Soni Mishra

Scopus Publications

Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study
Kamal Kumar, Aparna Dixit, Abhishek K. Mishra, Soni Mishra, Ramesh Sharma
Scientific Reports, 2026
In this study, we have performed first-principles calculations based on density functional theory (DFT), semi-classical Boltzmann theory, and full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) and Modified Becke–Johnson approach to investigate the structural, electrical, magnetic, optical, and thermoelectric properties of quaternary Heusler alloys CrZCoSn (Z=Zr, Hf). Our study reveals that both alloys are stable in the Type-1 (LiMgPdSn-type, space group F-43 m) structure, which is ferromagnetic in nature. The thermodynamic stability and ferromagnetic (FM) ground state of these HAs are confirmed by relative total energies and by calculated cohesive and formation energies, respectively. The existence of a band gap between the energy bands is elaborated with the hybridization of d-d orbitals among the constituent transition metals of HAs. The calculated magnetic moments of CrZrCoSn and CrHfCoSn alloys are 4.97 and 4.84 µ B, respectively, while the specific heat (C v ) of these alloys is 92.1 and 93.36 J/mol − 1 K, respectively. These alloys exhibit bulk modules of 117.43 and 118.73 GPa, respectively. Optical characteristics reveal that absorption of electromagnetic radiation takes place across the near UV and visible ranges of the spectrum. The static values of refractive index n(ω) for CrZrCoSn and CrHfCoSn HAs are 5.5 and 5.7, respectively. Results suggest that narrow bandgap (E g ), high ZT , and spin polarization make our HAs promising candidates for various spintronic, optoelectronic, and thermoelectric applications.
Carbon Nanotubes and their Applications in Cancer Treatments: A Comprehensive Review
SONI Mishra, Kshitij Gurung, Abhishek K Mishra
International Journal of Pharmaceutical Sciences and Nanotechnology, 2026
This study explores the molecular features of anti-cancer medications encapsulated within Single-Walled Carbon Nanotubes (SWCNTs) and Multi-Walled Carbon Nanotubes (MWCNTs). These carbon-based structures, known for their nanometer to millimeter-scale diameters, provide a unique platform for chemically modifying and attaching medicinally active compounds through strong covalent bonds.Utilizing their exceptional ability to pass through cellular barriers, combined with biocompatibility and targeting precision, carbon nanotubes have become promising carriers for delivering therapeutic agents to cancer cells. In this review, we examine the varied applications of carbon nanotubes in cancer research, emphasizing their role in studying pharmacokinetics, cytotoxicity, cell viability, and drug delivery mechanisms. Notably, carbon nanotubes have played a key role in studies involving the administration of various anti-cancer drugs such as paclitaxel, doxorubicin, and short-interfering RNA (siRNA). They also demonstrate proficiency in targeting magnetic lymph nodes, highlighting their versatility in therapeutic delivery systems. Additionally, carbon nanotubes facilitate the transport of a broad range of biologically active molecules, including peptides, nucleic acids, and proteins, to specific organs and cellular targets. Particularly, using carbon nanotubes as carriers for chemotherapy agents represents a burgeoning area of research with significant implications in nanobiotechnology and nanomedicine. This paper highlights the increasing effectiveness of carbon nanotubes as highly efficient nano-carriers for delivering biomolecules and drugs to the body, emphasizing their important role in advancing cancer therapy.
Computational investigation of the molecular structure and spectral properties of mesoridazine
Soni Mishra, Abhishek K. Mishra
Next Materials, 2026
This research examines the structural and spectroscopic properties of Phenothiazine derivatives, with a primary focus on the Mesoridazine (MDZ) molecule. As a phenothiazine derivative, MDZ has demonstrated remarkable biological activity against the main protease (Mpro) of Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), making it a molecule of significant pharmacological interest. Also known as Serentil or TPS-23, MDZ is an organic compound in the phenothiazine class and has been widely used in treating schizophrenia, behavioral disorders, psychoneurotic disorders, and chronic alcoholism. In this study, the structural dynamics of MDZ have been analyzed using Density Functional Theory (DFT) calculations. The vibrational analysis based on DFT offers insights into molecular stability, electronic transitions, and structural changes.
Exploring photovoltaic device-level study of K2XAuCl6 (X = Al, Ga) double perovskites using DFT and SCAPS-1D approach
Deepa Thakur, Aparna Dixit, Jisha Annie Abraham, Soni Mishra, Abhishek K. Mishra, Jaya Madan, Rahul Pandey, Nikhil Shrivastav, Ramesh Sharma
Journal of Computational Electronics, 2025
Thermal Impact of Chronic Exposure to High-Frequency Non-ionizing EM Radiation on Avian Skin: A Theoretical Approach
R Choudhary, V Kumar, S Mishra
Indian Journal of Pure and Applied Physics, 2025
The manuscript reveals that the high-frequency electromagnetic radiations emitted from transmission towers affect birds' health. As the number of mobile phones is increasing rapidly, this radiation is present almost everywhere in the environment. This study uses a theoretical model based on Maxwell's equations to evaluate the thermal effects of electromagnetic radiation (EMR) of 3.5 GHz to 5.5 GHz frequency on avian skin. When birds fly from 1 to 10 m around a mobile phone tower, the electric field intensity is decreased by 90%. The results of the Specific Absorption Rate (SAR) inside the skin of avian show that its value is directly proportional to the frequency of the incident electromagnetic wave. The change in temperature in the skin tissue is calculated for the electromagnetic wave exposure duration of 1 to 15 min. At a frequency of 5.5 GHz and 1 m from a transmission source, the SAR reached 27.65 W/kg, and the skin temperature increased by up to 7.11°C after 15 min of exposure, indicating significant bioeffects. This study aids in the protection of birds by evaluating the thermal effects of electromagnetic radiation exposure and contributes to establishing safer exposure limits.
Defect-mediated CO2 activation at two-dimensional MgO monolayers: A DFT study
Kamal Kumar, Abhishek Dhasmana, Soni Mishra, Ramesh Sharma, Nora H. de Leeuw, Jost Adam, Abhishek K. Mishra
Materials Today Communications, 2025
Exploring a solid polymorphism and phase transitions in 4-cyano-4′-pentylbiphenyl (5CB) and rGO-doped 5CB using temperature dependent Raman spectroscopy
Ummer Bashir Khoja, Chandan B. Patel, Pankaj Kumar Tripathi, Rajesh Kumar, Soni Mishra, Sachin K. Singh, Ranjan K. Singh, Kunwar Vikram
Journal of Molecular Liquids, 2025
Bioeffects of EM Radiation on Human Skin Health: A Theoretical SAR Analysis
Rockey Choudhary, Vijay Kumar, Soni Mishra
Journal of Public Health and Pharmacy, 2025
Introduction: In this modern era, electromagnetic waves are playing a crucial role in our lives. An electric field is generated around the source of electromagnetic waves like mobile phone transmission towers, radio towers, TV towers, etc., which affects human beings living around them. The sources are increasing as we are regularly using devices that emit EM waves. Methods: to study the effects of non-ionizing EM radiation on the skin of human being, the electric field around the transmiison tower is calculated. When this external electric field incident on the body of human being, it penetrates inside the skin of human being. The penetrated electric field is calculated at different depth inside the skin. With the help of this penetrated electric field, the specific absorption rate inside the skin is also calculated for various height of transmission tower. The impact of non-ionizing EM radiation on the skin is predominantly associated with thermal effects. The extent of these effects depends on the intensity, duration, and proximity of the exposure.Results: In this manuscript, the specific absorption rate (SAR) is calculated inside the skin at the variable depth of the epidermis layer of human beings. The transmission towers of EM waves are taken at different heights. It is observed that the tower that has the minimum height produces more electric field inside the skin as compared to the longer-height tower.Conclusion: The amount of energy absorption by the tissues of the skin is higher for the transmission tower of 50 m height. The energy absorption by the tissues may become harmful for the health of the skin.
Ultra-selective hydrogen sensors based on CuO - ZnO hetero-structures grown by surface conversion
Barnika Chakraborty, Dinu Litra, Abhishek Kumar Mishra, Cristian Lupan, Rajat Nagpal, Soni Mishra, Haoyi Qiu, Serghei Railean, Oleg Lupan, Nora H. de Leeuw, Rainer Adelung, Leonard Siebert
Journal of Alloys and Compounds, 2024
Synergistic effects of mixed oxides have the potential to improve sensing performances of environmental, domestic and industrial monitoring devices. However, mixed oxides often come in the form of separate particles and are thus addressed separately by the environment, instead of capitalizing on the interface between the metal oxides. This paper describes a new core@shell gas sensing material of tetrapodal zinc oxide with a surface coating of crystalline copper oxide(t-ZnO@CuO). The special surface conversion strategy yields a unique, self-assembled and pinhole-free coating of CuO nanoplatelets. The morphologies, structural, chemical and gas sensing properties of the heterostructure were investigated. To evaluate the sensing properties of the heterostructure, t-ZnO@CuO was fabricated as nanosensors, consisting of one core-shell rod of CuO-coated crystalline ZnO. The single core@shell rod showed high selectivity towards hydrogen already at comparatively low operation temperatures of 150 °C. Computational calculations based on the density functional theory (DFT) have been carried out to understand the interaction of the H2 gas molecule with the surface of the CuO nanostructures. The surface conversion was done wet chemically and is a novel method for generating heterostructures that can be potentially transferred to heterojunctions with unique properties for chemosensors.
Drugs, drug-biomolecule interactions, and drugs delivery systems: Quantum chemical approaches
Soni Mishra, Abhishek Kumar Mishra
Computational Studies from Molecules to Materials, 2024
Quantum chemical calculations play a crucial role in the field of drugs and drug delivery systems, providing valuable insights into the molecular properties, interactions, and behavior of drugs at the atomic and subatomic levels. These help in the discovery and design of new drugs, and, through electronic structure calculations, one can predict their stability, reactivity, and binding affinity to target proteins. This information is vital for optimizing drug candidates and predicting their pharmacological activity. These calculations have also been used extensively to model drug molecules and their interactions with biological targets inasmuch as a detailed understanding of the structure-activity relationships is helpful in the prediction of the behavior of drugs in different environments and optimizing their efficacy. Quantum chemical calculations can also model the design of drug delivery systems, such as liposomes or nanoparticles, by optimizing their properties for efficient drug release and targeting. Here, computational chemistry can be broadly described as the endeavor to simulate chemical and biochemical phenomena (including structure, properties, reactivity, etc.) using computer-based methods. In this chapter, we discuss first the importance of nanoparticles in drug delivery systems, followed by a discussion of our recent work on quantum chemical calculations of a few drug molecules, lipids, and CNTs-based drug delivery systems.
NH3 gas sensing over 2D phosphorene sheet: A first-principles study
Naresh Kumar, Soni Mishra, Yogendra K. Gautam, Anuj Kumar, Abhishek Kumar Mishra
International Journal of Computational Materials Science and Engineering, 2024
Molecular structure, spectral analysis and chemical activity of sabizabulin: A computational study
Abhishek Dhasmana, Abhishek Kumar Mishra, Ummer Bashir Khoja, Soni Mishra
Journal of Molecular Graphics and Modelling, 2023
Understanding Carbon Nanotubes Functionalization and Their Interactions with Lipids Toward Drug Delivery Systems: A Combined Experimental and Computational Spectroscopic Investigation
Soni Mishra, Abhishek Kumar Mishra
Physica Status Solidi B Basic Research, 2023
Structural dynamics of chlorpromazine (CPZ) drug with dipalmitoylphosphatidylcholine (DPPC) lipid: a potential drug for SARS-CoV-2
Soni Mishra, Abhishek Kumar Mishra, Ramesh Sharma
Journal of Biomolecular Structure and Dynamics, 2023
Soft Computing based Implementation of Autonomous Drone Vehicle using Fuzzy Logic based Control Systems
Soni Mishra, S. Punitha, T. Harikrishns, K. Narayana Swamy, Loganayagi S
Proceedings of the 2023 2nd International Conference on Augmented Intelligence and Sustainable Systems Icaiss 2023, 2023
Raman microspectroscopic and quantum chemical investigations of neuroleptic drugs interactions with dipalmitoylphosphatidylcholine (DPPC) lipid
Soni Mishra, Abhishek Kumar Mishra
Vibrational Spectroscopy, 2021
Highly fluorescent water-soluble PTCA incorporated silver nano-cluster for sensing of dopamine
Tapas Goswami, Amarnath Bheemaraju, Aditya Kataria, Amit Nag, Kaja Sravani, Soni Mishra, Abhishek K. Mishra
Materials Chemistry and Physics, 2021
Effects of chlorpromazine drug on DPPC lipid: Density functional theory study
Soni Mishra, Abhishek Kumar Mishra
International Journal of Environmental Analytical Chemistry, 2021
Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study
Abhishek Kumar Mishra, Soni Mishra
Journal of Molecular Graphics and Modelling, 2019
First-principles calculations on structure and electronic properties of α-zirconium hydrogen phosphate
V. W. Elloh, Soni Mishra, A. Yaya, Abhishek Kumar Mishra
MRS Advances, 2019
Tip enhanced Raman spectroscopy, DFT and PED calculations of 4″-trimethylsilylethylsulfanyl-4,4′-di(phenyleneethynylene)benzene thiol adsorbed on silver
Melissa C. Fletcher, Dimitri M. Alexson, Martin M. Moore, S.M. Prokes, Orest Glembocki, Alberto Vivoni, Rhonda McCoy, Soni Mishra, Poonam Tandon, Charles M. Hosten
Journal of Molecular Structure, 2015
Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method
M.A. Pasha, Aisha Siddekha, Soni Mishra, Sadeq Hamood Saleh Azzam, S. Umapathy
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2015
Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile
Parag Agarwal, Saba Bee, Archana Gupta, Poonam Tandon, V.K. Rastogi, Soni Mishra, Poonam Rawat
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2014
Vibrational spectroscopy and density functional theory analysis of 3-O-caffeoylquinic acid
Soni Mishra, Poonam Tandon, Pinkie J. Eravuchira, Rasha M. El-Abassy, Arnulf Materny
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2013
Two-dimensional correlation analysis of temperature-dependent FT-IR spectra of oleic acid
Miriam Unger, Deepika Chaturvedi, Soni Mishra, Poonam Tandon, Heinz W. Siesler
Spectroscopy Letters, 2013
DFT study of structure and vibrational spectra of ceramide 3: Comparison to experimental data
Soni Mishra, Poonam Tandon
Molecular Simulation, 2012
Raman spectroscopic characterization of different regioisomers of monoacyl and diacyl chlorogenic acid
Pinkie J. Eravuchira, Rasha M. El-Abassy, Sagar Deshpande, Marius F. Matei, Soni Mishra, Poonam Tandon, Nikolai Kuhnert, Arnulf Materny
Vibrational Spectroscopy, 2012
Study of molecular structure and vibrational spectra of poly (β,-l-malic acid) [PMLA] using DFT approach
Deepika Chaturvedi, Soni Mishra, Poonam Tandon, José A. Portilla-Arias, Sebastián Muñoz-Guerra
Polymer, 2012
Molecular structure, vibrational spectroscopic, NBO and HOMO-LUMO studies of 2-amino 6-bromo 3-formylchromone
Archana Gupta, Saba Bee, Neetu Choudhary, Soni Mishra, Poonam Tandon
Molecular Simulation, 2012
Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data
Soni Mishra, Poonam Tandon, A.P. Ayala
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2012
Thermal degradation and theoretical interpretation of vibrational spectra of poly (β,l-malic acid)
Deepika Chaturvedi, Soni Mishra, Poonam Tandon, José A. Portilla-Arias, Sebastián Muñoz-Guerra
Polymer, 2011
A comparative study of vibrational dynamics of α- And β-forms of poly(β-hydroxybutyrate)
Deepika Chaturvedi, Soni Mishra, Poonam Tandon, V.D. Gupta, H.W. Siesler
Vibrational Spectroscopy, 2011
Structure and vibrational spectra of some 8-oxa[5]helicenes
Pallavi Thul, V.P. Gupta, Soni Mishra, Poonam Tandon
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2011
Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz
Soni Mishra, Deepika Chaturvedi, Anubha Srivastava, Poonam Tandon, A.P. Ayala, H.W. Siesler
Vibrational Spectroscopy, 2010
Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined experimental and quantum chemical approach
Anubha Srivastava, Soni Mishra, Poonam Tandon, Sarasvatkumar Patel, A.P. Ayala, A.K. Bansal, H.W. Siesler
Journal of Molecular Structure, 2010
An ab initio and DFT study of structure and vibrational spectra of γ form of Oleic acid: Comparison to experimental data
Soni Mishra, Deepika Chaturvedi, Naresh Kumar, Poonam Tandon, H.W. Siesler
Chemistry and Physics of Lipids, 2010
Conformational symmetry and vibrational dynamics of polymers
Poonam Tandon, Naresh Kumar, Vineet Gupta, Deepika Chaturvedi, Soni Mishra, Vishwambhar D. Gupta
Pure and Applied Chemistry, 2009
Ab initio and experimental studies on structure and vibrational spectra of some partially reduced benzo[c]phenanthrenes
V.P. Gupta, Pallavi Thul, Soni Mishra, Ramendra Pratap, Vishnu J. Ram
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, 2009
Molecular structure and vibrational spectroscopic investigation of secnidazole using density functional theory
Soni Mishra, Deepika Chaturvedi, Poonam Tandon, V. P. Gupta, A. P. Ayala, S. B. Honorato, H. W. Siesler
Journal of Physical Chemistry A, 2009
Vibrational dynamics of Poly(//-hydroxybutyrate)-a form
Deepika Chaturvedi, Soni Mishra, Poonam Tandon, Vishwambhar Dayal Gupta, H.W. Siesler
Polymer Engineering and Science, 2009

RECENT SCHOLAR PUBLICATIONS

Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z= Zr, Hf) for energy technologies: A comprehensive DFT study
K Kumar, A Dixit, AK Mishra, S Mishra, R Sharma
Scientific Reports , 2026
2026
Citations: 2
Computational investigation of the molecular structure and spectral properties of mesoridazine
S Mishra, AK Mishra
Next Materials 10, 101523 , 2026
2026
Exploring photovoltaic device-level study of K2XAuCl6 (X= Al, Ga) double perovskites using DFT and SCAPS-1D approach
D Thakur, A Dixit, JA Abraham, S Mishra, AK Mishra, J Madan, R Pandey, ...
Journal of Computational Electronics 24 (6), 1-19 , 2025
2025
Citations: 8
Defect-mediated CO2 activation at two-dimensional MgO monolayers: A DFT study
K Kumar, A Dhasmana, S Mishra, R Sharma, NH de Leeuw, J Adam, ...
Materials Today Communications 46, 112907 , 2025
2025
Citations: 11
Exploring a solid polymorphism and phase transitions in 4-cyano-4′-pentylbiphenyl (5CB) and rGO-doped 5CB using temperature dependent Raman spectroscopy
UB Khoja, CB Patel, PK Tripathi, R Kumar, S Mishra, SK Singh, RK Singh, ...
Journal of Molecular Liquids 423, 127006 , 2025
2025
Citations: 4
Bioeffects of EM Radiation on Human Skin Health: A Theoretical SAR Analysis
R Choudhary, V Kumar, S Mishra
Journal of Public Health and Pharmacy 5 (1), 131-140 , 2025
2025
Thermal Impact of Chronic Exposure to High-Frequency Non-ionizing EM Radiation on Avian Skin: A Theoretical Approach
R Choudhary, V Kumar, S Mishra
Indian Journal of Pure & Applied Physics 63 (6) , 2025
2025
NH 3 gas sensing over 2D phosphorene sheet: A first-principles study
N Kumar, S Mishra, YK Gautam, A Kumar, AK Mishra
International Journal of Computational Materials Science and Engineering … , 2024
2024
Citations: 2
Ultra-selective hydrogen sensors based on CuO-ZnO hetero-structures grown by surface conversion
B Chakraborty, D Litra, AK Mishra, C Lupan, R Nagpal, S Mishra, H Qiu, ...
Journal of Alloys and Compounds 1002, 175385 , 2024
2024
Citations: 28
Drugs, drug-biomolecule interactions, and drugs delivery systems: Quantum chemical approaches
S Mishra, AK Mishra
Computational Studies: From Molecules to Materials, 53 , 2024
2024
Citations: 2
Non-Destructive and Label Free Evaluation of the Biochemicals Lady Finger by Vibrational Spectroscopy (FT-Raman and ATR-FTIR) Technique
N Shukla, MN Deo, S Gupta, S Mishra, KN Uttam, AK Mishra
ChemRxiv 2024 (0531) , 2024
2024
Citations: 1
DFT study of structural, electronic and optical properties of 2D MgO monolayer under bi-axial mechanical strain
K Kumar, A Kumari, S Mishra, R Sharma, AK Mishra
arXiv preprint arXiv:2405.19907 , 2024
2024
Citations: 5
Molecular structure, spectral analysis and chemical activity of sabizabulin: A computational study
A Dhasmana, AK Mishra, UB Khoja, S Mishra
Journal of Molecular Graphics and Modelling 125, 108618 , 2023
2023
Citations: 3
Structural dynamics of chlorpromazine (CPZ) drug with dipalmitoylphosphatidylcholine (DPPC) lipid: a potential drug for SARS-CoV-2
S Mishra, AK Mishra, R Sharma
Journal of Biomolecular Structure and Dynamics 41 (16), 7595-7602 , 2023
2023
Citations: 4
Soft Computing based Implementation of Autonomous Drone Vehicle using Fuzzy Logic based Control Systems
S Mishra, S Punitha, T Harikrishna, KN Swamy
2023 Second International Conference on Augmented Intelligence and … , 2023
2023
Citations: 6
Understanding Carbon Nanotubes Functionalization and Their Interactions with Lipids Towards Drug Delivery Systems: A Combined Experimental and Computational Spectroscopic …
S Mishra, AK Mishra
physica status solidi (b) , 2023
2023
Citations: 6
Thin films of copper oxide nanostructured via rapid thermal processing
C Lupan, V Creţu, AK Mishra, N Magariu, N Manciu, N Ababii, S Railean, ...
Journal of Engineering Sciences, 84-96 , 2023
2023
Citations: 5
Effects of chlorpromazine drug on DPPC lipid: Density functional theory study
S Mishra, AK Mishra
International Journal of Environmental Analytical Chemistry 101 (12), 1773-1784 , 2021
2021
Citations: 12
Raman microspectroscopic and quantum chemical investigations of neuroleptic drugs interactions with dipalmitoylphosphatidylcholine (DPPC) lipid
S Mishra, AK Mishra
Vibrational Spectroscopy 114, 103242 , 2021
2021
Citations: 7
Highly fluorescent water-soluble PTCA incorporated silver nano-cluster for sensing of dopamine
T Goswami, A Bheemaraju, A Kataria, A Nag, K Sravani, S Mishra, ...
Materials Chemistry and Physics 259, 124086 , 2021
2021
Citations: 18

MOST CITED SCHOLAR PUBLICATIONS

An ab initio and DFT study of structure and vibrational spectra of γ form of oleic acid: comparison to experimental data
S Mishra, D Chaturvedi, N Kumar, P Tandon, HW Siesler
Chemistry and physics of lipids 163 (2), 207-217 , 2010
2010
Citations: 54
Raman spectroscopic characterization of different regioisomers of monoacyl and diacyl chlorogenic acid
PJ Eravuchira, RM El-Abassy, S Deshpande, MF Matei, S Mishra, ...
Vibrational Spectroscopy , 2012
2012
Citations: 50
Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2, 6-dichlorobenzonitrile
P Agarwal, S Bee, A Gupta, P Tandon, VK Rastogi, S Mishra, P Rawat
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 121, 464-482 , 2014
2014
Citations: 49
Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data
S Mishra, P Tandon, AP Ayala
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 88, 116-123 , 2012
2012
Citations: 29
Ultra-selective hydrogen sensors based on CuO-ZnO hetero-structures grown by surface conversion
B Chakraborty, D Litra, AK Mishra, C Lupan, R Nagpal, S Mishra, H Qiu, ...
Journal of Alloys and Compounds 1002, 175385 , 2024
2024
Citations: 28
Molecular structure and vibrational spectroscopic investigation of secnidazole using density functional theory
S Mishra, D Chaturvedi, P Tandon, VP Gupta, AP Ayala, SB Honorato, ...
The Journal of Physical Chemistry A 113 (1), 273-281 , 2009
2009
Citations: 28
Vibrational spectroscopy and density functional theory analysis of 3-< i> O</i>-Caffeoylquinic acid
S Mishra, P Tandon, PJ Eravuchira, RM El-Abassy, A Materny
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 104, 358–367 , 2013
2013
Citations: 21
Quantum chemical and experimental studies on the structure and vibrational spectra of efavirenz
S Mishra, D Chaturvedi, A Srivastava, P Tandon, AP Ayala, HW Siesler
Vibrational Spectroscopy 53 (1), 112-116 , 2010
2010
Citations: 21
Highly fluorescent water-soluble PTCA incorporated silver nano-cluster for sensing of dopamine
T Goswami, A Bheemaraju, A Kataria, A Nag, K Sravani, S Mishra, ...
Materials Chemistry and Physics 259, 124086 , 2021
2021
Citations: 18
Tuning of adsorption energies of CO2 and CH4 in borocarbonitrides BxCyNz: A first-principles study
AK Mishra, S Mishra
Journal of Molecular Graphics and Modelling 93, 107446 , 2019
2019
Citations: 16
Molecular structure, vibrational spectroscopic, NBO and HOMO–LUMO studies of 2-amino 6-bromo 3-formylchromone
A Gupta, S Bee, N Choudhary, S Mishra, P Tandon
Molecular Simulation 38 (7), 567-581 , 2012
2012
Citations: 16
Two-Dimensional Correlation Analysis of Temperature-Dependent FT-IR Spectra of Oleic Acid
M Unger, D Chaturvedi, S Mishra, P Tandon, HW Siesler
Taylor & Francis Group , 2012
2012
Citations: 14
Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2)–A combined experimental and quantum chemical approach
A Srivastava, S Mishra, P Tandon, S Patel, AP Ayala, AK Bansal, ...
Journal of Molecular Structure 964 (1-3), 88-96 , 2010
2010
Citations: 13
Vibrational dynamics of poly (β‐hydroxybutyrate)‐α form
D Chaturvedi, S Mishra, P Tandon, VD Gupta, HW Siesler
Polymer Engineering & Science 49 (5), 850-861 , 2009
2009
Citations: 13
Effects of chlorpromazine drug on DPPC lipid: Density functional theory study
S Mishra, AK Mishra
International Journal of Environmental Analytical Chemistry 101 (12), 1773-1784 , 2021
2021
Citations: 12
Defect-mediated CO2 activation at two-dimensional MgO monolayers: A DFT study
K Kumar, A Dhasmana, S Mishra, R Sharma, NH de Leeuw, J Adam, ...
Materials Today Communications 46, 112907 , 2025
2025
Citations: 11
Exploring photovoltaic device-level study of K2XAuCl6 (X= Al, Ga) double perovskites using DFT and SCAPS-1D approach
D Thakur, A Dixit, JA Abraham, S Mishra, AK Mishra, J Madan, R Pandey, ...
Journal of Computational Electronics 24 (6), 1-19 , 2025
2025
Citations: 8
Study of molecular structure and vibrational spectra of poly (β,-l-malic acid)[PMLA] using DFT approach
D Chaturvedi, S Mishra, P Tandon, JA Portilla-Arias, S Muñoz-Guerra
Polymer 53 (13), 2681-2690 , 2012
2012
Citations: 8
Raman microspectroscopic and quantum chemical investigations of neuroleptic drugs interactions with dipalmitoylphosphatidylcholine (DPPC) lipid
S Mishra, AK Mishra
Vibrational Spectroscopy 114, 103242 , 2021
2021
Citations: 7
Thermal degradation and theoretical interpretation of vibrational spectra of poly (β, l-malic acid)
D Chaturvedi, S Mishra, P Tandon, JA Portilla-Arias, S Muñoz-Guerra
Polymer 52 (14), 3118-3126 , 2011
2011
Citations: 7

Soni Mishra

RESEARCH, TEACHING, or OTHER INTERESTS

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

MOST CITED SCHOLAR PUBLICATIONS