Computational Chemistry Lab Department of Chemistry, Visva-Bharati
2019
Two-Dimensional Covalent Triazine Framework as a Promising Anode Material for Li-Ion Batteries
2019
Biswajit Ball, Chandrima Chakravarty and Pranab Sarkar
The Journal of Physical Chemistry C, 2019, 123, 30155-30164
Bulky, dendronized iridium complexes and their photoluminescence
2019
Guang Zhang, Felix Hermerschmidt, Anup Pramanik, Dieter Schollmeyer, Martin Baumgarten, Pranab Sarkar, Emil JW List-Kratochvil, Klaus Müllen
Journal of Materials Chemistry C, 2019, 7, 15252-15258
Charge transport through nanocontacts
2019
Anup Pramanik, Sunandan Sarkar and Pranab Sarkar
Chemical Modelling: Royal Society of Chemistry, (invited book chapter), Vol-15, Pages 70-130
CH3NO as a Potential Intermediate for Early Atmospheric HCN: A Quantum Chemical Insight
2019
Sourav Ghoshal, Anup Pramanik, Santu Biswas and Pranab Sarkar
Physical Chemistry Chemical Physics, 2019, 21, 25126-25138, DOI: 10.1039/C9CP03874D
Mechanistic insights into the non-bifunctional hydrogenation of ester by Co (II) pincer complexes: a DFT study
2019
Animesh Chowdhury, Santu Biswas, Anup Pramanik and Pranab Sarkar
Dalton Transactions, 2019, 48, 16083-16090, DOI: 10.1039/C9DT02563D
Periodically-Ordered One and Two Dimensional CdTe QD Superstructures: A Path Forward in Photovoltaics
2019
Moumita Kar, Biplab Rajbanshi, Ritabrata Sarkar, Sougata Pal and Pranab Sarkar
Physical Chemistry Chemical Physics, 2019, 21, 19391-19402
Edge Modified Phosphorene Antidot Nanoflakes and Their van der Waals Heterojunctions for Solar Cell Applications
2019
Moumita Kar, Ritabrata Sarkar, Sougata Pal and Pranab Sarkar
J. Phys. Chem. C,2019,123,34,20748-20756
The Role of Chalcogens in the Exciton Relaxation Dynamics of Chalcogenol Functionalized CdSe QD: A Time-Domain Atomistic Simulation
2019
Md Habib, Moumita Kar, Sougata Pal and Pranab Sarkar
Chemistry of Materials, 2019, 31, 4042-4050
Can Remote N-Heterocyclic Carbenes (rNHCs) be Used for Designing Efficient Blue Triplet Emitters? An Answer from Quantum Chemical Investigation
2019
Sharmistha Urinda, Goutam Das, Anup Pramanik and Pranab Sarkar
The Journal of Physical Chemistry C, 2019, 23, 14216-14222
Charge transport and transfer phenomena involving conjugated acenes and heteroacenes
2019
Anup Pramanik, Santu Biswas, Sougata Pal and Pranab Sarkar
Bulletin of Materials Science, 2019, 42,128, DOI: 10.1007/s12034-019-1781-9
Unambiguous hydrogenation of CO 2 by coinage-metal hydride anions: an intuitive idea based on in silico experiments
2019
Md Habib, Ritabrata Sarkar, Santu Biswas, Anup Pramanik, Pranab Sarkar and Sougata Pal
Phys. Chem. Chem. Phys., 2019,21, 7483-7490, DOI: 10.1039/C9CP00133F
Molecular Engineering of Anchoring Groups for Designing Efficient Triazatruxene-Based Organic Dye-Sensitized Solar Cells
2019
Narendranath Ghosh, Md Habib, Anup Pramanik, Pranab Sarkar and Sougata Pal
New Journal of Chemistry, 2019, 43, 6480-6491 DOI: 10.1039/C8NJ05409F
Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework
2019
Biswajit Ball, Chandrima Chakravarty, Bikash Mandal and Pranab Sarkar
ACS Omega, 2019, 4, 3556-3564, DOI: 10.1021/acsomega.8b03488
Pathways for Improving the Photovoltaic Efficiency of Porphyrin and Phosphorene Antidot Lattice Nanocomposite: An Insight from Theoretical Study
2019
Moumita Kar, Ritabrata Sarkar, Sougata Pal and Pranab Sarkar
The Journal of Physical Chemistry C, 2019, 123, 5303−5311, DOI: 10.1021/acs.jpcc.9b00697
Engineering the magnetic properties of PtSe2 monolayer through transition metal doping
2019
Moumita Kar, Ritabrata Sarkar, Sougata Pal and Pranab Sarkar
Journal of Physics: Condensed Matter, 31, 145502; DOI:10.1088/1361-648X/aaff40
2018
Essential Role of Ancillary ligand in Color Tuning and Quantum Efficiency of Ir(III) Complexes with N-heterocyclic or Mesoionic Carbene Ligand: A Comparative Quantum Chemical Study
2018
Sharmistha Urinda, Goutam Das, Anup Pramanik & Pranab Sarkar
The Journal of Physical Chemistry A, 2018, Just Accepted Manuscript; DOI: 10.1021/acs.jpca.8b05376
Harnessing carbazole based small molecules for the synthesis of the fluorescent gold nanoparticles: A unified experimental and theoretical approach to understand the mechanism of synthesis
2018
Tamanna Mallick, Abhijit Karmakar, Debabrata Mandal, Anup Pramanik, PranabSarkar and Naznin Ara Begum
Colloids and Surfaces B: Biointerfaces, 2018, 172, 440-450; DOI: 10.1016/j.colsurfb.2018.08.056
Controlling the charge transfer and recombination dynamics in hollow ZnO QD based dye sensitized solar cell: An insight from ab initio simulation
2018
Md Habib, Narendra Nath Ghosh, Ritabrata Sarkar, Anup Pramanik, Pranab Sarkar and Sougata Pal
Chemical Physics Letters, 2018, 709, 21-25; DOI: 10.1016/j.cplett.2018.08.036
Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes
2018
Santu Biswas, Animesh Chowdhury, Prodyut Roy, Anup Pramanik and Pranab Sarkar
Journal of Molecular Modeling, 2018, 24 (9), 224; DOI: 10.1007/s00894-018-3758-9
Substitution induced carrier switching in S,N-heteroacene molecular junctions: a first principle analysis
2018
Prodyut Roy, Santu Biswas, Anup Pramanik and Pranab Sarkar
Chemical Physics Letters, 2018, 708, 87-93; DOI: 10.1016/j.cplett.2018.08.007
Porous Graphene–Fullerene Nanocomposites: A New Composite for Solar Cell and Optoelectronic Applications
2018
Chandrima Chakravarty, Bikash Mandal, and Pranab Sarkar
The Journal of Physical Chemistry C, 2018, 122 (28), pp 15835–15842; DOI: 10.1021/acs.jpcc.8b02634
The Origin of Different Photovoltaic Activities in Regioisomeric Small Organic Molecule Solar Cells: The Intrinsic Role of Charge Transfer Processes
2018
Santu Biswas, Anup Pramanik, and Pranab Sarkar
The Journal of Physical Chemistry C, 2018, 122 (26), pp 14296–14303; DOI: 10.1021/acs.jpcc.8b02821
Computational design of some TTF-substituted acene-based dyes for solar cell application using hollow ZnO quantum dot as acceptor
2018
Computational Design of Quaterpyridine-Based Fe/Mn – Complexes for the Direct Hydrogenation of CO2 to HCOOH: A Direction for Atom-Economic Approach
2018
Santu Biswas, Anup Pramanik, and Pranab Sarkar
ChemistrySelect 2018, 3, 5185–5193; DOI: 10.1002/slct.201800169
Tuning the BODIPY Core for its Potential Use in DSSC: A Quantum Chemical Approach
2018
Narendra Nath Ghosh, Md. Habib, Anup Pramanik, Pranab Sarkar and Sougata Pal
Bulletin of Materials Science, 2018, 41 (2), 56; DOI: 10.1007/s12034-018-1573-7
Engineering the Electronic Structure of Tin Sulfide Nanoribbons: A Computational Study
2018
Moumita Kar, Biplab Rajbanshi, Sougata Pal, and Pranab Sarkar
The Journal of Physical Chemistry C, 2018, 122, 5731−5741; DOI: 10.1021/acs.jpcc.7b11453
Multi-Functionalities of an Azine-Linked Covalent-Organic Framework: From Nanoelectronics to Nitro-Explosive Detection and Conductance Switching
2018
Chandrima Chakravarty, Bikash Mandal, and Pranab Sarkar
The Journal of Physical Chemistry C, 2018, 122 (6), pp 3245–3255; DOI: 10.1021/acs.jpcc.7b11609.
Fisher information of two-electron systems
2018
Aparna Saha, Benoy Talukdar & Pranab Sarkar
The European Physical Journal Plus (2018) 133: 20; DOI: 10.1140/epjp/i2018-11847-9
2017
Phosphorene Quantum Dot-Fullerene Nanocomposites for Solar Energy Conversion: An Unexplored Inorganic-Organic Nanohybrid with Novel Photovoltaic Properties
2017
Biplab Rajbanshi, Moumita Kar, Pallabi Sarkar & Pranab Sarkar
Chemical Physics Letters, 685,16-22,2017. DOI: 10.1016/j.cplett.2017.07.033
Computational studies on the mechanism and selectivity of Al8O12 nanocluster for different elimination reactions
2017
Santu Biswas, Anup Pramanik & Pranab Sarkar
Structural Chemistry (2017) 28: 1895. DOI: 10.1007/s11224-017-0974-3
Is Metallic Phosphorus Carbide (β0-PC) Monolayer Stable? An Answer From Theoretical Perspective
2017
Biplab Rajbanshi and Pranab Sarkar
The Journal of Physical Chemistry Letters, 2017, 8, 747–754. DOI: 10.1021/acs.jpclett.6b02986
A Theoretical Perspective on the Photovoltaic Performance of S,N-heteroacenes: An Even-Odd Effect on the Charge Separation Dynamics
2017
Santu Biswas, Anup Pramanik, Sougata Pal and Pranab Sarkar
The Journal of Physical Chemistry C, 2017, 121 (5), 2574–2587. DOI: 10.1021/acs.jpcc.6b11471
Effect of additional donor group on the charge transfer/recombination dynamics of a photoactive organic dye: a quantum mechanical investigation
2017
Santu Biswas, Anup Pramanik & Pranab Sarkar
Computational and Theoretical Chemistry 1103 (2017): 38-47. DOI: 10.1016/j.comptc.2017.01.011
Engineering the electronic structure of zigzag graphene nanoribbons with periodic line defect
2017
Computational Studies on the Keto-Enol Tautomerism of Acetylacetone
2017
Prodyut Roy, Santu Biswas, Anup Pramanik and Pranab Sarkar
International Journal of Research on Social and Natural Sciences, 2017, Vol. II, Issue 1.
Quantum chemical investigation on the Ir (iii) complexes with an isomeric triazine-based imidazolium carbene ligand for efficient blue OLEDs
2017
Sharmistha Urinda, Goutam Das, Anup Pramanik and Pranab Sarkar
Phys. Chem. Chem. Phys., 2017,19, 29629-29640
2016
Bis(dithioline) Based Metal-Organic Frameworks With Superior Electronic and Magnetic Properties: Spin Frustration to Spintronics and Gas Sensing
2016
Chandrima Chakravarty, Bikash Mandal & Pranab Sarkar
The Journal of Physical Chemistry C 120.49 (2016): 28307-28319.
Exploring the Electronic Structure of Nanohybrid Materials for Their Application in Solar Cell
2016
Sunandan Sarkar, Supriya Saha, Sougata Pal and Pranab Sarkar
Chemical Modelling: Applications and Theory
Coronene-based Metal-Organic Framework: A Theoretical Exploration
2016
Chandrima Chakravarty, Bikash Mandal and Pranab Sarkar
Physical Chemistry Chemical Physics, 2016,18, 25277-25283.
Optimizing the Photovoltaic Properties of CdTe Quantum Dot-Porphyrin Nanocomposites-A Theoretical Study
2016
Biplab Rajbanshi & Pranab Sarkar
The Journal of Physical Chemistry C, 2016, 120 (32), 17878–17886.
Tuning the phosphorescence and quantum efficiency of heteroleptic Ir (III) complexes based on pyridine-tetrazole as an ancillary ligand: An overview from quantum chemical investigations
2016
Sharmistha Urinda, Goutam Das, Anup Pramanik & Pranab Sarkar
Computational and Theoretical Chemistry 1092, 32-40.
Theoretical studies on the photophysical properties of some Iridium (III) complexes used for OLED
2016
Sharmistha Urinda, Goutam Das, Anup Pramanik & Pranab Sarkar
Journal of Physics and Chemistry of Solids 96, 100-106.
Computational Studies on the Reactivity of Alkyl Halide over (Al2O3)n nanoclusters: An Approach towards Room Temperature Dehydrohalogenation
2016
Santu Biswas, Anup Pramanik and Pranab Sarkar
Nanoscale, 2016, 8, 10205-10218.
Quantum transport behavior of Ni-based dinuclear complexes in presence of zigzag graphene nanoribbon as electrode
2016
Sunandan Sarkar, Anup Pramanik & Pranab Sarkar
Chemical Physics 478 (2016): 173-177.
Superiority of D–A–D over D–A type of organic dyes for the application in dye-sensitized solar cell
2016
Santu Biswas, Anup Pramanik, Tasnim Ahmed, Suman Kalyan Sahoo & Pranab Sarkar
Chemical Physics Letters 649, 23-28.
Understanding the Electronic Structure of Graphene Quantum Dot-Fullerene Nanohybrids for Photovoltaic Applications
2016
Chandrima Chakravarty, Poulomi Ghosh, Bikash Mandal & Pranab Sarkar
Zeitschrift für Physikalische Chemie 230.5-7 (2016): 777-790.
Isoelectronically doped CdSe/Te nanoalloys as alternative solar cell materials: insight from computational analysis
2016
Ritabrata Sarkar, Sunandan Sarkar, Anup Pramanik, Pranab Sarkar, Sougata Pal
RSC Adv., 2016,6, 86494-86501
Energetic and electronic structure of penta-graphene nanoribbons
2016
Biplab Rajbanshi, Sunandan Sarkar, Bikash Mandal & Pranab Sarkar
Carbon, 2016, 100, 118–125.