Items where Author is "Jana, Gourhari"

Article

Jha, Ruchi ; Jana, Gourhari ; Chattaraj, Pratim K. (2022) Possible catalytic activity of N,N-coordinated mono-cationic copper bound Pyrazol-1-yl(1H-pyrrol-2-yl)methanone complex: a computational study Proceedings of the Indian National Science Academy, 88 (2). pp. 172-185. ISSN 0370-0046

Nambiar, Sachin Ramesh ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2021) Can superalkalis and superhalogens improve the efficacy of redox reactions? Chemical Physics Letters, 762 . p. 138131. ISSN 00092614

Mitra, Arka ; Jana, Gourhari ; Pal, Ranita ; Gaikwad, Pratiksha ; Sural, Shamik ; Chattaraj, Pratim Kumar (2021) Determination of stable structure of a cluster using convolutional neural network and particle swarm optimization Theoretical Chemistry Accounts, 140 (3). ISSN 1432-881X

Jana, Gourhari ; Mondal, Himangshu ; Chattaraj, Pratim Kumar (2021) H2 adsorption by noble gas insertion compounds: A computational study Journal of the Indian Chemical Society, 98 (5). p. 100060. ISSN 00194522

Jana, Gourhari ; Pal, Ranita ; Chattaraj, Pratim Kumar (2021) 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 The Journal of Physical Chemistry A, 125 (49). pp. 10514-10523. ISSN 1089-5639

Jana, Gourhari ; Chattaraj, Pratim K. (2020) Effect of substitution on the bonding in He dimer confined within dodecahedrane: A computational study Journal of Computational Chemistry, 41 (28). pp. 2398-2405. ISSN 0192-8651

Mitra, Arka ; Jana, Gourhari ; Agrawal, Prachi ; Sural, Shamik ; Chattaraj, Pratim K. (2020) Integrating firefly algorithm with density functional theory for global optimization of Al42− clusters Theoretical Chemistry Accounts, 139 (2). ISSN 1432-881X

Pan, Sudip ; Jana, Gourhari ; Saha, Ranajit ; Zhao, Lili ; Chattaraj, Pratim K. (2020) Intriguing structural, bonding and reactivity features in some beryllium containing complexes Physical Chemistry Chemical Physics, 22 (47). pp. 27476-27495. ISSN 1463-9076

Pal, Ranita ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2020) Ligand stabilized transient “MNC” and its influence on MNC → MCN isomerization process: a computational study (M = Cu, Ag, and Au) Theoretical Chemistry Accounts, 139 (1). ISSN 1432-881X

Jana, Gourhari ; Pal, Ranita ; Sural, Shamik ; Chattaraj, Pratim Kumar (2020) Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors International Journal of Quantum Chemistry, 120 (6). ISSN 0020-7608

Morales-Bayuelo, Alejandro ; Sánchez-Márquez, Jesús ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2020) A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions Structural Chemistry, 31 (5). pp. 1745-1756. ISSN 1040-0400

Saha, Ranajit ; Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim Kumar (2019) How Far Can One Push the Noble Gases Towards Bonding?: A Personal Account Molecules, 24 (16). p. 2933. ISSN 1420-3049

Pal, Ranita ; Pal, Goutam ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2019) An In Silico QSAR Model Study Using Electrophilicity as a Possible Descriptor Against T. Brucei International Journal of Chemoinformatics and Chemical Engineering, 8 (2). pp. 57-68. ISSN 2155-4110

Jana, Gourhari ; Jha, Ruchi ; Pan, Sudip ; Chattaraj, Pratim Kumar (2019) Microsolvation of lithium–phosphorus double helix: a DFT study Theoretical Chemistry Accounts, 138 (6). ISSN 1432-881X

Jana, Gourhari ; Mitra, Arka ; Pan, Sudip ; Sural, Shamik ; Chattaraj, Pratim K. (2019) Modified Particle Swarm Optimization Algorithms for the Generation of Stable Structures of Carbon Clusters, Cn (n = 3–6, 10) Frontiers in Chemistry, 7 . ISSN 2296-2646

Pan, Sudip ; Jana, Gourhari ; Merino, Gabriel ; Chattaraj, Pratim K. (2019) Noble‐Noble Strong Union: Gold at Its Best to Make a Bond with a Noble Gas Atom ChemistryOpen, 8 (2). pp. 173-187. ISSN 2191-1363

Jana, Gourhari ; Pan, Sudip ; Rodríguez-Kessler, P. L. ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Adsorption of Molecular Hydrogen on Lithium–Phosphorus Double-Helices The Journal of Physical Chemistry C, 122 (49). pp. 27941-27946. ISSN 1932-7447

Morales-Bayuelo, Alejandro ; Sánchez-Márquez, Jesús ; Jana, Gourhari ; Chattaraj, Pratim Kumar (2018) Analyzing torquoselectivity in a series of unusual ring-opening reactions through bond reactivity indices and the adaptive natural density partitioning method International Journal of Quantum Chemistry, 118 (23). e25778. ISSN 00207608

Jana, Gourhari ; Pan, Sudip ; Osorio, Edison ; Zhao, Lili ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Cyanide–isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au) Physical Chemistry Chemical Physics, 20 (27). pp. 18491-18502. ISSN 1463-9076

Pan, Sudip ; Jana, Gourhari ; Ravell, Estefanía ; Zarate, Ximena ; Osorio, Edison ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Frontispiece: 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 Chemistry - A European Journal, 24 (12). ISSN 09476539

Pal, Ranita ; Jana, Gourhari ; Sural, Shamik ; Chattaraj, Pratim Kumar (2018) Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure-toxicity relationship Chemical Biology & Drug Design, 93 (6). pp. 1083-1095. ISSN 17470277

Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2018) Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au) The Journal of Physical Chemistry A, 122 (37). pp. 7391-7401. ISSN 1089-5639

Mitikiri, Praveen ; Jana, Gourhari ; Sural, Shamik ; Chattaraj, Pratim K. (2018) A machine learning technique toward generating minimum energy structures of small boron clusters International Journal of Quantum Chemistry, 118 (17). e25672. ISSN 00207608

Mondal, Sukanta ; Goswami, Tamal ; Jana, Gourhari ; Misra, Anirban ; Chattaraj, Pratim Kumar (2018) A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study Chemical Physics Letters, 691 . pp. 415-420. ISSN 00092614

Jana, Gourhari ; Pan, Sudip ; Chattaraj, Pratim K. (2017) Binding of Small Gas Molecules by Metal–Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein The Journal of Physical Chemistry A, 121 (19). pp. 3803-3817. ISSN 1089-5639

Pan, Sudip ; Jana, Gourhari ; Gupta, Ashutosh ; Merino, Gabriel ; Chattaraj, Pratim K. (2017) Endohedral gas adsorption by cucurbit[7]uril: a theoretical study Physical Chemistry Chemical Physics, 19 (36). pp. 24448-24452. ISSN 1463-9076

Jana, Gourhari ; Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2017) MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M–Ng–C Bonding Motif The Journal of Physical Chemistry A, 121 (34). pp. 6491-6499. ISSN 1089-5639

Jana, Gourhari ; Saha, Ranajit ; Pan, Sudip ; Kumar, Anand ; Merino, Gabriel ; Chattaraj, Pratim K. (2016) Noble Gas Binding Ability of Metal-Bipyridine Monocationic Complexes (Metal=Cu, Ag, Au): A Computational Study ChemistrySelect, 1 (18). pp. 5842-5849. ISSN 23656549