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S. Mir · SciRah

Researcher profile · Semantic Scholar

S. Mir

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S. Mir — researcher profile on SciRah

h-index: 12
Works: 41
Citations: 774

Most-cited papers

Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective
S. Mir, V. Yadav, J. Singh
2020ACS Omega243 citations Open access
Semantic Scholar
Two-dimensional boron: Lightest catalyst for hydrogen and oxygen evolution reaction
S. Mir, Sudip Chakraborty, P. Jha, J. Wärnå +3 more
2016100 citations
Semantic Scholar
Efficient CO2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides.
S. Mir, V. Yadav, J. Singh
2022ACS Applied Materials and Interfaces50 citations
Semantic Scholar
High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation.
V. Parey, B. Abraham, S. Mir, J. Singh
2021ACS Applied Materials and Interfaces50 citations
Semantic Scholar
A comparative study of hydrogen evolution reaction on pseudo-monolayer WS2 and PtS2: insights based on the density functional theory
S. Mir, Sudip Chakraborty, J. Wärnå, Som Narayan +3 more
201743 citations
Semantic Scholar
Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory
S. Mir, V. Yadav, J. Singh
2019ACS Omega36 citations Open access
Semantic Scholar
Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
S. Mir, P. Jha, Muhammed Shafiqul Islam, Amitava Banarjee +4 more
2016Scientific Reports31 citations Open access
Semantic Scholar
A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene
V. Yadav, S. Mir, J. Singh
2019Physica. B, Condensed matter28 citations
Semantic Scholar
Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride.
V. Yadav, S. Mir, J. Singh
2019ChemPhysChem27 citations
Semantic Scholar
Colloidal Aziridinium Lead Bromide Quantum Dots
M. Bodnarchuk, L. Feld, Cheng-Liang Zhu, S. Boehme +10 more
2024ACS Nano25 citations Open access
Semantic Scholar
Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene
S. Mir
2019Physica B: Condensed Matter19 citations
Semantic Scholar
Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate.
Diksha Srivastava, Vipin Mishra, S. Mir, Jyotirban Dey +3 more
2024ACS Applied Materials and Interfaces16 citations
Semantic Scholar
Incorporation of Bimetallic Sulfide with Carbon Nitride for Advanced Na-Ion Batteries.
J. Lee, Rohan Bahadur, S. Mir, Ian Chirchir Bargoria +7 more
2023Small11 citations
Semantic Scholar
Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP) (X = Al, Ga and In) sheets
V. Yadav, S. Mir, J. Singh
202011 citations
Semantic Scholar
Ab initio study of phase stability, lattice dynamics and thermodynamic properties of magnesium chalcogenides
S. Mir, P. Jha, Shweta D. Dabhi, P. Jha
201611 citations
Semantic Scholar
A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications.
V. Yadav, S. Mir, Vipin Mishra, Thiruvancheril G. Gopakumar +1 more
2020Physical Chemistry, Chemical Physics - PCCP8 citations
Semantic Scholar
A DFT+U study of Lanthanide-based lead-free halide double perovskites: Insights into structural stability, electronic, magnetic, and optical properties
S. Mir, N. A. Teli, B. Want
2024Physica. B, Condensed matter7 citations Open access
Semantic Scholar
Effect of polystyrene length for the extraction of Gd3+ and UO22+ ions using dicyclohexano crown ether (DCH18C6) with octanol and nitrobenzene: A molecular dynamics study
Praveenkumar Sappidi, S. Mir, J. Singh
2018Journal of Molecular Liquids7 citations
Semantic Scholar
Rationally Designed Semiconducting 2D Surface-Confined Metal-Organic Network.
Vipin Mishra, S. Mir, J. Singh, Thiruvancheril G. Gopakumar
2020ACS Applied Materials and Interfaces6 citations
Semantic Scholar
Unusual one dimensional cascade effect in the thermal and photo-induced switching of azobenzene derivatives on a graphite surface
Hariom Birla, S. Mir, Khushboo Yadav, Thomas Halbritter +3 more
2025Chemical Science5 citations Open access
Semantic Scholar
Tuning the Switching Probability of Azobenzene Derivatives on Graphite Surface through Chemical Functions
Hariom Birla, S. Mir, Khushboo Yadav, Thomas Halbritter +3 more
2023Journal of Physical Chemistry C5 citations
Semantic Scholar
Meta-stable initial condition for improving the switching probability in azobenzene derivatives on surface
Khushboo Yadav, Hariom Birla, S. Mir, Thomas Halbritter +3 more
2022Applications of Surface Science5 citations
Semantic Scholar
A computational study of physical, electronic, thermal and transport properties of one-dimensional boron and boron nitride systems
S. Mir
20215 citations
Semantic Scholar
Unraveling the stacking effect and stability in nanocrystalline antimony through DFT
S. Mir, V. Yadav, J. Singh
20205 citations
Semantic Scholar
DFT study of dynamical stability, electronic structure, and thermoelectric properties of the Cs2CuOsCl6 double perovskite
N. A. Teli, S. Mir, B. Want
2025Physica. B, Condensed matter4 citations
Semantic Scholar
Pressure Driven Optical Transitions in Columnar-Ordered Cs2AgPdCl5: Phase Transformation-Independent Piezochromism
S. Mir, Sudip Chakraborty
2023Journal of Physical Chemistry C4 citations
Semantic Scholar
Pressure-Driven Band Gap Narrowing in Rb2AgPdCl5: Toward the Shockley–Queisser Limit of Lead-free Double Perovskites
S. Mir, Sudip Chakraborty
2023Journal of Physical Chemistry C4 citations
Semantic Scholar
Computational study of K2OsI6 double perovskite for spintronics, and thermoelectric applications
N. A. Teli, S. Mir, B. Want
2025Computational Condensed Matter3 citations
Semantic Scholar
A computational study of TiHfPtZ (Z = Al, Ga, In) quaternary heusler compounds for spintronics applications
N. A. Teli, S. Mir, M. S. Sirajuddeen, I. B. Shameem Banu
2024Physica Scripta2 citations Open access
Semantic Scholar
First Principles Study of Electronic, Lattice Dynamic, and Thermal Properties of Single Layer Phosphorene
S. Mir, Sharad Babu Pillai, N. Som, P. Jha +1 more
20162 citations Open access
Semantic Scholar
Exploring the structural, electronic, and optical properties of novel two-dimensional ABX-type materials
S. Mir, V. K. Yadav
2024Physica Scripta1 citations
Semantic Scholar
Spin Texture Evolution of Rashba Splitting under Pressure: A Case Study of Inorganic Nitride Perovskite Crystal
S. Mir, Sudip Chakraborty
2024Journal of Materials Chemistry A1 citations
Semantic Scholar
Molecular Dynamic Simulations and Binding Free Energy Evaluations of Thiazolo-[2,3-b] Quinazolinone Derivatives With wtEGFR-TKD and "TMLR" Mutant EGFR-TKD
S. Mir, B. Nayak
20211 citations Open access
Semantic Scholar
Doping as a Strategy for Modulating Crystallinity and Optical Properties of Large Area Films of Semiconducting 2D-COFs.
D. Srivastava, Jyotirban Dey, Soumyajit Rajak, S. Mir +3 more
2026ACS Applied Materials and Interfaces0 citations
Semantic Scholar
Tuning Catalytic Activity in Nitride Perovskite Through Strain-Induced Rashba Spin Splitting Manipulation
Prajna Parimita Mohanty, S. Mir, R. Ahuja, Sudip Chakraborty
2026Chemistry of Materials0 citations
Semantic Scholar
Unveiling the effects of nitrogen incorporation and stacking sequences on the electronic structure of imine-based 2D covalent organic frameworks.
Diksha Srivastava, S. Mir, D. Rajpoot, Jayant K. Singh +1 more
2026Physical Chemistry, Chemical Physics - PCCP0 citations
Semantic Scholar
Multiferroic ordering and dielectric anomalies in a short linker samarium based lanthanide MOF: a combined experimental and DFT study
F. Dar, S. Mir, B. Want, P. Jha
2025Physica Scripta0 citations
Semantic Scholar
Deciphering the evolution of electronic and magnetic properties in alkali doped nickel oxide: An In-silico approach
N. A. Teli, S. Mir
2024MatSci Express0 citations
Semantic Scholar
Non-Equilibrium Initial Condition for Improving the Switching Probability in Azobenzene Derivatives on Surface
Khushboo Yadav, Hariom Birla, S. Mir, Thomas Halbritter +3 more
2022Social Science Research Network0 citations
Semantic Scholar
Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency
S. Mir, G. C. Dash, K. S. Chopdar, P. Mohanta +5 more
20210 citations Open access
Semantic Scholar
Corrigendum: Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium
S. Mir, P. Jha, M. S. Islam, A. Banerjee +4 more
2016Scientific Reports0 citations Open access
Semantic Scholar

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