Pranab Sarkar
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View article: Computational Investigation of Radical‐ and Catalyst‐Assisted Decomposition of CH<sub>2</sub>NO<b><sup>•</sup></b> to HCN
Computational Investigation of Radical‐ and Catalyst‐Assisted Decomposition of CH<sub>2</sub>NO<b><sup>•</sup></b> to HCN Open
Hydrogen cyanide (HCN) is a chemically and prebiotically important molecule found in the Earth's atmosphere and other planetary environments. Previous photochemical studies have proposed that HCN could originate from reactions between meth…
View article: Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis
Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis Open
We employ the fundamental chemical concepts of hard-soft acid-base to formulate general principles governing excited-state dynamics in zinc porphyrin (ZnP)/carbon nanotube (CNT) hybrids for energy photoconversion. Atomistic quantum dynamic…
View article: Active Sites Identification on Defect‐Engineered TiO2${\rm TiO}_2$ Surfaces for Ethylene Hydrogenation via DFT and Microkinetics
Active Sites Identification on Defect‐Engineered TiO2${\rm TiO}_2$ Surfaces for Ethylene Hydrogenation via DFT and Microkinetics Open
Previous combined theoretical and experimental studies validate that defect induction can enhance ethylene () adsorption ability on the surface, which also exhibits excellent catalytic performance for acetylene‐to‐ethylene hydrogenation. H…
View article: Susceptibility of entanglement entropy: a universal indicator of quantum criticality
Susceptibility of entanglement entropy: a universal indicator of quantum criticality Open
A measure of how sensitive the entanglement entropy is in a quantum system, has been proposed and its information geometric origin is discussed. It has been demonstrated for two exactly solvable spin systems, that thermodynamic criticality…
View article: Inverse variational problem for equations in the Riccati chain
Inverse variational problem for equations in the Riccati chain Open
The nonstandard Lagrangian representations of Ricatti and Riccati-type equations that exist in the literature cannot be obtained using Helmholtz solution of the inverse problem. In this work we consider Riccati and higher-order Riccati equ…
View article: Null Lagrangians in Schwarzian mechanics
Null Lagrangians in Schwarzian mechanics Open
In addition to standard and non-standard Lagrangians of classical mechanics, we consider, in this work, null Lagrangians that (i) identically satisfy the Euler-Lagrange equation and at the same time can be expressed as (ii) the total deriv…
View article: Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study
Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study Open
With the urgent need for efficient energy storage devices, enormous attention has been paid to researching and developing promising anode materials for metal-ion batteries. Through density functional study, we have successfully predicted t…
View article: Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study
Can P3S and C3S Monolayers be Used as Anode Materials in Metal-Ion Batteries? An Answer from First-Principles Study Open
With the urgent need for efficient energy storage devices, enormous attention has been paid to researching and developing promising anode materials for metal-ion batteries. Through density functional study, we have successfully predicted t…
View article: Designing Dithiolene and Bis(iminothiolato)-based 1D Metal-organic-frameworks for electrocatalytic Hydrogen Evolution reaction.
Designing Dithiolene and Bis(iminothiolato)-based 1D Metal-organic-frameworks for electrocatalytic Hydrogen Evolution reaction. Open
Hydrogen is considered as one of the most important clean and renewable energy resources to get rid of carbon-based fuels and to solve the problem of environmental hazzards caused for using fossil fuels. Hence, the large-scale production o…
View article: Structural rigidity accelerates quantum decoherence and extends carrier lifetime in porphyrin nanoballs: a time domain atomistic simulation
Structural rigidity accelerates quantum decoherence and extends carrier lifetime in porphyrin nanoballs: a time domain atomistic simulation Open
Structural rigidity assists to weaken the NA electron–phonon coupling, shorten the quantum coherence and thus suppress the dynamics of electron–hole recombination.
View article: Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework
Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework Open
Using the state-of-the-art theoretical method, we have investigated the electronic and optical properties of a thiophene-based covalent triazine framework (TBCTF). We have found that TBCTF is a direct band gap semiconductor. Our calculatio…
View article: Bulky, dendronized iridium complexes and their photoluminescence
Bulky, dendronized iridium complexes and their photoluminescence Open
The emission efficiencies of bulky phosphorescent emitters are reduced by elongated metal–ligand bonds, which provides insights for designing better emitters.