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2024

Photocarrier Dynamics of Two-Dimensional Aza-Fused Covalent Organic Frameworks as Bifunctional Photocatalysts toward Overall Water Splitting
Priya Das, Atish Ghosh, and Pranab Sarkar
ACS Appl. Mater. Interfaces, DOI:10.1021/acsami.4c13429(Link)

Rattling-Induced Ultralow Lattice Thermal Conductivity Leads to High Thermoelectric Performance in GaAgSnSe4 and InAgGeSe4
Sampad Mandal and Pranab Sarkar
ACS Appl. Energy Mater., DOI:10.1021/acsaem.4c02322(Link)

Promoting Overall Water Splitting in MoS2/BSe Heterostructures: Insights from Time-Domain Atomistic Dynamics
Subhash Kumar, Atish Ghosh, and Pranab Sarkar
J. Phys. Chem. C, DOI:10.1021/acs.jpcc.4c03902(Link)

Controlling the Charge Carrier Dynamics of o-B2N2 Monolayer through Pnictogen Family Atoms Doping
Subhash Kumar, Atish Ghosh, and Pranab Sarkar
J. Phys. Chem. Lett., DOI:10.1021/acs.jpclett.4c02243(Link)

Computational Exploration on Coupling Formic Acid Production with Propylene Synthesis via Catalytic Transfer Hydrogenation: The Role of CO2 beyond Reverse Water Gas Shift Reaction
Anjali Ganai, Pranab Sarkar
J. Org. Chem., DOI:10.1021/acs.joc.4c00727(Link)                                              

Accurate Determination of Materials Properties: Role of Electron Density
Anup Pramanik, Sourav Ghoshal, Santu Biswas, Biplab Rajbanshi, Pranab Sarkar
Book: Electron Density: Concepts, Computation and DFT Applications   (Link)                                              

Emergence of Z-Scheme Photocatalysis for Total Water Splitting: An Improvised Route to High Efficiency
Atish Ghosh, Anup Pramanik, Sougata Pal, Pranab Sarkar
J. Phys. Chem. Lett., DOI:10.1021/acs.jpclett.4c01162(Link)

Unusual Regioselective C–H Difluoroalkylation of Heteroarenes under Photoredox Catalysis
Sudip Laru, Sourav Ghoshal, Pranab Sarkar, Alakananda Hajra
Org. Lett., DOI:10.1021/acs.orglett.4c01323(Link)

Can P3S and C3S monolayers be used as anode materials in metal-ion batteries? An answer from first-principles study
Somnath Chowdhury, Pranab Sarkar, Bikash Chandra Gupta
Phys. Chem. Chem. Phys., DOI:10.1039/D3CP06014D(Link)

First‐principles insights into the mechanism of CO2 hydrogenation reactions by Fe‐PNP pincer complex
Sourav Ghoshal and Pranab Sarkar
ChemPhysChem, DOI:10.1002/cphc.202400425(Link)

Unraveling the Role of Single-Atom Catalysts Immobilized onto Metal–Organic Frameworks in Selective Acetylene Hydrogenation: An Implementation of the Active Site Isolation Strategy
Anjali Ganai and Pranab Sarkar
J. Phys. Chem. C., DOI:10.1021/acs.jpcc.4c00785(Link)

Hot Carrier Controlled Nitrogen Fixation Reaction in Metal-Free Boron-Anchored Aza-COF: Insight from Nonadiabatic Molecular Dynamics Simulation
Priya Das, Atish Ghosh, and Pranab Sarkar
J. Phys. Chem. Lett., DOI:10.1021/acs.jpclett.4c00999(Link)

Hot carrier relaxation dynamics of an aza-covalent organic framework during photoexcitation: An insight from ab initio quantum dynamics
Atish Ghosh, Priya Das, Subhash Kumar, and Pranab Sarkar
J. Chem. Phys., DOI:10.1063/5.0200834(Link)

Understanding the origin of the high thermoelectric figure of merit of Zintl-phase KCaBi
Sampad Mandal, Atish Ghosh, and Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:10.1039/D4CP01093K(Link)

Photoinduced conductance and carrier switching in homoannulene ester Derivatives: A theoretical exploration
Samidh Ghosh, Prodyut Roy, Anup Pramanik, and Pranab Sarkar
Comput Theor Chem, DOI:10.1016/j.comptc.2024.114509(Link)

Computational Screening of Suitable Adatom to Enhance CO2 Electroreduction on Noble-Metal Based Dual-Atom Catalysts
Sourav Ghoshal and Pranab Sarkar
J. Phys. Chem. C, DOI:10.1021/acs.jpcc.3c05794(Link)

Point defect mediated hot carrier relaxation dynamics of lead free FASnI3 perovskites
Atish Ghosh, Subhash Kumar and Pranab Sarkar
Nanoscale,  DOI:10.1039/D3NR04039A(Link)

​2023

Bifunctional Electrocatalytic Activity of Two-Dimensional Metallophthalocyanine-Based Metal–Organic-Frameworks for Overall Water Splitting: A DFT Study
Priya Das, Biswajit Ball and Pranab Sarkar
ACS Catal.,  DOI:10.1021/acscatal.3c03967(Link)

Exploring the Opportunity of Missing Linker Defect-Induced Acetic Acid Synthesis over Heterometallic Fe2M-Based Metal–Organic Frameworks
Anjali Ganai and Pranab Sarkar
J. Phys. Chem. C,  DOI:10.1021/acs.jpcc.3c04890(Link)

Nitrogen-rich Two Dimensional Covalent Organic Frameworks with Multiple Carbonyls as Highly Efficient Anchoring Material for Lithium-sulfur batteries
Priya Das and Pranab Sarkar
Phys. Chem. Chem. Phys.,  DOI:10.1039/D3CP03986B(Link)

Single B-vacancy enriched α 1-borophene sheet: an efficient metal-free electrocatalyst for CO2 reduction
Prodyut Roy, Sourav Ghoshal, Anup Pramanik,and Pranab Sarkar
Phys. Chem. Chem. Phys.,  DOI:10.1039/D3CP01866K(Link)

How the Stacking Pattern Influences the Charge Transfer Dynamics of van der Waals Heterostructures: An Answer from a Time-Domain Ab Initio Study
 Atish Ghosh, Biplab Goswami, Sougata Pal,and Pranab Sarkar
J. Phys. Chem. Lett.,  DOI:10.1021/acs.jpclett.3c01626(Link)

Physical Insights on the Ultralow Lattice Thermal Conductivity and High Thermoelectric Performance of Bulk LiMTe2 (M=Al, Ga)
Sampad Mandal and Pranab Sarkar
J. Mater. Chem. C,  DOI:10.1039/D3TC02314A(Link)

Endoplasmic reticulum-targeted fluorescent probes for metal-free tracking of carbon monoxide in living cells
Arnab Sarkar, Samaresh Hansda, Tiasha Dutta, Sourav Ghoshal, Sujay Mukhopadhyay, Pranab Sarkar, Sushil Kumar Mandal, Nimai Chandra Saha, Pabitra Chattopadhyay, Koushik Dhara
Sens. Actuators B Chem.,  DOI:10.1016/j.snb.2023.134150(Link)

Theoretical exploration of bare and oxygen-functionalized Ti3C2 clusters for catalytic NH3 production
Sougata Saha, Sourav Ghoshal, and Pranab Sarkar
J. Chem. Sci.,  DOI:10.1007/s12039-023-02169-y(Link)

Designing dithiolene and bis(iminothiolato)-based 1D metal-organic-frameworks for electrocatalytic hydrogen evolution reaction

Priya Das, Biswajit Ball, Biplab Goswami, and Pranab Sarkar

Theor. Chem. Acc.,  DOI:10.1007/s00214-023-02983-0 (Link)

Modulating the Energetics of C–H Bond Activation in Methane by Utilizing Metalated Porphyrinic Metal–Organic Frameworks

Anjali Ganai, Biswajit Ball, and Pranab Sarkar

J. Phys. Chem. Lett.,  DOI:10.1021/acs.jpclett.2c03891(Link)

Computational Exploration of Ultralow Lattice Thermal Conductivity and High Figure of Merit in p-Type Bulk RbX2Sb (X = K, Na)
Sampad Mandal and Pranab Sarkar
ACS Appl. Energy Mater.,  DOI:10.1021/acsaem.2c03374(Link)

2022

Recent Progress in Computational Design of Single-Atom/Cluster Catalysts for Electrochemical and Solar-Driven N2 Fixation
Sourav  Ghoshal,  Atish Ghosh,  Prodyut Roy, Biswajit Ball, Anup Pramanik, Pranab Sarkar
ACS Catal.,  DOI:10.1021/acscatal.2c04527(Link)

Exploring the Ti2CO2–WSe2 Heterostructure as a Direct Z-Scheme Photocatalyst for Water Splitting: A Non-Adiabatic Study
S Sannigrahi, A Ghosh, B Ball, P Sarkar
J. Phys. Chem. C, DOI:10.1021/acs.jpcc.2c06171(Link)

Ru/Rh Catalyzed Selective Hydrogenation of CO2 to Formic Acid: A First Principles Microkinetic Analysis
S  Ghoshal,  P Roy, A  Pramanik, P Sarkar
Catal. Sci. Technol., DOI:10.1039/D2CY00798C (Link)

Dynamic Self-Assembly of Photo-Reduced Perylene Diimide: Single-Component White Light Emission from Organic Radicals
O Chatterjee, R Roy, A Pramanik, T Dutta, V Sharma, P Sarkar, AL Koner
Adv. Opt. Mater., DOI:10.1002/adom.202201187 (Link)

Theoretical Investigation of a Tetrazine Based Covalent Organic Framework as a Promising Anode Material for Sodium/Calcium Ion Batteries
P Das, B Ball, P Sarkar
Phys. Chem. Chem. Phys., DOI:10.1039/D2CP02852B (Link)

Ultrafast Charge Transfer and Delayed Recombination in Graphitic-CN/WTe2 van der Waals Heterostructure: A Time Domain Ab Initio Study
A Ghosh, B Ball, S Pal, P Sarkar
J. Phys. Chem. Lett., DOI: 10.1021/acs.jpclett.2c02196  (Link)


2D lead free Ruddlesden-Popper phase perovskites as efficient photovoltaic materials: A first-principles investigation
Sampad Mandal, Basir Ahamed Khan, Pranab Sarkar
Comput. Mater. Sci., DOI: 10.1016/j.commatsci.2022.111545  (Link)                                                       

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity
​Atish Ghosh, Sampad Mandal and Pranab Sarkar
ChemPhysChem, DOI: 10.1002/cphc.202200182   (Link)                                                       

Rational Design of Two-Dimensional Porous Boron Phosphide as Efficient Cathode Material for Li and Na Ion Batteries: A First-Principles Study
​Atish Ghosh, Sougata Pal and Pranab Sarkar
J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.1c09966    (Link)                                                       

Understanding Properties of Atoms, Molecules and Materials 
P Sarkar,  SP  Bhattacharyya  (Link) 

Polaron Induced Conductance Switching in Conjugated Oligophenylene: A First-Principles Analysis
​Prodyut Roy, Anup Pramanik, and Pranab Sarkar
J. Phys. Chem. A, DOI: 10.1021/acs.jpca.1c10548    (Link)                                                       

2021

Molybdenum Atom-Mediated Salphen-Based Covalent Organic Framework as a Promising Electrocatalyst for the Nitrogen Reduction Reaction: A First-Principles Study

Biswajit Ball, Priya Das, and Pranab Sarkar

J. Phys. Chem. C, DOI: 10.1021/acs.jpcc.1c08779    (Link)                                                       

Dual-Silicon-Doped Graphitic Carbon Nitride Sheet: An Efficient Metal-Free Electrocatalyst for Urea Synthesis
Prodyut Roy, Anup Pramanik and Pranab Sarkar
J. Phys. Chem. Lett., DOI:10.1021/acs.jpclett.1c03242.      (Link)                                                         

Arene and functionalized arene based two dimensional organic–inorganic hybrid perovskites for photovoltaic applications
Moumita Kar, Atish Ghosh, Ritabrata Sarkar, Sougata Pal and  Pranab Sarkar
J. Comput.  Chem., DOI: 10.1002/jcc.26731.    (Link)                                                      

First-principles calculations to investigate electronic structure and transport properties of CrC monolayers: A new horizon for spintronic application
Atish Ghosh, Moumita Kar, Chiranjib Majumder and Pranab Sarkar
Materials Science and Engineering: B, DOI:10.1016/j.mseb.2021.115379.   (Link)                                                      

Encapsulation and Stabilization of a Donor–Acceptor Stenhouse Adduct Isomer in Water Inside the Blue Box: A Combined Experimental and Theoretical Approach
Sujay Mukhopadhyay, Arnab Sarkar, Sourav Ghoshal, Pranab Sarkar, Koushik Dhara, Pabitra Chattopadhyay
J. Phys. Chem. B, DOI: 10.1021/acs.jpcb.1c03890.    (Link)                                                      

Designing Nanoclusters for Catalytic Activation of Small Molecule: A Theoretical Endeavor
Anup Pramanik, Sourav Ghoshal and  Pranab Sarkar
Book: Atomic Clusters with Unusual Structure, Bonding and Reactivity.    (Link)                                                      

Tuning the Structural Skeletal of a Phenanthroline-based Covalent Organic Framework for better Electro-chemical Performance as Cathode Material for Zn-Ion Batteries: A Theoretical Exploration
Biswajit Ball and  Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:10.1039/D1CP01209F.  (Link)                                                      

Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics
Ritabrata Sarkar, Moumita Kar, Md Habib, Guoqing Zhou, Thomas Frauenheim, Pranab Sarkar, Sougata Pal, Oleg Prezhdo
J. Am. Chem. Soc., DOI:10.1021/jacs.1c02325.  (Link)                                                      

Photo-redox Coupled Co-Pincer Complexes for Efficient Decarbonylation of Aryl Carbonyls: A Quantum Chemical Investigation
Animesh Chowdhury, Santu Biswas, Sourav Ghoshal, Anup Pramanik and Pranab Sarkar
Molecular Catalysis, DOI:10.1016/j.mcat.2021.111553.   (Link)                                                         

Graphitic Carbon Nitride Sheet Supported Single-Atom Metal-Free Photocatalyst for Oxygen Reduction Reaction: A First-Principles Analysis 
Prodyut Roy, Anup Pramanik and Pranab Sarkar
J. Phys. Chem. Lett.,  DOI:10.1021/acs.jpclett.1c00421.    (Link)                                                         

Lead Free Two-Dimensional Mixed Tin and Germanium Halide Perovskites for Photovoltaic Applications
​Moumita Kar, Ritabrata Sarkar, Sougata Pal and Pranab Sarkar
J. Phys. Chem. C, DOI:10.1021/acs.jpcc.0c08164.    (Link)                                                                                                    

Half Metallicity and Ferromagnetism of Vanadium Nitride Nanoribbons: A First-principles Study
Atish Ghosh, Moumita Kar, Chiranjib Majumder and Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:https:10.1039/D0CP05221C.    (Link)                                                                          

Conductance Switching of a Gold-Covalent Organic Framework Nanojunction via Proton Transfer
Biswajit Ball, Basir Ahamed Khan, Biplab Goswami and Pranab Sarkar
Phys. Lett. A, DOI:10.1016/j.physleta.2020.127100.    (Link)                                                                                                          

Towards H2O Catalyzed N2-Fixation over TiO2 Doped Ru n Clusters (n= 5, 6): A Mechanistic and
Kinetic Approach 
Sourav Ghoshal, Anup Pramanik and Pranab Sarkar
Phys. Chem. Chem. Phys., DOI:10.1039/D0CP03507F.   (Link)                                                                         

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