Publications

2026

62) Particle Swarm Optimization in the Realm of Chemistry: From Theory to Applications

Megha Rajeevan, Niha, Chris John, Shobhita Mani and Rotti Srinivasamurthy Swathi

Chem. Soc. Rev. 2026, (Accepted Manuscript)

2025

61) Revisiting Noble Gas Adsorption on Graphene Using Continuum and Atomistic Descriptions

Chris John & Rotti Srinivasamurthy Swathi

In Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology. QSCP 2023 (Conference Proceedings) 2025, 35, 101-120

60) Modeling the Inversion of Buckybowls on Graphynes for Shape-Complementary Catalysis

Anto James & Rotti Srinivasamurthy Swathi

J. Phys. Chem. C 2025, 129, 18946–18958

59) Are the Lennard-Jones Potential Parameters Endowed with Transferability? Lessons Learnt from Noble Gases

Niha , Megha Rajeevan & Rotti Srinivasamurthy Swathi

Pure Appl. Chem. 2025, 1, 1

58) Cation–π Interactions Involving Graphynes: An Intermolecular Force Field Formulation Featuring Ion-Induced Dipole Effects

Akhil Kottayil, Medha Sangeetha Prakash & Rotti Srinivasamurthy Swathi

J. Phys. Chem. C 2025, 129, 14130–14144

57) Leveraging Metaheuristics to Uncover Water Confinement in Multilayer Graphynes

Megha Rajeevan & Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys 2025, 27, 17598-17614

56) Polarization-Resolved Spectral Features and Dielectric Medium Effects in Plexcitonic Systems: Findings from Single-Particle Spectroscopy

Mavilakizhakke Puthiyaveetil Ajaykumar, Neenu Joseph,Aswathy Raveendran, Ranguwar Rajendra & Rotti Srinivasamurthy Swathi*K. George Thomas

J. Phys. Chem. C 2025, 129, 542–551

2024

55) Selectivity and Switchability of Hot Spot Activation in Nanolens-like Nanosphere Heterotrimers

Neenu Joseph, Aswathy Raveendran, Belvin Thomas, Reshmi Thomas & Rotti Srinivasamurthy Swathi

ACS Appl. Opt. Mater. 2024, 2, 1891–1902

54) On Assessing the Carbon Capture Performance of Graphynes with Particle Swarm Optimization

Megha Rajeevan, Chris John & Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys 2024, 26, 23152-23167

53) A Terrylene Bisimide based Universal Host for Aromatic Guests to Drive Contact Surface- Dependent Dispersion Energies

Jessica Rühe, Megha Rajeevan, Kazutaka Shoyama, Rotti Srinivasamurthy Swathi & Frank Würthner

Angew. Chem. Int. Ed. 2024, 63, e202318451

52) Exploring the Energy Landscape of Graphynes for Noble Gas Adsorption Using Swarm Intelligence

Megha Rajeevan & Rotti Srinivasamurthy Swathi

AICHEM 2024, 2, 100048

51) Energy Landscape of Perylenediimide Chromophoric Aggregates

Pallavi Panthakkal Das, Aniruddha Mazumder, Megha Rajeevan, Rotti Srinivasamurthy & Mahesh Hariharan

Phys. Chem. Chem. Phys 2024, 26, 2007-2015

2023

50) Single-Particle Investigation of Plexcitons in Bimetallic Nanorods

Mavilakizhakke Puthiyaveetil Ajaykumar, Ranguwar Rajendra, Reshmi Thomas, Rotti Srinivasamurthy Swathi & K. George Thomas

J. Phys. Chem. C 2023, 127, 14326–14335

49) Global Optimization of Dinitrogen Clusters Bound to Monolayer and Bilayer Graphene: A Swarm Intelligence Approach

Chris John & Rotti Srinivasamurthy Swathi

J. Phys. Chem. A 2023, 127, 4632–4642

48) Halogen Bonding: A Designer Strategy for Graphyne-Like Two-Dimensional Architectures

Anto James & Rotti Srinivasamurthy Swathi

Theor. Chem. Acc. 2023, 142, 45

47) Unfurling Anion-π Interactions Involving Graphynes

Aiswarya M. Parameswaran, Anto James, Adil Aboobacker, & Rotti Srinivasamurthy Swathi

ChemPhysChem 2023, 24, e202200548

2022

46) Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation

Anto James & Rotti Srinivasamurthy Swathi*

J. Phys. Chem. A 2022, 126, 3472–3485

45) A Journey Towards the Heaven of Chemical Fidelity of Intermolecular Force Fields

Anto James, Chris John, Ajay Melekamburath, Megha Rajeevan & Rotti Srinivasamurthy Swathi

Wiley Interdiscip. Rev. Comput. Mol. Sci. 2022, 12, e1599

44) An Anisotropic Dressed Pairwise Potential Model for the Adsorption of Noble Gases on Boron Nitride Sheets

Chris John & Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys 2022, 24, 2554-2566

43) Elucidation of Noble Gas Cluster Configurations Bound on Graphdiyne: A Metaheuristic Approach

Chris John, Megha Rajeevan, and Rotti Srinivasamurthy Swathi

Chem.: Asian J. 2022, 17, e202200625

2021

42) In Pursuit of Accurate Interlayer Potentials for Twisted Bilayer Graphynes

Ajay Melekamburath, Anto James, Megha Rajeevan, Chris John & Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys 2021, 23, 27031-27041

41) Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption

Rohini Krishnakumar, Anto James & Rotti Srinivasamurthy Swathi

Adv. Theory Simul. 2021, 4, 2100202

40) Core-Shell Plasmonic Nanostructures on Au Films as SERS Substrates: Thickness of Film and Quality Factor of Nanoparticle Matter

Hemna Fathima, Nandita Mohandas, Blesson Sam Varghese, Parvathy Anupkumar, Rotti Srinivasamurthy Swathi & K. George Thomas

J. Phys. Chem. C 2021, 125, 16024-16032

39) Swarm Intelligence Unravels the Confinement Effects for Tiny Noble Gas Clusters within Carbon Nanotubes

Cheriyacheruvakkara Owais, Chris John & Rotti Srinivasamurthy Swathi

Eur. Phys. J. D 2021, 75, 16

38) Swarm Intelligence Steers a Global Minima Search of Clusters Bound on Carbon Nanostructures

Chris John, Cheriyacheruvakkara Owais, Anto James & Rotti Srinivasamurthy Swathi

J. Phys. Chem. C 2021, 125, 2811-2823

2020

37) Encapsulation of Monocyclic Carbon Clusters into Carbon Nanotubes: A Continuum Modeling Approach

Cheriyacheruvakkara Owais, Mahroof Kalathingal & Rotti Srinivasamurthy Swathi

Proc. Inst. Mech. Eng. Part N J. Nanomater.Nanoeng. Nanosyst. 2020, 0, 2397791420964002

36) Finding the Needle in a Haystack: Capturing Veiled Plexcitonic Coupling through Differential Spectroscopy

Meera Mohankumar, Mahima Unnikrishnan, Gopal Narmada Naidu, Sanoop Mambully Somasundaran, Mavilakizhakke Puthiyaveetil Ajaykumar, Rotti Srinivasamurthy Swathi & K. George Thomas

J. Phys. Chem. C 2020, 124, 26387–26395

35) A Swarm Intelligence Modeling Approach Reveals Noble Gas Cluster Configurations Confined within Carbon Nanotubes

Owais Cheriyacheruvakkara , Chris John & Rotti Srinivasamurthy Swathi

Phys. Chem. Chem. Phys. 2020, 22, 20693-20703

34) Plasmonic Resonances in Ag-Au Nanosphere Heterodimers: How Accurate are the Approximate Analytical Descriptions?

Anvy Kuriakose, Gopal Narmada Naidu & Rotti Srinivasamurthy Swathi

J. Phys. Chem. C 2020, 124, 13858–13871

2019

33) Biogenic Cluster-Encased Gold Nanorods as a Targeted Three-in-One Theranostic Nanoenvelope for SERS-Guided Photochemotherapy against Metastatic Melanoma

Palasseri T Sujai, Manu M Joseph, Varsha Karunakaran, Giridharan Saranya, Ramya N Adukkadan, Shanmughan Shamjith, Reshmi Thomas, Jyothi B Nair, Rotti Srinivasamurthy Swathi & Kaustabh Kumar Maiti

ACS Appl. Bio Mater. 2019, 2, 588-600