Publications:
1000=Total Citations
18=h-index
27=i10index
48= Research Articles (20 first author, 2 corresponding author), 3= Book chapters.
Google Scholar: https://scholar.google.com/citations?user=f8ndQd8AAAAJ&hl=en
Research Gate: https://www.researchgate.net/profile/Gourhari_Jana
ORCID ID: https://orcid.org/0000-0001-7864-8489
Peer-Reviewed Journals (published)
2025
[48] G. Jana, A. Guchait, S. Ravi, K. Naskar, S. Adhikari, Ab Initio Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O3: Construction of Four State Diabatic Hamiltonian, Journal of Chemical Physics (Submitted)
[47] A. Guchait, G. Jana. S. Mukherjee; N. Sathyamurthy; M. Baer, S. Adhikari, Ab Initio Adiabatic Potential Energy Surfaces and Conical Intersections of Quasi-Classical Trajectory Calculations on a Two-State Potential Energy Surface Including Nonadiabatic Coupling Terms as Friction for He + H2+ Collisions. Chemical Physics Letter (Submitted).
[46] G. Jana, P.K. Chattaraj, “A careful scrutiny of the aromaticity in anionic polynitrogen clusters”, Phys. Chem. Chem. Phys., 2025. https://doi.org/10.1039/D5CP01974E
[45] G. Jana, P.K. Chattaraj, “Exploring Advanced Nanostructures and Functional Materials for Efficient Hydrogen Storage: A Theoretical Investigation on Mechanisms, Adsorption Process, and Future Directions”, Front. Chem., 2025, 17, 1525140. https://doi.org/10.3389/fchem.2025.1525140
2024
[44] Po-Wei Huang, K. R. Sanchez-Lievanos, D. Maldonado, G. Jana, J. L. Mendoza-Cortes, K. E. Knowles, and Marta C. Hatzell, “Surface Ligands Impact Nitrogen Photofixation on Metal Oxide Nanocrystals”, ACS Energy Lett. Energy Express. 2024 Adv. Funct. Mater. https://doi.org/10.1002/adfm.202413319, 2413319.
2023
[43] A N. Safaiea, A. Rodrigueza, G. Janaa, J. Smak, J. L. Mendoza-Cortes, R. C. Ferrier, Jr., “Unveiling the Mechanisms of Epoxide Polymerization with N—Al Adduct Catalysts: A Comprehensive Experimental and Theoretical Investigation” Poly. Chem., 2023, https://doi.org/10.1039/D3PY00482A. (IF= 5.36)
[42] G. Jana, JL Mendoza-Cortes, “Thermodynamics, Kinetics, and Optical Properties of Rotaxane: A First-Principles Molecular Dynamics Study” J. Phys. Chem. A, 2023, 127, 2671–2687. (IF= 2.86)
[41] S. Mondal, G. Jana, H.K. Srivastava, G.N. Sastry, P.K. Chattaraj, “Structure and stability of the sH binary hydrate cavity and host‐guest versus guest‐guest interactions therein: A DFT approach”, J. Comput. Chem. 2023, 144, 1446–1553. (IF= 3.23)
[40] R. Pal, G. Jana, P.K. Chattaraj, “Structure and Stability of a New Set of Noble gas Insertion Compounds, XNgOPO(OH)2 (X = F, Cl, Br; Ng = Kr, Xe, Rn): An in silico Investigation”, Theo. Chem. Acc., 2023, 142 (34), 1-11. (https://doi.org/10.1007/s00214-023-02973-2). (IF= 3.23)
2022
[39] R. Jha, G. Jana, P. K. Chattaraj, “Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1- yl(1H-pyrrol-2-yl)methanone complex: a computational study”, Proc. Indian Natl. Sci. Acad. 2022. (https://doi.org/10.1007/s43538-022-00072-7).
[38] K. Misra, B. Halder, F. Banerjee, G. Jana, H.S. Maity, A.B. Kachave, A. Nag, “Synthesis and computational study of betaamino alcohols starting from value-added plant polyphenol using água-de-coco do Ceará (ACC) as a green reaction medium”, Polycyclic Aromatic Compounds, 2022.
DOI: 10.1080/10406638.2022.2069136 (IF= 3.74)
2021
[37] G. Jana*, R. Pal, S. Pan, P. K. Chattaraj, “XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng-C/F and Ng-N Bonds and Possible Isomerization therein”, J. Phys. Chem. A 2021, 125, 10514-10523. (IF= 2.86)
[36] G. Jana, H. Mondal, P. K. Chattaraj, “H2 Adsorption by Noble Gas Insertion Compounds: A Computational Study”, J. Ind. Chem. Soc. 2021, 98, 100060 (IF= 0.15)
[35] A. Mitra, G. Jana, R. Pal, P. Gaikwad, S. Sural, P. K. Chattaraj, “Determination of Stable Structure of a Cluster using Convolutional Neural Network and Particle Swarm Optimization”, Theor. Chem. Acc. 2021, 140, Article Number 30 (IF= 2.23).
[34] P. Mondal, G. Jana, T. S. Pal, P. K. Chattaraj, N. K. Singha, “Self-healable functional polymers based on Diels–Alder ‘click chemistry’ involving substituted furan and triazolinedione derivatives: a simple and very fast approach”, Polym. Chem. 2021, 12, 6283-6290. (IF= 4.76)
[33] S. R. Nambiar, G. Jana, S. Pan, P. K. Chattaraj, “Do Superalkalis and Superhalogens Enhance Existing Chemical Reactions?”, Chem. Phys. Lett. 2021, 762, 138131. (IF= 2.03)
2020
[32] G. Jana, P. K. Chattaraj, “Effect of Substitution on the Bonding in He Dimer Confined within Dodecahedrane: A Computational Study”, J. Comput. Chem. 2020, 41, 2398-2405. (IF= 3.23)
[31] G. Jana, R. Pal, S. Mondal, P. K. Chattaraj, “Do the Ni Binding Modes on C12N12 Cluster Influence Its H2 Trapping Capability?”, Adv. Mater. Lett. 2020, 11, Article Number 20041500. (IF= 1.15)
[30] A. Mitra, G. Jana, P. Agrawal, S. Sural, P. K. Chattaraj, “Integrating Firefly Algorithm with Density Functional Theory for Global Optimization of Al42- Clusters”, Theor. Chem. Acc. 2020, 139, Article Number 32. (IF= 2.23)
[29] P. Mondal, G. Jana, P. K. Behera, P. K. Chattaraj, N. K. Singha, “Fast ‘ES-Click’ Reaction involving Furfuryl and Triazolinedione Functionalities towards Desinging a Healiable Polymethacrylate”, Macromolecules 2020, 53, 8313-8323. (IF= 5.92)
[28] S. Pan, G. Jana, R. Saha, L Zhao, P. K. Chattaraj, “Intriguing Structural, Bonding and Reactivity Features in Some Beryllium Containing Complexes”, Phys. Chem. Chem. Phys. 2020, 22, 27476-27495 (IF= 3. 57)
[27] R. Pal, G. Jana, P. K. Chattaraj, “Ligand Stabilized Transient “MNC” and Its Influence in MNC→MCN Isomerization Process: A Computational Study (M = Cu, Ag, and Au)”, Theor. Chem. Acc. 2020, 139, Article Number 15. (IF= 2.23)
[26] S. Mandal, A. Mandal, G. Jana, S. Mallik, S. Roy, A. Ghosh, P. K. Chattaraj, D. K. Goswami, “Low Operating Voltage Organic Field-Effect Transistors with Gelatin as a Moisture-Induced Ionic Dielectric Layer: the Issues of High Carrier Mobility”, ACS Appl. Mater. Interfaces 2020, 12, 19727-19736. (IF= 8.76)
[25] B. Samanta, A. De, G. Jana, P. K. Chattaraj, N. Ganguly, M. Gomez-Rodriguez., “NEVAE: A Deep Generative Model for Molecular Graphs”, J. Mach. Learn. Res. 2020, 21, 1-33. (IF= 4.09)
[24] A. Morales‐Bayuelo, J. Sánchez‐Márquez, G. Jana, P. K. Chattaraj, “A Conceptual DFT Analysis of the Plausible Mechanism of Some Pericyclic Reactions”, Struct. Chem. 2020, 31, 1745–1756. (IF= 1.55)
2019
[23] G. Jana, R. Jha, S. Pan, P. K. Chattaraj, “Microsolvation of Lithium-Phosphorus Double Helix: A DFT Study”, Theor. Chem. Acc. 2019, 138, Article Number 75. (IF= 2.23)
[22] G. Jana, A. Mitra, S. Pan, S. Sural, P. K. Chattaraj, “Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3-6, 10)”, Front. Chem. 2019, 7, 485. (IF= 3.69)
[21] G. Jana, R. Pal, S. Sural, P. K. Chattaraj, “Quantitative Structure - Toxicity Relationship: An “In Silico Study” using Electrophilicity and Hydrophobicity as Descriptors”, Int. J. Quantum. Chem. 2019, 120, e26097. (IF= 2.26)
[20] S. Pan, G. Jana, G. Merino, P. K. Chattaraj, “Noble-Noble Strong Union: Gold at its Best to Make a Bond with a Noble Gas
Atom”, ChemistryOpen Rev. 2019, 8, 173-187. (IF= 2.21)
[19] P. Mondal, G. Jana, P. K. Behera, P. K. Chattaraj, N. K. Singha, “A New Healable Polymer Material based on Ultrafast Diels-Alder ‘Click’ Chemistry using Triazolinedione and Fluorescent Anthracyl Derivatives; A Mechanistic Approach”, Polym. Chem. 2019, 10, 5070-5079. (IF= 4.76)
[18] R. Saha, G. Jana, S. Pan, G. Merino, P. K. Chattaraj, “How Far Can One Push The Noble Gases Towards Bonding?: A Personal Account”, Molecules 2019, 24, 2933. (Review Article) (IF= 3.27)
[17] R. Dutta, G. Jana, D. Mondal, A. Pyne, S. Sil, P. K. Chattaraj, N. Sarkar, “The Role of Viscosity on Various Dynamical Processes of Different Fluorophores in Ionic Liquid-Cosolvent Mixtures: A Femtosecond Fluorescence Upconversion Study”, Photochem. Photobio. Sci. 2019, 18, 1359-1372. (IF= 2.83)
[16] R. Pal, G. Pal, G. Jana, P. K. Chattaraj, “An In Silico QSAR Model Study using Electrophilicity as a Possible Descriptor against T. brucei”, Int. J. Chemoinf. Chem. Eng. 2019, 8, 57-68. (IF= 1.88)
[15] B. Samanta, A. De, G. Jana, P. K. Chattaraj, N. Ganguly, M. Gomez-Rodriguez, “Nevae: A deep generative model for molecular graphs”, Proceedings of the AAAI Conference on Artificial Intelligence 2019, 33, 1110-1117. (IF= 3.40)
[14] A. Kumar, R. Ananthakrishnan, G. Jana, P. K. Chattaraj, S. Nayak, S. K. Ghosh, “An Intramolecular Charge Transfer Induced Fluorescent Chemosensor for Selective Detection of Mercury (II) and its Self‐Turn‐On Inside Live Cells at Physiological pH”, ChemistrySelect. 2019, 4, 4810-4819. (IF= 1.81)
2018
[13] G. Jana, S. Pan, E. Osorio, L. Zhao, G. Merino, P. K. Chattaraj, “Cyanide-Isocyanide Isomerization: Stability and Bonding in Noble Gas Inserted Metal Cyanides (Metal = Cu, Ag, Au)”, Phys. Chem. Chem. Phys. 2018, 20, 18491-18502. (IF= 3.57)
[12] G. Jana, S. Pan, P. L. Rodríguez-Kessler, G. Merino, P. K. Chattaraj, “Adsorption of Molecular Hydrogen on Lithium– Phosphorus Double-Helices”, J. Phys. Chem. C 2018, 122, 27941-27946. (IF= 4.18)
[11] S. Pan, G. Jana*, E. Ravell, X. Zarate, E. Osorio, G. Merino, P. K. Chattaraj, “Stable NCNgNSi (Ng= Kr, Xe, Rn) Compounds with Covalently Bound C‐Ng‐N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom”, Chem. Euro. J. 2018, 24, 2879-2887. (IF= 4.86)
[10] G. Jana, S. Pan, G. Merino, P. K. Chattaraj, “Noble Gas Inserted Metal Acetylides (Metal= Cu, Ag, Au)”, J. Phys. Chem. A 2018, 122, 7391-7401. (IF= 2.86)
[9] G. Jana, R. Pal, P. K. Chattaraj, “Hydrogen Storage in Lithium Adsorbed and Polylithiated (OLi2) Heteroatom (B, N) Modified (2, 2) γ-Graphyne Nanotube and Its CO Sensing Potential: A Computational Study”, J. Ind. Chem. Soc. 2018, 95, 1457- 1464. (IF= 0.15)
[8] P. Mitikiri, G. Jana, S. Sural, P. K. Chattaraj, “A Machine Learning Technique towards Generating Minimum Energy Structures of Small Boron Clusters”, Int. J. Quantum Chem., 2018, 118, e25672. (IF= 2.26)
[7] R. Pal, G. Jana, S. Sural, P. K. Chattaraj, “Hydrophobicity versus Electrophilicity: A New Protocol toward Quantitative Structure–Toxicity Relationship”, Chem. Bio. Drug. Des. 2018, 93, 1083-1095. (IF= 2.40)
[6] S. Mondal, T. Goswami, G. Jana, A. Misra, P. K. Chattaraj, “A Possible Reason behind the Initial Formation of Pentagonal Dodecahedron Cavities in sI-Methane Hydrate Nucleation: A DFT Study”, Chem. Phys. Lett. 2018, 691, 415-420. (IF= 2.03)
[5] A. Morales‐Bayuelo, J. Sánchez‐Márquez, G. Jana, P. K. Chattaraj, “Analyzing Torquoselectivity in a Series of Unusual Ring-Opening Reactions through Bond Reactivity Indices and the Adaptive Natural Density Partitioning method”, Int. J. Quantum. Chem. 2018, 118, e25778. (IF= 2.26)
2017
[4] G. Jana, S. Pan, P. K. Chattaraj, “Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal= Cu, Ag, Au) and Possible Bond Activations therein” J. Phys. Chem. A 2017, 121, 3803-3817. (IF= 2.86)
[3] G. Jana, S. Pan, G. Merino, P. K. Chattaraj, "MNgCCH (M= Cu, Ag, Au; Ng= Xe, Rn): the first set of compounds with M– Ng–C bonding motif", J. Phys. Chem. A 2017, 121, 6491-6499. (IF= 2.86)
[2] S. Pan, G. Jana, A. Gupta, G. Merino, P. K. Chattaraj, “Endohedral Gas Adsorption by Cucurbit[7]uril: A Theoretical Study”, Phys. Chem. Chem. Phys. 2017, 19, 24448-24452. (IF= 3. 57)
2016
[1] G. Jana, R. Saha, S. Pan, A. Kumar, G. Merino, P. K. Chattaraj, “Noble Gas Binding Ability of Metal‐Bipyridine Monocationic Complexes (Metal= Cu, Ag, Au): A Computational Study” ChemistrySelect 2016, 1, 5842-5849. (IF= 1.81)
Book Chapters (published)
[1] G. Jana, R. Pal, S. Sural, P. K. Chattaraj, "Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity" for the Book Ecotoxicological QSARs; Volume Editor: Prof. Kunal Roy, SpringerProtocols 2019, 27, 661- 679.
[2] G. Jana, R. Pal, "Generation of Global Minimum Energy Structures using Machine Learning Technique”, Edited book (Elsevier Publishers) on 'Atomic Clusters with Unusual Structure, Bonding and Reactivity', Elsevier, 2021.
[3] G. Jana, R. Pal, P. K. Chattaraj, “A New Set of Thermochemically Stable Nitrile and Isonitrile Insertion Compounds with Their Possible Trapping at Ambient Temperature”, Edited book (Nova Publishers) on Cyanide: Occurrence, Applications and Toxicity ', 2022.
Complete List
Note: a = co-first author, * = corresponding author
Editorial Board Member and Review Editorship
• Journal Reviewer and Board Member: Review Editor of Frontiers in Chemistry (Theoretical and Computational
Chemistry Section),
• Editorial Board Member and Review Editor of International Journal of Computational and Theoretical Chemistry
and IEEE Transactions on Artificial Intelligence.
• Iterative International Publishers (IIP) Proceedings Editor for the Edited Book Series Volume 3 2023.
• Journal Reviewer: Reviewer of Royal Society of Chemistry.
Journal Review (Total number): 15 (peer-reviewed)