Chitkara University Research and Innovation Network , Chandigarh

Journals Year - 2025

DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Jardan Y.A.B.; Sead F.F.; Sur D.; Ballal S.; Singh A.; Krithiga T.; Kubaev A.; Ray S.; Bekhit M.M.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2025.109018

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Hsu C.-Y.; Mohammed M.H.; Sur D.; Ballal S.; Singh A.; Krithiga T.; Ray S.; Ridha-Salman H.; Almehizia A.A.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2025.108958

A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Rusho M.A.; Ahmed A.T.; Jasim A.S.; Kanjariya P.; Rajiv A.; Shankhyan A.; Bhakuni P.N.; Elshafie H.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2024.108934

Micellar effects on the photophysics and electronic structure of coumaric acid isomers: A combined experimental and DFT study

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Kaur S.; Guleria K.; Seth D.; Jana R.
School/College Name    Chitkara University, Institute of Engineering and Technology
Department Name    CUIET
DOI Number    10.1016/j.molliq.2025.128821

Probing the volumetric, acoustic, and spectroscopic properties of l-ascorbic acid and sodium l-ascorbyl-2-phosphate in aqueous Bronopol solutions

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Devi S.; Chakraborty N.; Juglan K.C.; Upmanyu A.
School/College Name    Chitkara University, Institute of Engineering and Technology
Department Name    CUIET
DOI Number    10.1016/j.molliq.2025.128837

Silica nanoparticles doping-driven modulation of electro-optical and dielectric responses in vertically anchored liquid crystals

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Takkar R.; Sharma V.; Malik P.; Malik P.; Kumar P.
School/College Name    Centre for Liquid Crystal Research

DOI Number    10.1016/j.molliq.2025.128313

Investigation of pressure and temperature distributions in aerofoils using CFD simulation

Journal Name    Journal of Metals, Materials and Minerals
Year of Publication    2025
Authors Name    Krishnan R.L.; Chohan J.S.; Vijayakumar S.; Beemkumar N.; Desikan S.; Rao V.N.; Sri M.N.S.; Kundlas M.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.55713/jmmm.v35i2.2213

Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulations

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Saadh M.J.; Muhammad F.A.; Albadr R.J.; Ballal S.; Singh A.; Devi A.; Joshi K.K.; Saidkhodjaeva S.; Taher W.M.; Alwan M.; Jawad M.J.; Al-Nuaimi A.M.A.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2025.109130

Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Shahzad M.K.; Hussain S.; Kumar A.; Kanabar B.; Ballal S.; Chennakesavulu K.; Pandey V.K.; Pattanayak B.; Oza A.D.; Benabdallah F.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2025.109109

Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases

Journal Name    Journal of Molecular Graphics and Modelling
Year of Publication    2025
Authors Name    Chyad M.H.; Ahmed A.T.; Formanova S.; Makasana J.; Rekha M.M.; Shankhyan A.; Anand T.; Joshi K.K.; Shakir M.; Naglah A.M.
School/College Name    Centre for Research Impact & Outcome
Department Name    CRIO
DOI Number    10.1016/j.jmgm.2025.109080

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Department Wise List of Research Papers

Year Wise List of Research Papers

Journals

Journals Year - 2025

DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug

A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries

Micellar effects on the photophysics and electronic structure of coumaric acid isomers: A combined experimental and DFT study

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Kaur S.; Guleria K.; Seth D.; Jana R.
School/College Name    Chitkara University, Institute of Engineering and Technology
Department Name    CUIET
DOI Number    10.1016/j.molliq.2025.128821

Probing the volumetric, acoustic, and spectroscopic properties of l-ascorbic acid and sodium l-ascorbyl-2-phosphate in aqueous Bronopol solutions

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Devi S.; Chakraborty N.; Juglan K.C.; Upmanyu A.
School/College Name    Chitkara University, Institute of Engineering and Technology
Department Name    CUIET
DOI Number    10.1016/j.molliq.2025.128837

Silica nanoparticles doping-driven modulation of electro-optical and dielectric responses in vertically anchored liquid crystals

Journal Name    Journal of Molecular Liquids
Year of Publication    2025
Authors Name    Takkar R.; Sharma V.; Malik P.; Malik P.; Kumar P.
School/College Name    Centre for Liquid Crystal Research

DOI Number    10.1016/j.molliq.2025.128313

Investigation of pressure and temperature distributions in aerofoils using CFD simulation

Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulations

Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices

Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases

Department Wise List of Research Papers

Year Wise List of Research Papers

Research

Publications

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Journals

Journals Year - 2025

DFT study of pure and Pt-decorated BN nanocone as a nanocarrier for nitrosourea anticancer drug

A DFT study of pure and Si-decorated boron nitride allotrope Irida monolayer as an effective sensor for hydroxyurea drug

A new type of two-dimensional carbon-based monolayers namely irida-graphene as an anode material for magnesium-ion batteries

Micellar effects on the photophysics and electronic structure of coumaric acid isomers: A combined experimental and DFT study

Journal Name Journal of Molecular Liquids Year of Publication 2025 Authors Name Kaur S.; Guleria K.; Seth D.; Jana R. School/College Name Chitkara University, Institute of Engineering and Technology Department Name CUIET DOI Number 10.1016/j.molliq.2025.128821

Probing the volumetric, acoustic, and spectroscopic properties of l-ascorbic acid and sodium l-ascorbyl-2-phosphate in aqueous Bronopol solutions

Journal Name Journal of Molecular Liquids Year of Publication 2025 Authors Name Devi S.; Chakraborty N.; Juglan K.C.; Upmanyu A. School/College Name Chitkara University, Institute of Engineering and Technology Department Name CUIET DOI Number 10.1016/j.molliq.2025.128837

Silica nanoparticles doping-driven modulation of electro-optical and dielectric responses in vertically anchored liquid crystals

Journal Name Journal of Molecular Liquids Year of Publication 2025 Authors Name Takkar R.; Sharma V.; Malik P.; Malik P.; Kumar P. School/College Name Centre for Liquid Crystal Research DOI Number 10.1016/j.molliq.2025.128313

Investigation of pressure and temperature distributions in aerofoils using CFD simulation

Structure-based design of a multi-epitope vaccine candidate against marburg virus using immunoinformatics and dynamics simulations

Computational Modelling of the structural, phase stability, electronic, optical, and elastic behaviour of layered perovskites Rb2AgAsM6 (M = Cl and F) halide materials for optoelectronics Devices

Unveiling the role of Pt doping on the sensor behavior of graphene-based ternary (Boron)x-(Nitrogen)y-(Carbon)z for (x=y=1, z=2) monolayer for detection of NO2 and SO2 gases

Department Wise List of Research Papers

Year Wise List of Research Papers

Research

Publications

Quick Links

Journal Name Journal of Molecular Liquids
Year of Publication 2025
Authors Name Kaur S.; Guleria K.; Seth D.; Jana R.
School/College Name Chitkara University, Institute of Engineering and Technology
Department Name CUIET
DOI Number 10.1016/j.molliq.2025.128821

Journal Name Journal of Molecular Liquids
Year of Publication 2025
Authors Name Devi S.; Chakraborty N.; Juglan K.C.; Upmanyu A.
School/College Name Chitkara University, Institute of Engineering and Technology
Department Name CUIET
DOI Number 10.1016/j.molliq.2025.128837

Journal Name Journal of Molecular Liquids
Year of Publication 2025
Authors Name Takkar R.; Sharma V.; Malik P.; Malik P.; Kumar P.
School/College Name Centre for Liquid Crystal Research

DOI Number 10.1016/j.molliq.2025.128313