Swathi's Multiscale Modelling and Computational Group
SMCG
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Publications
2025
163) Cation–π Interactions Involving Graphynes: An Intermolecular Force Field Formulation Featuring Ion-Induced Dipole Effects
Akhil Kottayil, Medha Sangeetha Prakash, and Rotti Srinivasamurthy Swathi
J. Phys. Chem. C
2025
,
129
, 14130-14144
162) Leveraging Metaheuristics to Uncover Water Confinement in Multilayer Graphynes
Megha Rajeevan and Rotti Srinivasamurthy Swathi
Phys. Chem. Chem. Phys
2025
,
27
, 17598-17614
161) 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, and K. George Thomas
J. Phys. Chem. C
2025
,
129
, 542-551
2024
160) Selectivity and Switchability of Hot Spot Activation in Nanolens-like Nanosphere Heterotrimers
Neenu Joseph, Aswathy Raveendran, Belvin Thomas, Reshmi Thomas, and Rotti Srinivasamurthy Swathi
ACS Appl. Opt. Mater.
2024
,
2
, 1891–1902
159) On Assessing the Carbon Capture Performance of Graphynes with Particle Swarm Optimization
Megha Rajeevan, Chris John, and Rotti Srinivasamurthy Swathi
Phys. Chem. Chem. Phys.
2024
,
26
, 23152-23167
158) A Terrylene Bisimide Based Universal Host for Aromatic Guests to Derive Contact Surface-Dependent Dispersion Energies
Jessica Rühe, Megha Rajeevan, Kazutaka Shoyama, Rotti Srinivasamurthy Swathi and Frank Würthner
Angew. Chem. Int. Ed.
2024
,
63
, e202318451
157) Exploring the Energy Landscape of Graphynes for Noble Gas Adsorption Using Swarm Intelligence
Megha Rajeevan and Rotti Srinivasamurthy Swathi
Artificial Intelligence Chemistry
2024
,
2
, 100048
156) Energy Landscape of Perylenediimide Chromophoric Aggregates
Pallavi P Das, Aniruddha Mazumder, Megha Rajeevan, Rotti Srinivasamurthy Swathi and Mahesh Hariharan
Phys. Chem. Chem. Phys.
2024
,
26
, 2007-2015
2023
155) Global Optimization of Dinitrogen Clusters Bound to Monolayer and Bilayer Graphene: A Swarm Intelligence Approach
Chris John and Rotti Srinivasamurthy Swathi
J. Phys. Chem. A
2023
,
127
, 4632–4642
154) Halogen Bonding: A Designer Strategy for Graphyne-Like Two-Dimensional Architectures
Anto James and Rotti Srinivasamurthy Swathi
Theor. Chem. Acc.
2023
,
142
, 45
153) Unfurling Anion-π Interactions Involving Graphynes
Aiswarya M. Parameswaran, Anto James, Adil Aboobacker, and Rotti Srinivasamurthy Swathi
ChemPhysChem
2023
,
24
, e202200548
2022
152) 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
151) Modeling the Adsorption of Polycyclic Aromatic Hydrocarbons on Graphynes: An Improved Lennard-Jones Formulation
Anto James and Rotti Srinivasamurthy Swathi
J. Phys. Chem. A.
2022
,
126
, 3472
150) A Journey Towards the Heaven of Chemical Fidelity of Intermolecular Force Fields
Anto James, Chris John, Ajay Melekamburath, Megha Rajeevan and Rotti Srinivasamurthy Swathi
Wiley Interdiscip. Rev. Comput. Mol. Sci.
2022
,
12
, e1599
149) An anisotropic dressed pairwise potential model for the adsorption of noble gases on boron nitride sheets
Chris John and Rotti Srinivasamurthy Swathi
Phys. Chem. Chem. Phys.
2022
,
24
, 2554-2566
2021
148) In Pursuit of Accurate Interlayer Potentials for Twisted Bilayer Graphynes
Ajay Melekamburath, Anto James, Megha Rajeevan, Chris John and Rotti Srinivasamurthy Swathi
Phys. Chem. Chem. Phys.
2021
,
23
, 27031-27041
147) Metal-Decorated Crown Ether-Embedded Graphene Nanomeshes for Enhanced Molecular Adsorption
Rohini Krishnakumar, Anto James & Rotti Srinivasamurthy Swathi
Adv. Theory Simul.
2021
,
4
, 2100202
146) 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
145) 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
144) 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.
2021
,
235
, 12
143) 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
142) 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
141) 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
140) 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
139) Permeation of Fullerenes through Graphynes: Theoretical Design of Nanomechanical Oscillators
Anto James & Rotti Srinivasamurthy Swathi
J. Phys. Chem. C
2019
,
123
, 10544-10556
138) Encapsulation of He clusters into Carbon Nanotubes: A Modeling Strategy based on Continuum Approximation and Particle Swarm Optimization
Cheriyacheruvakkara Owais, Gopakumar Aswin & Rotti Srinivasamurthy Swathi
J. Indian Chem. Soc.
2019
,
96
, 1019-1028
137) Quantum Transmission of He Isotopes through Crown Ether-Embedded Graphene Nanomeshes: An Eckart Potential Approach
Rama Dhali, Chris John & Rotti Srinivasamurthy Swathi
J. Phys. Chem. A
2019
,
123
, 7499-7506
2018
136) 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.
2018
,
2
, 588-600
135) Molecular switching on graphyne and graphdiyne: Realizing functional carbon networks in synergy with graphene
Sarap Chandra Shekar & Rotti Srinivasamurthy Swathi
Carbon
2018
,
126
, 489-499
134) Graphynes: indispensable nanoporous architectures in carbon flatland
Anto James, Chris John, Cheriyacheruvakkara Owais, Stephen Nagaraju Myakala, Sarap Chandra Shekar, Jyoti Roy Choudhuri & Rotti Srinivasamurthy Swathi
RSC Adv.
2018
,
8
, 22998-23018
133) Plexcitons: The Role of Oscillator Strengths and Spectral Widths in Determining Strong Coupling
Reshmi Thomas, Anoop Thomas, Saranya Pullanchery, Linta Joseph, Sanoop Mambully Somasundaran, Rotti Srinivasamurthy Swathi, Stephen K Gray & K George Thomas
ACS Nano
2018
,
12
, 402-415
132) Coupling of Elementary Electronic Excitations: Drawing Parallels Between Excitons and Plasmons
Reshmi Thomas, Jatish Kumar, Jino George, M Shanthil, G Narmada Naidu, Rotti Srinivasamurthy Swathi & K George Thomas
J. Phys. Chem. Lett.
2018
,
9
, 919-932
131) Overwhelming Analogies between Plasmon Hybridization Theory and Molecular Orbital Theory Revealed: The Story of Plasmonic Heterodimers
Hadiya Mecheri Abdulla, Reshmi Thomas & Rotti Srinivasamurthy Swathi
J. Phys. Chem. C
2018
,
122
, 7382-7388
130) Selective Permeation through One-Atom-Thick Nanoporous Carbon Membranes: Theory Reveals Excellent Design Strategies!
Cheriyacheruvakkara Owais, Anto James, Chris John, Rama Dhali & Rotti Srinivasamurthy Swathi
J. Phys. Chem. B
2018
,
122
, 5127-5146
129) Adsorption of Monocyclic Carbon Rings on Graphene: Energetics Revealed via Continuum Modeling
Mahroof Kalathingal, Cheriyacheruvakkara Owais, Devaraj Sundararaj Praveen Roy & Rotti Srinivasamurthy Swathi
ACS Omega
2018
,
3
, 7542-7554
2017
128) Triazatruxene radical cation: a trigonal class III mixed valence system
Tony George Thomas, Sarap Chandra Shekar, Rotti Srinivasamurthy Swathi and Karical Raman Gopidas
RSC Adv.
2017
,
7
, 821-825
127) Tunable Azacrown-Embedded Graphene Nanomeshes for Ion Sensing and Separation
Rohini Krishnakumar & Rotti Srinivasamurthy Swathi
ACS Appl. Mater. Interfaces
2017
,
9
, 999-1010
126) Interlocked benzenes in triangular π-architectures: anchoring groups dictate ion binding and transmission
Sarap Chandra Shekar, Sanjay Kumar Meena & Rotti Srinivasamurthy Swathi
Phys. Chem. Chem. Phys.
2017
,
19
, 10264-10273
2016
125) Linear and Polygonal Assemblies of Plasmonic Nanoparticles: Incident Light Polarization Dictates Hot Spots
Reshmi Thomas & Rotti Srinivasamurthy Swathi
J. Phys. Chem. C
2016
,
120
, 18733-18740
2015
124) Cation−π Interactions and Rattling Motion through Two-Dimensional Carbon Networks: Graphene vs Graphynes
Sarap Chandra Shekar & Rotti Srinivasamurthy Swathi
J. Phys. Chem. C
2015
,
119
, 8912-8923
123) Intercalation of HF, H
2
O, and NH
3
Clusters within the Bilayers of Graphene and Graphene Oxide: Predictions from Coronene-Based Model Systems
Rohini Krishnakumar, Daniel MR Sylvinson & Rotti Srinivasamurthy Swathi
J. Phys. Chem. A
2015
,
119
, 10935-10945
2014
122) Stability of Nucleobases and Base Pairs Adsorbed on Graphyne and Graphdiyne
S Chandra Shekar & R S Swathi
J. Phys. Chem. C
2014
,
118
, 4516-4528
121) Au Nanorod Quartets and Raman Signal Enhancement: Towards the Design of Plasmonic Platforms
Jatish Kumar, Reshmi Thomas, R S Swathi & K George Thomas
Nanoscale
2014
,
6
, 10454-10459
120) Noble Gas Encapsulation into Carbon Nanotubes: Predictions from Analytical Model and DFT Studies
B. Sree Ganesh , Devendra Singh & R. S. Swathi
J. Chem. Phys.
2014
,
141
, 184304
2013
119) Rattling Motion of Alkali Metal Ions through the Model Compounds of Graphyne and Graphdiyne
S. Chandra Shekar & R S Swathi
J. Phys. Chem. A
2013
,
117
, 8632-8641
118) Host-Guest Interactions in the Confined Geometries Formed from Molecular Aggregates of Push-Pull Molecules
Rohini K & R S Swathi
J. Phys. Chem. A
2013
,
117
, 5794-5801
2012
117) Optical effects near metal nanostructures: towards surface-enhanced spectroscopy
Reshmi Thomas, Jatish Kumar, R. S. Swathi & K. George Thomas
Curr. Sci.
2012
,
102
, 85-96
116) Strength from Weakness: Opportunistic CH...O Hydrogen Bonds Differentially Dictate the Conformational Fate in Solid and Solution States
Amol M Vibhute, Rajesh G Gonnade, R S Swathi & Kana M Sureshan
Chem. Commun.
2012
,
48
, 717-719
115) Ag@SiO2 Core-Shell Nanostructures: Distance-Dependent Plasmon Coupling and SERS Investigation
M Shanthil, Reshmi Thomas, R S Swathi & K George Thomas
J. Phys. Chem. Lett.
2012
,
3
, 1459-1464
114) Organization of Metal Nanoparticles for Surface-enhanced Spectroscopy: A Difference in Size Matters
Reshmi Thomas & R S Swathi
J. Phys. Chem. C
2012
,
116
, 21982-21991
Publications before joining IISER TVM
2012
113) Excitation Energy Transfer from Dye Molecules to Doped Graphene
R S Swathi & K L Sebastian
J. Chem. Sci. 2012, 124, 233-240
2010
112) Excitation Energy Transfer from a Fluorophore to Single-walled Carbon Nanotubes
R S Swathi & K L Sebastian
J. Chem. Phys. 2010, 132, 104502
2009
111) Long-range Resonance Energy Transfer from a Dye Molecule to Graphene has (distance)-4 Dependence
R S Swathi & K L Sebastian
J. Chem. Phys 2009, 131, 086101
110) Distance Dependence of Fluorescence Resonance Energy Transfer
R S Swathi & K L Sebastian
J. Chem. Sci. 2009, 121, 777
2008
109) Resonance Energy Transfer from a Dye Molecule to Graphene
R S Swathi & K L Sebastian
J. Chem. Phys. 2008, 129, 054703
2007
108) Resonance Energy Transfer from a Fluorescent Dye Molecule to Plasmon and Electron-hole Pair Excitations of a Metal Nanoparticle
R S Swathi & K L Sebastian
J. Chem. Phys. 2007, 126, 234701
2005
107) A quantum-classical approach to the photoabsorption spectrum of pyrazine
Panchanan Puzari, R S Swathi, Biplab Sarkar & Satrajit Adhikari
J. Chem. Phys. 2005, 123, 134317
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