
I. Tarannum, Saurabh Kumar Singh*
Submitted, 2026
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109
Surface Confinement of Dysprosocenium Based Molecular Magnets on MgO(100) Surface: Insights from First-Principle Calculations
K. Kumari, F. Heorstel, Saurabh Kumar Singh*
Inorg. Chem. 2026(Just accepted)
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108
Assembling five-coordinated cobalt(II) dimers in a cyanide framework with nia topology and slow magnetic relaxation
Assembling five-coordinated cobalt(II) dimers in a cyanide framework with nia topology and slow magnetic relaxation
F.-X. Xu, Akshay, P. Singh, et al. D. Shao*, Saurabh Kumar Singh*
Cryst. Growth Des. 2026, 26, 9, 3192–3199
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109
A pentagonal bipyramidal cobalt(II) single-ion magnet tape
A pentagonal bipyramidal cobalt(II) single-ion magnet tape
M.T. Cai, Akshay, P. Singh, et al., Saurabh Kumar Singh*
CrystEngComm, 2026, 28, 2905-2910
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109
DFT Insights into Titanocene Catalyzed Hydroboration of Pyridines: Importance of Redox Neutral and Redox Active Ti(IV)/Ti(II) and Ti(IV)/Ti(III) Pathways
DFT Insights into Titanocene Catalyzed Hydroboration of Pyridines: Importance of Redox Neutral and Redox Active Ti(IV)/Ti(II) and Ti(IV)/Ti(III) Pathways
M. Choudhary, Saurabh Kumar Singh*
J. Org. Chem. 2026, 91, 11904−11915
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109
In silico approach towards nanostructuring of dysprosium bis(amide)–alkene based single-ion magnet onto 1D, 2D, and 3D Network
In silico approach towards nanostructuring of dysprosium bis(amide)–alkene based single-ion magnet onto 1D, 2D, and 3D Network
K. Kumari, Saurabh Kumar Singh*
Phys. Chem. Chem. Phys., 2026, 28, 16434 - 16441
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109
Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of Ttriangular dodecahedral DyIII over square antiprismatic DyIII as a SIM
Experimental and theoretical insights into two tri- and tetranuclear DyIII SMMs reveal the unusual superiority of Ttriangular dodecahedral DyIII over square antiprismatic DyIII as a SIM
A. Pramanik, S. Mandal, P. Borgohain, et al., Saurabh Kumar Singh* and S. Mohanta*
New J. Chem. 2026, 50, 6330-6346
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109
Dinuclear and Trinuclear Magnetic Phosphinate Paddlewheels of Lanthanide: Structural and Magnetic Investigations
Dinuclear and Trinuclear Magnetic Phosphinate Paddlewheels of Lanthanide: Structural and Magnetic Investigations
J. Ali, Junaid; C. Samuel, K. Gangajala, P. Borgohain, T. Guizouarn, Thierry; A. Steiner*, F. Pointillart*
109
Boosting Glucose Electrooxidation Activity of NiCo2O4 Spinel by Copper Doping for Efficient Nonenzymatic Glucose Sensing
A. Ramesh, K. Kumari, D. D. Nayak, P. K. Sahu, Saurabh Kumar Singh, S. Challapalli*
109
Halogen-Substituent Tuning of Magnetic Anisotropy and Exchange Coupling in Thiocyanate-Bridged Binuclear Cobalt(II) Complexes
X. Y. Yu, Akshay, P. Singh, D. Shao*, R.-H. Liu, J. Yang, Saurabh Kumar Singh*
99
Effect of substituted terpyridine ligands on magnetic and CO2 photoreduction properties of high spin Co(II)(tpy)Br2
Effect of substituted terpyridine ligands on magnetic and CO2 photoreduction properties of high spin Co(II)(tpy)Br2
S. Saha, I. Tarannum, R. Rojas-Lunac, J. Sannigrahi*, Saurabh Kumar Singh*, S. Roy*, R. Mitra*
Inorg. Chem. (2026) 65 (3): 1884–1899.
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
M. Shabeeb, S. Panda, Satish, B. Kalal, S. Baweja, K. Kumari, Saurabh Kumar Singh, Surajit Maity*
109
Redox-Switchable Symmetry Transition in Benzoquinone-Bridged Co(II) Single-Molecule Magnets: Trigonal Prismatic to Octahedral Science
B. Yao*, Akshay P. Singh, J. Xi, S. Liu, N. Zhao, Y.-F. Deng, Saurabh Kumar Singh* and Y. Z. Zhang*
109
Mechanistic Insights into Neosilyllithium-Catalyzed Hydroboration of Nitriles, Aldehydes, and Esters: A DLPNO-CCSD(T) Study
M. Choudhary, T. K. Panda* and 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
K. Kumari, G. Mishra, Saurabh Kumar Singh*
94
Tetranuclear {LnIII}4 Complexes Possessing Homometallic O-Capped Structural Subunits: Study of Magnetic and Photoluminescent Properties
Tetranuclear {LnIII}4 Complexes Possessing Homometallic O-Capped Structural Subunits: Study of Magnetic and Photoluminescent Properties
P. Haldar, N. Barman, I. Tarannum, S. Mukhopadhyay, B. Schwarz*, Saurabh Kumar Singh* and J. Goura,*
Dalton Trans., 2025, 54, 13879-13893.
Interplay with axial halide ligands (Fˉ, Clˉ, Brˉ) to modulate or switch the magnetic anisotropy in octahedral [CoII(L)2X2] complexes
N. Ahmed, M. Nandeshwar, P. P. Sahu, Pradip K. Sahu, S. Konar*, Saurabh Kumar Singh* and G. Prabusanakar*
92
Electronic structure, covalency and magnetic anisotropy in [AnCp3] (where An = Th-Cf) complexes: Insights from first principle calculations
Electronic structure, covalency and magnetic anisotropy in [AnCp3] (where An = Th-Cf) complexes: Insights from first principle calculations
I. Tarannum, P. P. Sahu, S. Moorthy, S. Gupta, Saurabh Kumar Singh*
Chem. Asian J. 2025, 20, 18, e00278.
A Reusable Catalyst for Efficient Esterification to Synthesize Wax Esters, Acrylates and Plasticizers
D. Chevella, M. Choudhary, D. Dhakar, S. Majumdar*, Saurabh Kumar Singh*
Synthesis of Cytogenin Analogue via C(sp2)-H Functionalization Under Ru(II) Catalysis and DFT Analysis
A. Joshi, L. Chavada, M. Choudhary, D. Patel, P. Mishra, S. Patil, B. Sridhar, Saurabh Kumar Singh*
Single-ion magnet behaviour in highly axial lanthanide mononitrides encapsulated in boron nitride nanotubes: a quantum chemical investigation
K. Kumari, S. Moorthy, Saurabh Kumar Singh*
Dalton Trans., 2025, 54, 4715-4727.
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Intramolecular Redox-driven Synthesis of Mono- and Diradical Complexes of Iridium(III): Molecular and Electronic Structure, Electrochemistry, and Spin-Communication
S. Roy, T. Ghorui, D. Jana, S. C. Patra, S. Pramanik, S. Moorthy, Saurabh Kumar Singh, S. Mehta, A. Mondal, K. Pramanik*
87
Electrical–Magnetic Properties of Solvent-Induced Di- and Hexanuclear Lanthanide Complexes Based on an Unorthodox N-Rich Ligand
Electrical–Magnetic Properties of Solvent-Induced Di- and Hexanuclear Lanthanide Complexes Based on an Unorthodox N-Rich Ligand
S. Saha*, I. Tarannum, P. Pal, R. Datta, S. Bala, A. Ghosh, Saurabh Kumar Singh*, R. Mondal*
Cryst. Growth Des. 2025, 25, 3, 624–638.
Electrochemically grafted molecular layers as on-chip energy storage molecular junctions
R. Kaur, A. Malik, R.Gupta, K. Kumari, Saurabh Kumar Singh, P.Bueno, P. Mondal*
Selective Reduction of Structurally Diverse N-Heteroarenes Enabled by a Homogeneous Titanium Catalyst
T. Bhat, V. Suman, M.Choudhary, Saurabh Kumar Singh* and Kishore Natte*
Green synthesis of poly ε-caprolactone using a metal-free catalyst via non-covalent interaction
S. Sagar, P. Nath, S. L. Sunar, A. Ray, M. Choudhary, A.Sarkar, Saurabh Kumar Singh* and Tarun K. Panda*,
Unlocking the Potential of Redox-Active Copper Complexes in Thin Films via Proton-Coupled Electron Transfer for Enhanced Supercapacitor Performance
R. Gupta, A. Malik, P. Sachan, K. Kumari, Saurabh Kumar Singh*, L. Mena, P. Mondal* "
A Cyanide-Bridged FeCo5 Square-Pyramidal Single-Ion Magnet
D. Shao, B. Saswat Abhilash, J. Zhu, H.-N. Wang, Z. Tian, Saurabh Kumar Singh*, X.-Y. Wang*
81
Unravelling Electronic Structure, Bonding and Magnetic Properties of Inorganic Dysprosocene Analogues [Dy(E4)2]- (E= N, P, As, CH)
Unravelling Electronic Structure, Bonding and Magnetic Properties of Inorganic Dysprosocene Analogues [Dy(E4)2]- (E= N, P, As, CH)
I. Tarannum, Saurabh Kumar Singh*
Phys. Chem. Chem. Phys., 2025, 27, 4109-4120.
Substituted Fullerenes as a Promising Capping Ligand Towards Stabilization of Exohedral Dysprosium Organometallic Complexes with Giant Magnetic Blockade Barriers: A Theoretical Study
Substituted Fullerenes as a Promising Capping Ligand Towards Stabilization of Exohedral Dysprosium Organometallic Complexes with Giant Magnetic Blockade Barriers: A Theoretical Study
Substituted Fullerenes as a Promising Capping Ligand Towards Stabilization of Exohedral Dysprosium Organometallic Complexes with Giant Magnetic Blockade Barriers: A Theoretical Study
K. Kumari, Saurabh Kumar Singh* "
Dalton Trans., 2024, 53, 16495-16511 (Dalton Transactions HOT Articles)
79
Varying Anion Coordination in New Families of Dinuclear NiIILnIII Complexes: Zero Field Slow Relaxation of Magnetization and Theoretical Validations
Varying Anion Coordination in New Families of Dinuclear NiIILnIII Complexes: Zero Field Slow Relaxation of Magnetization and Theoretical Validations
B. Dutta, I. Tarannum, Z. Jaglicic, Saurabh Kumar Singh*, D. Ray*
Dalton Trans., 2025, 54, 13166-13183.
Tuning Magnetic Anisotropy of Four-Coordinated Cobalt(II) in Chain Complexes via Varying Organic Linkers
Dong Shao*, S. Moorthy, Yang-Lu Zhang, Z. Jiong, Z. Junulun, Saurabh Kumar Singh* Y. Z. Zhang, Xin-Yi Wang
Discrete Copper(I) Chalcogenones with a Short Metal-Metal Interaction
S. Mandal, D. Harijan, K. Kumari, Saurabh Kumar Singh*, A. Rengan*, and Ganesan Prabusankar*
New J. Chem., 2024, 48, 12501-12509
Metal-free Platforms for Molecular Thin Films as High-performance Supercapacitors
R. Gupta, A. Malik, K. Kumari, Saurabh Kumar Singh, V. Vincent, Prakash Mondal*
Support Vector Machine based prediction models for drug repurposing and designing novel drugs for colorectal cancer
A. Sengupta, Saurabh Kumar Singh, R. Kumar*
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
P. Kalita, K. Kumari, P. Kumar, V. Kumar, Saurabh Kumar Singh*, G. Rogez*, and V. Chandrasekhar*
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A Highly Anisotropic Family of Hexagonal Bipyramidal Dy(III) Unsaturated 18-Crown-6 Complexes Exceeding Blockade Barrier over 2700K: A Computational Exploration
A Highly Anisotropic Family of Hexagonal Bipyramidal Dy(III) Unsaturated 18-Crown-6 Complexes Exceeding Blockade Barrier over 2700K: A Computational Exploration
S. Moorthy, I. Tarannum, K. Kumari, Saurabh Kumar Singh*
Dalton Trans., 2024, 53, 12073-12079 (Dalton Transactions HOT Articles).
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
N. Ahmed, P. P. Sahu, A. Chakraborty, J. F. Gonzalez, J. Ali, F. Pointillart, Saurabh Kumar Singh*, and V. Chandrasekhar*
A Förster resonance energy transfer enabled photo-rechargeable battery with an energetically misaligned Cu-porphyrin dye/Cu:V2O5 photocathode
S. Naskar, D. Maity, A. Dixit, M. Freitga, K. Kumari, Saurabh Kumar Singh, M. Deepa*
Magnetic and Porous regulation in Cobalt(II) Hydrogen-Bonded Organic Framework via Supramolecular Isomerism
J. Zhu, K. Kumari, S. Chen, J. Yang, J. Yang, L. Shi, Saurabh Kumar Singh* and Y.-Z. Zhang*
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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
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
P. Shukla, I. Tarannum, S. Roy, A. Rajput, Prem Lama, Saurabh Kumar Singh*, J. Kłak and Sourav Das*
Dalton Trans., 2024, 53, 7053-7066.
68
A Spin Frustrated Azide and Alkoxide Bridged Hetero-bimetallic Mixed Valence MnIIMnIII2NiII4 Disc with S = 17/2 or 19/2
A Spin Frustrated Azide and Alkoxide Bridged Hetero-bimetallic Mixed Valence MnIIMnIII2NiII4 Disc with S = 17/2 or 19/2
J. Kumar, I. Tarannum, Saurabh Kumar Singh*, K. C. Mondal*
ACS omega. 2024, 9, 5, 5809–5818.
Selective Hydrogenation of Carbonyl Compounds and Olefins using an Efficient Combination of Homogeneous RuCl3/1,10-Phenanthroline
N. Sarki, S. Kumawat, M. Choudhary, A. Naranai, Saurabh Kumar Singh*, K. Natte*
Binuclear cobalt(II) and two-dimensional manganese(II) coordination compounds self-assembled by mixed bipyridine-tetracarboxylic ligands with single-ion magnet properties
D.-Q. Wu, K. Kumari, Y. Wan, X. Gao, M. Guo, G. Liu, D. Shao*, B. Zhai, and Saurabh Kumar Singh*
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Assembly of MnIII ions into Di-, Tetra-, Deca-nuclear Coordination Complexes, Zero- to Three-Dimensional Molecular Framework: Molecular Spin Flop to and Bulk Magnetic Spin Flop Ordering
Assembly of MnIII ions into Di-, Tetra-, Deca-nuclear Coordination Complexes, Zero- to Three-Dimensional Molecular Framework: Molecular Spin Flop to and Bulk Magnetic Spin Flop Ordering
J. Kumar, I. Tarannum, Y.-Z. Zheng, Saurabh Kumar Singh* and K. C. Mondal*
CrysEngComm. 2024, 26, 80-99.
Field Induced Single Ion Magnet Behavior in CoII Complexes in Distorted Square Pyramidal Geometry
A. Dey*, J. Ali, S. Moorthy, J. F. Gonzalez, F. Pointillart,* Saurabh Kumar Singh*, V. Chandrasekhar*
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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
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
I. Tarannum, S. Moorthy and Saurabh Kumar Singh*
Dalton Trans. 2023, 52, 15576-15589.
Zirconium Complex as an Efficient Catalyst in the Hydroboration of Nitriles, Alkynes, and Carboxylic Esters - a Combined Experimental and Computational Study
R. Kumar, K. Bano, M. Choudhary, J. Sharma, K. Pal, Saurabh Kumar Singh* and Tarun K. Panda*
Amorphous Tetrazine-Triazine-Functionalized Covalent Organic Framework for Adsorption and Removal of Dyes
S. Kumar, K. Kumari, Saurabh Kumar Singh, B. Z. Dholakiya, R. Jangir
Ru(II)/Ru(IV) Catalyzed C(sp2)-H Allylation cum Alkene Difunctionalization to Access Isochroman-1-imines
A. Joshi, S. Moorthy, L. R. Chavada, Saurabh Kumar Singh* and A. K. Pandey*
Stabilizing hydroperoxyflavin intermediate formation via a peptide appendage: a neutral flavoenzyme model
M. S. S. Vinod Mouli, D. Mondal, K. Kumari, Saurabh Kumar Singh*, A. K. Mishra*
Incorporating the Highly Anisotropic 4-coordinate Co(II) Ions within One-dimensional Coordination Chains
L. Tao, J. Yang, S. Moorthy, D. Shao*, Saurabh Kumar Singh* and Y.-Z. Zhang
Slow Magnetic Relaxation in a Homoaxially Phosphine oxide Coordinated Pentagonal Bipyramidal Dy(III) Complex
Pankaj Kalita, Naushad Ahmed, Shruti Moorthy, Viginie Béreau, Arun Kumar Bar, Prakash Nayak, J.-P. Sutter*, Saurabh Kumar Singh*, V. Chandrasekhar*
A pentagonal bipyramidal Co(II) single-ion magnet based on an asymmetric tetradentate ligand with easy plane anisotropy
Xing-Cai Huang,* W. Yong, Shruti Moorthy, Z.-Y. Su, J.-J. Kong and Saurabh Kumar Singh*
Post-synthetic π-extension of perylene conjugated porous polymer via APEX reactions: Tunable optical and gas storage properties
Dhiraj Siddhartha Ingle, Aditya Chandrakant Yadav, Kusum Kumari, Saurabh Kumar Singh, Deepu J. Babu, Kotagiri Venkata Rao*
A porous cobalt(II) single-ion magnet framework exhibiting high room temperature proton conductivity
Yue Zhou, Shruti Moorthy, Xiao-Qin Wei,* Saurabh Kumar Singh*, Zhengfang Tian and Dong Shao,
A single-ion magnet building block strategy toward Dy2 single-molecule magnets with enhanced magnetic performance
Dong Shao*, Prem Prakash Sahu, W. J. Tang, Yang-Lu Zhang, Y. Zhou, X. Q. Wei*, Z. Tian* and Saurabh Kumar Singh*
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Interplay between anisotropy and magnetic exchange to modulate magnetic relaxation behaviors of phenoxo bridged Dy2 dimers with axial β-diketonate co-ligands
Interplay between anisotropy and magnetic exchange to modulate magnetic relaxation behaviors of phenoxo bridged Dy2 dimers with axial β-diketonate co-ligands
S. Roy, P. Shukla, N. Ahmed*, M.-H. Du, I.Tarannum, X-J. Kong, T. Gupta*, Saurabh Kumar Singh*, S. Das*
Dalton Trans. 2022, 51, 18187-18202.
Water-driven reversible switching of single-ion magnetism and proton conduction in a dysprosium sulfonate
Dong Shao,* W. Tang, Z. Ruan, X. Yang, Le Shi, X.-Q. Wei, Z.Tian, K. Kumari, Saurabh Kumar Singh*
Comprehensive Studies of Magnetic Transitions and Spin-Phonon Couplings in a Tetrahedral Cobalt Complex
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*
Exchange-Driven Slow Relaxation of Magnetization in NiII2LnIII2 (LnIII = Y, Gd, Tb and Dy) Butterfly complexes: Experimental and Theoretical Studies
Amit, Chakrabarty, Naushad Ahmed, Shruti Moorthy, J., Ali, J. Gaura, Saurabh Kumar Singh*, Guillaume Rogez*, V. Chandrasekhar*
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Ln III (Ln = La, Gd and Dy) Benzimidazolium Tricarboxylate Coordination Polymers with Hydrogen Bonding Modulated Magnetic Relaxation
Ln III (Ln = La, Gd and Dy) Benzimidazolium Tricarboxylate Coordination Polymers with Hydrogen Bonding Modulated Magnetic Relaxation
G. A. Ramakant, N. Ahmed, I. Tarannum, S. Mehta, M. Nandeshwar, A. Mondal,* Saurabh Kumar Singh,* G. Prabusankar*
Cryst. Growth Des. 2022, 10, 6046–6055.
Magneto Caloric Effect and Slow Magnetic Relaxation in Peroxide-assisted Tetranuclear Lanthanide Assemblies
Pawan Kumar, Jessica Flores Gonzalez, Prem Prakash Sahu, Naushad Ahmed, Joydev Acharya, Vierandra Kumar, Olivier Cador, Fabrice Pointillart,* Saurabh Kumar Singh*, and V. Chandrasekhar*
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Antimony(III)-Selenium Complexes with Synergetic Effect Between Sb-Se Bond and Sb⋅⋅⋅⋅Pi Interactions
Antimony(III)-Selenium Complexes with Synergetic Effect Between Sb-Se Bond and Sb⋅⋅⋅⋅Pi Interactions
M. Nandeshwar, I. Tarannum, Saurabh Kumar Singh*, G. Prabusankar*
Polyhedron 2022, 225, 116069 .
A single-ion magnet tape with five-coordinate cobalt(II) centers
Dong Shao*, Shruti Moorthy, P. Peng, W. J. Tang, Le Shi, Z.-J. Wang, X. Q. Wei* Saurabh Kumar Singh*
Eur. J. Inorg. Chem. 2022, 27,e202200354
Field-induced slow magnetic relaxation behaviours in binuclear cobalt(II) metallocycle and exchange-coupled cluster
Dong Shao*, Shruti Moorthy, Yue Zhou, Si-Tong Wu, Jing-Yan Zhu, Jiong Yang, Dong-Qing Wu*, Saurabh Kumar Singh*
Tuning chain topologies and magnetic anisotropy in one-dimensional cobalt(II) coordination polymers via distinct dicarboxylates
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*
CrystEngComm. 2022, 24, 3928-3937
Hydroboration of nitriles, esters, and amides catalyzed by simple neosilyllithium
Gobbilla Sai Kumar, Jayeeta Bhattacharjee, Kusum Kumari, Shruti Moorthy, Ayan Bandyopadhyay,* Saurabh Kumar Singh,* and Tarun K. Panda*
Synthesis and Self-assembly of Benzoperylene Benzimidazoles: Tunable Morphology with Aggregation Induced Enhanced Emission
Srideep Dasari, Kasilingam Sriram, Srinu Kotha, Deepu J. Babu, Saurabh Kumar Singh, and Kotagiri Venkata Rao*
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study
Maryline G. Ferrier, Carlos A. Valdez, Saurabh Kumar Singh, Saphon Hok, D. Ray, L. Gagliardi* and J D. Despotopulos*
A Nd6 Molecular Butterfly: An Unique All-in-One Material for SMM, MCE and Maiden Photosensitized Opto-electronic Device Fabrication
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*
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
Soumalaya Roy, Pooja Shukla, Prem Prakash Sahu, Naushad Ahmed, Subash Chandra Sahoo, Xin-Yi Wang*, Saurabh Kumar Singh*, and Sourav Das*
Switching the Structure and Magnetic Properties via Distinct Pyridine Derivates in Cobalt(II) Coordination Polymers
Switching the Structure and Magnetic Properties via Distinct Pyridine Derivates in Cobalt(II) Coordination Polymers
Dong Shao*, Shruti Moorthy, Xiadong, Y., Jiong, Yang, Le Shi, Saurabh Kumar Singh*, Z.-F., Tian
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Solvent assisted homoleptic tri and tetranuclear nickel complex derived from [Ni2(µ-SeC5H4N)2(dppe)2]2+ and Theoretical Studies
Solvent assisted homoleptic tri and tetranuclear nickel complex derived from [Ni2(µ-SeC5H4N)2(dppe)2]2+ and Theoretical Studies
Rohit Singh Chauhan*, Shruti Moorthy, Adish Tyagi, Raymond J. Butcher, Saurabh Kumar Singh*
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Neosilyllithum catalyzed hydroboration of alkynes and alkenes in presence of pinacolborane (HBpin)
Neosilyllithum catalyzed hydroboration of alkynes and alkenes in presence of pinacolborane (HBpin)
Gobbilla Sai Kumar, Shruti Moorthy, Himadri Karmakar, Saurabh Kumar Singh*, Tarun K. Panda*
Eur. J. Inorg. Chem. 2022, e202100895.
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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
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
Mohd. Tauqeer, Abhinav Raghuvanshi, Suman Ara Mazid, Saurabh Kumar Singh*, Radhe Shyam Ji*
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A Serendipitous Isolation of Cocrystalized Platinum-Tin Complexes: Synthesis, Structure and Theoretical Exploration
A Serendipitous Isolation of Cocrystalized Platinum-Tin Complexes: Synthesis, Structure and Theoretical Exploration
Rohit Singh Chauhan*, Saurabh Kumar Singh*, Adish Tyagi, James A. Golen, Arnold L. Rheingold
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Slow Magnetic Relaxation in a Homo Dinuclear Complex with Dy(III) in Pentagonal Bipyamidal Geometry
Slow Magnetic Relaxation in a Homo Dinuclear Complex with Dy(III) in Pentagonal Bipyamidal Geometry
J. Acharya, N. Ahmed, J. Flores-Gonzalez, P. Kumar, O. Cador, Saurabh Kumar Singh*, F. Pointillart*, V. Chandrasekhar*
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Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np and Pu
Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)2], AnIII/IV = U, Np and Pu
Saurabh Kumar Singh*, Christopher J. Cramer, L. Gagliardi
Publications before joining IIT Hyderabad
Publications before joining IIT Hyderabad
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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
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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
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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
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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.
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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.
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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.
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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
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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
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22
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
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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
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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
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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
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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.
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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.
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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.
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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..
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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.
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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)
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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.
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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.
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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.
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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.
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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.
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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.
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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.
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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)
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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.
3
3
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.
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2
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)
1
1
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.
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