18th Decmber NCL Pune 1. 2. , A. Justin Adaikala...

18th

Decmber NCL Pune

1. Interplay of Phase Separation, Tail Aggregation, and Micelle Formation in the Nanostructured Organization

of Hydrated Imidazolium Ionic Liquid Mr.Praveen Kumar, K. R. Ramya, Ashish Kumar and Arun Venkatnathan, pravin.kumar@students.iiserpune.ac.in

2. DFT and TD-DFT Investigation of the Structure and Orientation of Iodine on different aromatic compounds

Mr. Anil Rajpurohit, A. Justin Adaikala Baskar, anilraj110a@gmail.com

3. First principles study of interactions of conjugated organic molecules with ZnO nanostructures for probable

use in photocatalytic water splitting Mr. Subrahmanyam Sappati, Leena George, R. Nandini Devi and Prasenjit Ghosh,subrahmanyamsappati@gmail.com

4. Depiction of various acceptors connected pyrene derivatives: A DFT and TDDFT approaches

Mr. Panneer Murugesan and A. Kathiravan, panneerchem130491@gmail.com

5. Spectral signatures and structural motifs in isolated Serotonin: a computational study \Mr. Santosh Srivastav and Vipin Bahadur Singh, santoshsri.279@rediffmail.com

6. In-Silico Drug Design for Carbonic Anhydrases Protein Enzymes. Dr. Ramachandran Gnanasekaran, Jindrich Fanfrlík, Martin Lepšík, Pavel Majer, Vaclav Veverka and Pavel Hobza, gtrama@gmail.com

7. Spinodal decomposition, nucleation, pattern formation and non-ideality of complex liquids Mrs. Sarmistha Sarkar, iiscsarmistha@gmail.com

8. Controlling Turing target pattern by substrate injection in a reaction- diffusion system Ms. Shyamolina Ghosh and Debshankar Roy, stsg2@iacs.res.in

9. Non-uniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory Dr. Sapana Shedge and Prof. Tomasz A. Wesolowski, sapnavshedge@gmail.com

10. Unraveling the Reaction Mechanism, Enantio and Diastereoselectivities of Selenium Ylide Promoted

Epoxidation Mr. Gopal Sabapathi, Madhavan Jaccob and Ponnambalam Venuvanalingam*, sabapathigopal@gmail.com

11. Pentacene-Fullerene Bulkheterojunction Solar Cell: A Computational Study Dr. Anup Pramanik, Sunandan Sarkar, Sougata Pal and Pranab Sarkar, pramanikanup@yahoo.com

12. Band gap engineering of graphene-CdTe quantum dot hybrid nanostructures Mr. Biplab Rajbanshi, Sunandan Sarkar and Pranab Sarkar, bip.com2012@gmail.com

13. Adsorption of RGD Tripeptide on Anatase (001) Surface: A First Principle Study Ms. Sowmiya M and K. SENTHILKUMAR, sowmiphy19@gmail.com

14. Entropic memory erasure: A study of statistics of work-done and free energy change Mrs. Moupriya Das, das_moupriya@yahoo.com

15. Homochirality as a chemical analogue of memory erasure Mr. Debojyoti Das, M. Das and D. S. Ray, pcdd3@iacs.res.in

16. Graphene as a Nano Template for Solar Thermal Energy - A Computational Quantum Mechanical Study on

the Azobenzene Functionalized Graphene Sheets Ms. Daughty John, Anoopkumar, V. ,Parameswaran,P. ,Raghu, C., daughtyj@gmail.com

17. Cyclic amine-borane adducts [CnH2n+1N·BH3 (n = 2–5)] as chemical hydrogen storage systems: a computational analysis Ms. Tahamida Banu and Abhijit K. Das, tahamidabanu@gmail.com

18. Revisited Landau Zener Problem by Transfer Matrix Method. Mr. Diwaker, diwakerphysics@gmail.com

19. Detail analysis of methylation on silicon surface: a density functional approach

Mr. Tanay Debnath and Dr. Abhijit kr. Das, tanay.iitk@gmail.com

20. Importance of On-site Coulomb Interaction on Adsorption Energy of Benzene on Platinum (111)

Mrs. Ayishabi P K, Lakshmikanth, K. G., Raghu,Chatanathodi. aysha@nitc.ac.in

21. Memory of a single voltage-gated potassium ion channel : a stochastic thermodynamic analysis Dr. Kinshuk Banerjee, banerjee.kinshuk8@gmail.com

22. On Extracting Subfemtosecond data from Femtosecond Quantum Dynamics calculations: The Methane

Cation

Dr. Tanmoy Mondal and Varandas, A. J. C., tanmoym@goa.bits-pilani.ac.in

23. Computer predictions of polymer properties using Quantitative Structure Activity Relationships

Dr. Priya Parandekar, Browning, A.R.; Prakash, O., priya.v.parandekar@boeing.com

24. Excited state dynamics of crotonaldehyde: A comparative study with acrolein

Mr. Satyam Ravi and K. R. Shamasundar, jayantsrivastava007@gmail.com

25. Rupture Dynamics in Model Polymer Systems

Mr. Rupam Borah and Dr. PALLAVI DEBNATH, rborah123@gmail.com

26. Mechanisms for Unusually Fast Reductive Elimination by Gold Complexes

Mr. Nijamudheen A. and Dr. Ayan Datta, apchnijam@gmail.com

27. Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study

Ms. Arkamita Bandyopadhyay, Sharma SRKC Yamijala, Swapan K Pati, arkamitabannerjee@gmail.com

28. Structural and mechanistic insights in to the pyridine 1-oxide derivatives as PCAF BRD inhibitors

Mr. SuryanarayananVenkatesan and Sanjeev Kumar Singh, suryastr@gmail.com

29. Structural and Optoelectronic Properties of Linearly and Helically Conjugated Vinylene -linked Heterocyclic

Oligomers: a DFT study

Mr. Harikrishna Sahu and Dr. Aditya N. Panda, h.sahu@iitg.ernet.in

30. Quantum Dynamical Studies of Surface-catalysed H Atom Recombination

Dr. Kousik Giri, Irving, Benjamin J., Meijer, Anthony J. H. M., kousikgiri@gmail.com

31. Effect of guanine N7 protonation on the base pairing interactions involving WC and sugar edge of guanine : a

quantum chemical study

Mr. Antarip Halder, Datta, Ayan and Bhattacharyya, Dhananjay and Mitra, Abhijit, antarip.halder@research.iiit.ac.in

32. Exact Quantum Mechanical and Quasiclassical Trajectory Studies of Ne + HeH+ ? He + NeH+ Reaction

Mr. Debasish Koner and Aditya N. Panda, d.koner@iitg.ernet.in

33. Exploring the Catalytic Potential of DNA/x-DNA Base-Gold Nanocluster Complex

Ms. Sandhya Rai, Singh, Harjinder and Priyakumar, Deva U., sandhya.rai@research.iiit.ac.in

34. Theoretical Investigation on Atmospheric Chemistry of CHF2CF2OCH2CF3: Reaction with OH Radicals,

Lifetime and Global Warming Potentials

Ms. Makroni Lily and Asit K. Chandra, machrolily@gmail.com

35. Molecular Dynamics Simulation Studies on the Structural Basis for the Iinteraction of Gelatinase-A (MMP-2)

with Collagen Triple Helical Peptide

Mr. E R Azhagiya Singam and V. Subramanian, gokulalgates@gmail.com

36. Theoretical Studies on Mechanism and Kinetics of the Reaction of 1,2,4-trimethylbenzene with OH radical

Mr. S Ponnusamy, L. Sandhiya, K. Senthilkumar, ponnusamy.subramani@gmail.com

37. Computational Studies on 1-Aminoazadiboridine Derivatives as Novel High Energetic Material

Mr. Satyendra Gupta and Singh, Hari Ji, satyendgupta@gmail.com

38. Criticality of Surface Topology for the Development of an Efficient Electronic Material: a Computational

Approach

Ms. Swastika Banerjee and Swapan K. Pati, swastika.kgp@gmail.com

39. A DFT study of Ni(111) catalyzed Carbon Dioxide hydration via Carbonic Anhydrase Mechanism

Ms. ManjuVerma and Parag Arvind Deshpande, manjuchiitkgp@iitkgp.ac.in

40. Microscopic Mechanism of H2 oxidation by Fe -Complex

Ms. SrilathaArra and Mukul Kabir, arra.srilatha@gmail.com

41. Theoretical Studies on the Inner Sphere Reorganization Energies of Mononuclear Copper Electron Transfer

Sites

Mr. Biswajit Sadhu, Biswajit Sadhu, Mahesh Sundararajan, Kyle Lancaster and Frank Neese, biswajit.chem001@gmail.com

42. Can CH...pi Interactions be Used to Design Single Chain Magnets?

Mr. Mukesh Singh and Prof. Rajaraman, Gopalan, mklsingh36@gmail.com

43. (Mo, N) Doping for Enhanced Photoelectrochemical Water Splitting of SrTiO3

Mr. Brindaban Modak, Srinivasu, K. and Ghosh S. K., bmodak.tcs@gmail.com

44. Cation-p Interactions and Rattling Motion through Carbon Networks: GraphenevsGraphynes

Mr. S. Chandra shekar and R S Swathi, chandrashekar@iisertvm.ac.in

45. Understanding of Color Polymorphs and their Crystal Packing

Mr. Saied Md Pratik and Dr. Ayan Datta, spsmd@iacs.res.in

46. Atomistic Modeling and Simulation of Fast Sodium Ion Conductors: Na2M2TeO6 (M=Ni, Zn, Co, Mg)

Mr. Kartik Sau and P. Padma Kumar, kartik.sau@gmail.com

47. Concentration Dependence of the Structure and Dynamics of Aqueous Solution of Uranyl Ions

Mr. Manish Chopra and Choudhury, Niharendu, mchopra@barc.gov.in

48. Mechanism of the Oxidative Addition of Aryl Chloride to Abnormal N-Heterocyclic Carbene-Palladium (II)

Complex in Suzuki-Miyaura Cross Coupling Reaction: A DFT Study

Mr. Totan Mondal, Maity, Bholanath; Koley, Debasis, tm12rs033@iiserkol.ac.in

49. Quantum Dynamics Study of Proton Collision with CS+ Using Time Dependent Wave Packet Method

Ms. Rajwant Kaur and T. J. Dhilip Kumar, rajwant.kaur@iitrpr.ac.in

50. Catalytic Activity of Pt Doped Subnanometer Sized Gold Cluster

Mr. Krishnakanta Mondal, Mondal, K.; Banerjee, A.; Fortunelli, A. and Ghanty, T. K., krishnakanta1987@gmail.com

51. Mathematical and computational modeling of neuronal differentiation regulation by Hes1 protein

Dr. Sandip Kar, Sengupta, Dola and Yadav, Vijay Kumar, sandipkar@iitb.ac.in

52. A comprehensive mathematical model of restriction point control in mammalian cell to understand single cell

experimental observations

Mr. Kompella Srikanth and Dr. Sandip Kar, srikanthuoh@gmail.com

53. Quantifying molecular noise accurately for a biochemical network: A comparative study between

Phenomenological and Mechanistic mode l

Ms. Dola Sengupta and Sandip Kar, dolasengupta2009@gmail.com

54. Modelling and computer simulation study on LiM2(PO4)3

Mr. Krishnanjan Pramanik and Padma Kumar P, kp6323@gmail.com

55. Ultrafast Vibrational Spectroscopy of NaBrSolution:Anab-initio Study

Mr. Deepak Ojha and Dr Amalendu Chandra, dojha@iitk.ac.in

56. Investigation of Oxide-Ion Migration Mechanism in ABO3 Type SOFCs Electrolyte Material - A Molecular

Dynamics Simulation Study

Mr. Debapriya Roy and Dr. Padma Kumar Padmanabhan, debapriya@iitg.ac.in

57. A DFT Study on the Interaction of PMMA polymer Chains with ZnS Nanoparticle

Mr. Sadanandam Namsani Nisanth N. Nair and Jayant K. Singh, nsada@iitk.ac.in

58. A molecular simulation study of adsorption of heavy metal ions using carbon nanotubes from aqueous me dia

Ms. Anitha Kommu, Sadanandam N and Jayant K Singh, anithak@iitk.ac.in

59. Structures and Stabilities of C7H2 Isomers: Quantum Chemical Study

Mr. Tanmay Netke, Palash Dhir, Venkatesan S. Thimmakondu, tanmaygn79@gmail.com

60. Structural and Thermodynamic Properties of FBP ¾-M29 SSB- DNA Complex: A Simulation Study

Mr. Kaushik Chakraborty, kaushik290187@gmail.com

61. Conformational Fluctuations of Aß42 Peptide Monomer and its Interaction with Surrounding Solvent

Mr. Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta, prabir07chem@gmail.com

62. Tunneling Assists the 1,2-H shift in N-heterocyclic Carbenes

Ms. Sharmistha Karmakar and Ayan Datta, sharmisthakarmakarr@gmail.com

63. Structures and Energetics of C9H2 Isomers: An Ab Initio Study

Mr. Aditya Pandey, Garima Yadav, Tanmay G. Netke, Saurabh Deshpande, Venkatesan S. Thimmakondu, adityappandey@gmail.com

64. A Stochastic Chemical Dynamic Approach to Correlate Autoimmunity and Optimal Vitamin-D Range

Ms. Susmita Roy, Shrinivas, K. and Bagchi, B., tumpa3006@gmail.com

65. Ab initio study of energy barriers of proton transport in imidazole

Dr. Milan Kumar and Arun Venkatnathan, mkumar@rgipt.ac.in

66. Theory for local electrochemical activity of 3D Weierstrass -Mandelbrot finite fractal electrode

Ms. Shweta Dhillon and Prof. Rama Kant, sdhillon@chemistry.du.ac.in

67. Exploring the Mechanism and Kinetics of Oxidative Degradation of PMR-15 by Quantum Chemical and Microkinetics Modeling

Mr. Sooraj K., Parandekar P. V, Prakash O, Tsotsis T. K, Basu S, Nair N. N , soorajkk@iitk.ac.in

68. Understanding the Nature of Pd-NHC and Pd-X (X=Cl,Br,I) Bonds in Bis(NHC)PdX2 Type Catalysts

Mr. Jagadeesan Rajangam, S. Angeline Vedha and P. Venuvanalingam*, jagadeesanevd@gmail.com

69. DFT Probe on the Structure and Bonding in High Valent Palladium Catalysts

Mr. R Arulkumar, R. Jagadeesan and P. Venuvanalingam*, gascarul@gmail.com

70. Unravelling the Mystery of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol through Ab Initio

Molecular Dynamics Simulations

Mr. Venkata Imandi and Nisanth N. Nair, ramana@iitk.ac.in

71. Ion assisted structural collapse of a single stranded DNA: a molecular dynamics approach

Mr. Soumadwip Ghosh and Rajarshi Chakrabarti, soumadwipghosh@gmail.com

72. B182-?: A Quasi-Planar Bowl Member of the Wankel Motor Family

Mr. Sudip Pan, Diego Moreno, Gerardo Martínez-Guajardo, Lei Liu Zeonjuk, Rafael Islas, Edison Osorio,

Thomas Heine, Gabriel Merino, Pratim K. Chattaraj, sudip.chem88@gmail.com

73. Massively Parallel QM/Polarized-MM CPMD-GULP Interface for Multiscale Molecular Dynamics of Solids

and Interfaces

Mr. Sudhir Sahoo and Nisanth N. Nair, sudhirs@iitk.ac.in

74. Hydrophobic hydration driven self-assembly of Curcumin in water: Similarities to nucleation and growth

under large metastability and an analysis of water dynamics at heterogeneous surfaces

Mr. Milan Hazra, Roy, Susmita and Bagchi, Biman, milan.hazra.mh@gmail.com

75. Anomalous density fluctuations in supercritical water: Lifetime of dynamical heterogeneity measured by

spectral anisotropy in 2D-IR spectroscopy

76. Mr. Tuhin Samanta, Biswas, Rajib and Bagchi , Biman, samantatuhin1991@gmail.com

77. Interference effect in quantum transport

Mr. Rajesh Dutta and Bagchi Biman, duttarajesh24@gmail.com

78. Sensitivity of polarization fluctuations to the nature of protein-water interactions: Study of biological water in

four different protein-water systems

Ms. Rikhia Ghosh, Banerjee, Saikat, Hazra, Milan, Roy, Susmita and Bagchi Biman, rikhiag@gmail.com

79. Quantum dynamics on S(1D) + H2 reaction: effect of orientation and rotation

Mr. Diptesh Dey and Ashwani K. Tiwari, diptesh.de@gmail.com

80. Single chain dynamics in presence of internal friction and hydrodynamic interaction

Ms. Nairhita Samanta and Chakrabarti, Rajarshi, nsamanta07@gmail.com

81. An efficient program to calculate the symmetry unique valence internal and symmetry quadratic, cubic and

quartic force constants for polyatomic molecules

Mr. Soumyadeb Dey and Dr. S. Manogaran, sddey@iitk.ac.in

82. Interaction of Meditope -Monoclonal antibody in Cancer treatment

Dr. Abhay Krishna and Dr.Yadav, Arpita, abhaykrishna51@gmail.com

83. Binding of Th(IV) & Cm(III) with Transferrin protein: A DFT study

Mr. Lokpati Mishra, Mahesh Sundararajan, D.D.Rao, lokpati22mishra@gmail.com

84. Quantum wavepacket dynamics of N (4S) + NO (X 2?) reaction: Reaction cross section and Thermal rate

constant

Mr. Manivannan V and R Padmanaban, primusmission24@gmail.com

85. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study

Mr. Debdutta Chakraborty and Prof. Pratim kumar Chattaraj, debdutta.chm@gmail.com

86. Insights into Conformational and Solvation Properties of Gamma-Amino Butyric Acid (GABA) in Water

from Ab-Initio Molecular Dynamics

Mr. Bikramjit Sharma and Prof. Amalendu Chandra, bikrams@iitk.ac.in

87. Calculation of non-linear optical properties within EOM-CCSD formalism: Theory and examples

Dr. Kaushik Nanda and Anna I. Krylov, knanda@usc.edu

88. Surface temperature effect on water dissociation on nickel surfaces

Mr. H Seenivasan and Ashwani K. Tiwari, hseeni@gmail.com

89. Anisotropic Nanostructure of NiCo2O4 and Their Characterization

Dr. Poulomi Roy and Divya, Shalini, poulomiroy@yahoo.com

90. Diffusion on a rugged energy landscape with spatial correlation

Mr. Saikat Banerjee, Banerjee, Saikat.; Biswas, Rajib.; Seki, Kazuhiko.; and Bagchi, Biman, banskt.saikat@gmail.com

91. Electroluminescence in molecular junctions

Mr. Himangshu Goswami and Upendra Harbola, himangshu@ipc.iisc.ernet.in

92. Theoretical investigation on Energetics and Spectroscopic Properties of Linear Cation Molecule, XCH+-N2

(X=O, S) Complexes in Gas-Phase

Mrs. Samiyara Begum and Subramanian, Ranga, samiyara786@iitp.ac.in

93. Molecular modeling to-words potential anti-cancer drug using osmium and ruthenium metal carbonyl

clusters

Dr. Arijit Bag and Pradip Kumar Ghorai, bagarijit@gmail.com

94. Structure based model for investigating the pathway of dynein’s ATP hydrolysis and finding out the efficiency

of dual basin model rather than single basin.

Ms. Mandira Dutta and Biman Jana, findmandira@gmail.com

95. Urea and Guanidinium Chloride Induced Protein Unfolding -Difference in their Mechanism

Mr. Sridip Parui and Biman Jana, paruisridip@gmail.com

96. Ethanol Induced Structural Changes of Chymotrypsin Inhibitor 2: Effect of Temperature

Mr. Dayanidhi Mohanta and Dr. Madhurima Jana, 512cy1009@nitrkl.ac.in

97. Turning a non-magnet into a magnet: A theoretical perspective

Mr. Tamal Goswami and Anirban Misra, tamal.nbu@gmail.com

98. Dynamics of Generalized Gaussian Polymeric Structures in Random Layered Flows

Mrs. Divya Ghai and Kant, Rama, div.ghai@gmail.com

99. Dynamic Heterogeneity and Multi-point Correlations in Amide Deep Eutectics

Mr. Suman Das and Mr. Biswas, Ranjit, sumandas212@gmail.com

100. Refining Classical Force Fields for Room Temperature Ionic Liquids: Theory and Applications

Mr. Anirban Mondal and Sundaram Balasubramanian, anirbanbluesky2010@gmail.com

19th

Decmber NCL Pune

101. Intramolecular Hydrogen Bond: Can it be Part of the Basis Set of Valence Internal Coordinates in Normal

Mode Analysis? Mr. Sarvesh Pandey and S. Manogaran, skpandey@iitk.ac.in

102. Planar tetra coordinate and Hypervalent Carbon in Metathesis reaction- a DFT study.

Ms. Remya P R and C.H. Suresh, remyapr@gmail.com

103. Determination of Reaction Coordinate of Conformational Fluctuation using Transition Path Sampling

Mr. Sanjib Paul and Srabani Taraphder, sanjib88paul@gmail.com

104. Intersystem Crossing Dynamics in the O(3P) + SiH4 reaction

Mr. Subhendu Ghosh, Akshay K Rauta, Biswajit Maiti, sgchem865@gmail.com

105. Effect of intersystem crossing on the excited state photodissociation dynamics

Dr. Biswajit Maiti and A. K. Rauta, maitib@rediffmail.com

106.Quantum Chemical and Molecular Dynamics studies of G-quadruplex DNA with the Natural drugs

Ms. Ramachandran Radhika and Dr. R. Shankar, radhikageethu14@gmail.com

107 .Computational Studies of Pandemic 1918 and 2009 H1N1 Hemagglutinins Bound to Avian and Human

Receptor Analogs

Mr. Kannan S and Dr. P. KOLANDAIVEL, kannan.2910@gmail.com

108. Study of Inter- and Intra-Salt-bridge in Aß23-28 Oligomer interaction with small molecules: QM/MM

Method

Mr. Subramaniam Boopathi and Ponmalai Kolandaivel, boopathialzheimer@hotmail.com

109. Exploring Molecular Insights of Aggregation of Hydrotrope Sodium CumeneSulfonate in Aqueous Solution:

A Molecular Dynamics Simulation Study

Mr. Shubhadip Das and Sandip Paul, shubhadip@iitg.ernet.in

110. Control on heat conductance through linear and nonlinear quantum system

Mr. Snehasish Rana and Gautam Gangopadhyay, ranasnehasish90@gmail.com

111. A theoretical study on interactions between Odanacatib inhibitor and Cathepsin K

Ms. Pitchumani Violet Mary C and S. Vijayakumar, bvioletmary@gmail.com

112. Nonequilibrium response to the voltage gated single sodium ion channel as a memristor: inactivation step in

human cardiac cell

Mr. Krishnendu Pal, Biswajit Das, Gautam Gangopadhyay, krishchem2012@gmail.com

113. In Silico Studies to Explore the Mutagenic Ability of 5-Halo/Oxy/Li-Oxy-Uracil Bases with Guanine of DNA

Base-Pairs

Mr. Kalyanashis Jana and Dr. B. Ganguly, kalyan.chem.in@gmail.com

114. Non-covalent Carbon-Carbon Interactions: ‘Dicarbon bonds’ and ‘Dipole Bonds’ in homogeneous dimers of

dipolar molecules, donor-acceptor interaction

Mrs. Remya K and C. H. Suresh, remyaharitha@gmail.com

115. Fluorescent Triazole Adenine Analogues: Watson-Crick Base Paring and Photophysical Properties

Mr. Shubhajit Das, Samanta, Pralok K.; Pati, Swapan K., dosshubha995@gmail.com

116. A coarse-grained model of E.coli to study diffusive motion of proteins

Ms. Sabeeha Hasnain, Christopher L. McClendon, Monica T. Hsu, Matthew P. Jacobson, Pradipta sabhasnain@gmail.com

117. Generation of Neural Network Potential for Na13 Clusters with Kalman Filter Based Optimization

Mr. Ahsan Rizvi, Mr Chirki, Siva, Dr Bulusu, Satya S , ahsanrizvi@iiti.ac.in

118. Global minimum structures of nucleobase clusters using force field models and density functional theory

Mr. Siva Chiriki, anuradha, Dr.Bulusu Satya S , chsiva.chem@gmail.com

119. Characterized the perspective nature of the intra molecular homo dihalogen, hetero dihalogen and halogen

bonds.

Mr. Baskaran p., Dr.P.Deepa, Dr. Kolandaivel, iniyanvp@gmail.com

120. Effect of surface reconstruction on Si-Geheteroepitaxy

Ms. Paramita Ghosh and Dr. Ranganathan, Madhav, paramita@iitk.ac.in

121. The biologically active imidazole derivative with anti-platelet activity and thrombin inhibition: DFT and

molecular docking study

Dr. Mehbub Momin, Koorbanally, N. K. and Honarparvar, B, mehbubmomin@gmail.com

122. Regioselectivity of Vinyl Sulfone Based 1,3-Dipolar Cycloaddition Reactions with Sugar Azides by

Computational and Experimental Studies

Mr. Debashis Sahu, Santu Dey, Tanmaya Pathak and Bishwajit Ganguly, dsahu@yandex.com

123. Confined Multilayer Solvent Electrostatics and Its Application to Study Encapsidation Process in a Model

System

Mr. Rakesh Srivastava and Dr. Bandyopadhyay, Pradipta, rakesh26_sit@jnu.ac.in

124. Mechanism of Ruthenium Catalyzed Regio- and Stereoselective Addition of Phenylethyene to Pyrazoles

Mr. Subhajit Mandal and Dr. Anoop, Anakuthil, subhajit.dheu@gmail.com

125. Theoretical Study on the Kinetics, Mechanism and Thermochemistry of the Gas-phase Reactions of Fluoroesters with OH Radicals and Cl Atoms

Dr. Bhupesh Mishra and Deka Ramesh Chandra, bhupesh@tezu.ernet.in

126. Quantum mechanical study of adatom interactions on GaN(0001) surface

Ms. Manjusha Chugh and Dr. Ranganathan, Madhav, manchugh@iitk.ac.in

127. Theoretical Studies on the Inner Sphere Reorganization Energies of Mononuclear Copper Electron Transfer

Sites

Dr. Mahesh Sundararajan and Biswajit Sadhu, smahesh@barc.gov.in

128. Reaction mechanism for formation of Phe -Phe di-peptide and its interaction with divalent metal cations

(Cu2+, Zn2+)

Mr. Snehasis Bhunia and Animesh K. Ojha, dustu1989@gmail.com

129. Chemistry in high intensity and high frequency laser fields Mr. Balanarayan Pananghat, balanarayan@iisermohali.ac.in

130. High Throughput Screening of Metal organic frameworks (MOF) for natural gas storage

Dr. Bhaskarjyoti Borah, Diego A Gomez, R. Q. Snurr, bhaskarborah.phys@charusat.ac.in

131. Charge derived properties and site selectivity studies in 5-Amino-2-methyl benzene sulfonamide using XRD

and DFT techniques

Dr. Israel S and Anzline.C, israel.samuel@gmail.com

132. Unfolding of HP-36: How urea and guanidium hydrochloride influences the course of unfolding

Dr. Biman Jana and Sridip Parui, pcbj@iacs.res.in

133. Molecular Dynamics of Hydrogen Storage in MOF With Metal Decorated BN Linker

Dr. Dhilip Kumar T. J. and Madhu Samolia, dhilip@iitrpr.ac.in

134. Direct vs. Indirect Pathway for Nitrobenzene Reduction Reaction on Ni Catalyst Surface: A Density

Functional Study

Mr. Arup Mahata Indrani Choudhuri, Biswarup Pathak, arupmahata89@gmail.com

135. Reaction Mechanism Between 2-METHOXYPHENOL and OH Radical

Ms. Mano Priya Angappan and L.Senthilkumar, manoophys@gmail.com

136. Fermi Resonance in Naphthalene

Ms. Bijyalaxmi Athokpam, Shubhadip Chakraborty, Sai G. Ramesh, Puspendu K. Das, bijyalaxmi.athokpam@gmail.com

137. Early Structural Response of Yfh1 to Cold Denaturing Conditions Probed with Atomistic Molecular Dynamics (MD) Simulations and Calculated Infrared (IR) Absorption Spectra

Mr. Pratit Chatterjee and Neelanjana Sengupta, p.chatterjee@ncl.res.in

138. Design of Efficient Metal-Free Organic Dyes Having an Azacyclazine Scaffold as the Donor Fragment for

Dye-Sensitized Solar Cells

Mr. Abul Biswas, Sunirmal Barik, Anik Sen, Amitava Das, and Bishwajit Ganguly, amikalamfeb@gmail.com

139. Free energy study to predict sequence dependent A-DNA or B-DNA conformation

Mr. Mandar Kulkarni and Arnab Mukherjee, mandar.kulkarni.chem@gmail.com

140. Density Functional Theory Study Of Interaction Of Thymine And Uracil Tautomers With Acridine,

Phenazine, Benzo[C]-Cinnoline, 1, 10 Phenanthroline, And 4, 7 Phenanthroline

Ms. Anithaa V S, M. Sutha, and S.Vijayakumar, v.s_anithaa@ymail.com

141. Reactive islands, transition path sampling and defining quantum rare events.

Ms. Sarbani Patra and Dr. K. Srihari, sarbanip@iitk.ac.in

142. Continuum Modeling of Quantum Dot Formation in Si-GeHeteroepitaxial Growth

Mr. Gopal Dixit and Dr. Madhav Ranganathan, gkdixit@iitk.ac.in

143. Dynamical Recrossing at the transition state of Proflavine intercalation into DNA

Ms. Hridya V M and Dr. Arnab Mukherjee, hridya@students.iiserpune.ac.in

144. Solvation of Aromatics

Ms. Ashu Choudhary and Amalendu Chandra , cashu@iitk.ac.in

145. Ab-intio Calculations on Heterometallic {Ln-Ln’} Complexes for Quantum Information Processing

Mr. Rajeshkumar Thayalan and Prof. Gopalan Rajaraman, rajesh.mtrk@gmail.com

146. The Role of Mutations and Structural Flexibility in Protein Misfolding

Mr. Anupaul Baruah and Biswas, Parbati, abaruah@chemistry.du.ac.in

147. A Computational Study on the Propagation Kinetics of Atom Transfer Radical Polymerization of

Itaconimide and Methyl Methacrylate

Ms. Chetana Deoghare, R. N. Behera, Rashmi Chauhan, chetskm@gmail.com

148. An Efficient Stochastic Search Method For A+B ? C Type Reactions

Mr. Surajit Nandi, M. P. Waller and A. Anoop , surajit_n@chem.iitkgp.ernet.in

149. Membrane interaction of alpha-lactalbumin and its oleic-acid comples: Insights into the role of lipids and

oleic acid

Mr. Xavier Prasanna, Arunima Chaudhuri, Amitabha Chattopadhyay, Durba

Sengupta,xa.prasanna@ncl.res.in

150. Probing the mechanism of conventional and biased agonists binding to G-protein-coupled receptors

Dr. Rajesh Singh and Dr. Rajesh K. Murarka , rajesh@iiserb.ac.in

151. Multi-surface multi-mode molecular dynamical simulation of naphthalene and anthracene radical cations by

using nearly linear scalable Time Dependent Discrete Variable Representation (TDDVR) method

Mr. Basir Khan, Subhankar Sardar, Pranab Sarkar and Satrajit Adhikari, basir.khan@gmail.com

152. Intramolecular Relaxation of Flexible Dendrimers with Excluded Volume

Mr. Gobind Rai, Kumar, Amit, and Biswas, Parbati, gjrai@chemistry.du.ac.in

153. Structural behavior of room temperature ionic liquid in aqueous solution: an all-atom molecular dynamics simulation study

Mr. Anirban Sharma and Dr. Pradip Kr. Ghorai, anirban.chem20@gmail.com

154. Bichromatic control of dynamical tunneling: influence of the irregular Floquet states

Ms. Archana Shukla and Dr. K Srihari, archem@iitk.ac.in

155. Accurate Energetics, Hessian and Vibrational Spectra via Molecular Tailoring Approach: A Grafting

Procedure

Mr. Nityananda Sahu and Dr. Gadre Shridhar R, nsahu@iitk.ac.in

156. Thermodynamic and Kinetic Characterization of Transmembrane Helix Association

Ms. Aiswarya Pawar, Sneha Deshpande, Durba Sengupta, ab.pawar@ncl.res.in

157. DFT Study of (AunSim), (m+n: 2-6) Nanoalloy Clusters

Mr. Prabhat Ranjan, Ajay Kumar, Tanmoy Chakraborty prabhat23887@gmail.com

158. Theoretical Investigation of Electronic and Magnetic Structure of MnAs, MnSb and MnBi

Mr. Shekhar Hansda and Prof. Datta, Sambhu Nath, shekhar88@chem.iitb.ac.in

159. Metaphenylene Based NitroxideDiradicals: A Protocol to Calculate Intermolecular Coupling Constant in

One-Dimensional Chain

Ms. Tumpa Sadhukhan, Hansda, S.; Latif, I. A.;Datta, S. N., t.sadhukhan0212@gmail.com

160. Hyperpolarizability and Two-photon Absorption properties of trans-stilbene (TSB) derivatives

Mr. Varun Kundi and P.P. Thankachan, chemvarun@gmail.com

161. Nucleotide Dependent Conformational Changes and Allosteric Communications in AMP-Activated Protein Kinase

Mr. Navjeet Ahalawat and Murarka, R. K, navjeet@iiserb.ac.in

162. Molecular Dynamics Simulation of Lennard- Jones Fluids

Mr. Nichodemus Maria Arockiam and Sankaran.K.R, mnichodemus@yahoo.com

163. 2-Adamantylidene and Its Heavier Analogues: Hyperconjugation versus Lone Pair Stability and

Electrophilicity versus Nucleophilicity

Ms. Vallyanga Chalil Rojisha, Karikkeeriyil Nijesh, Susmita De,Pattiyil Parameswaran, rojishavc_pch10@nitc.ac.in

164. Range Separated Density Functionals: Computation of Orbital Energies

Dr. Rahul Kar and Manash Protim Borpuzari, rahul.kar.dib@gmail.com

165. Disputed Behavior of Mixed Osmolytes on Folding/Unfolding Equilibrium of Protein from Replica Exchange

Simulation Ms. Gargi Borgohain, b.gargi@iitg.ernet.in

166. An electrostatic approach towards understanding electrides

Mr. Anmol Kumar and Shridhar R. Gadre, anmol@iitk.ac.in

167. Computational Study of E•••N (E=Se/Te) Non-Bonded Interactions in Organochalcogen Compounds

Mr. Nisheal Michael Kaley and R. N. Behera, nishealk26@gmail.com

168. Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in

nitronylnitroxidediradicals

Mr. Arun Pal, Reta Mañeru, D.; Latif, I. A.; Moreira, I de P. R.; Illas, F.; Datta, S. N, akpal@chem.iitb.ac.in

169. Hidden coordination bonds between ligand and Nitrogen atom in L-N-N-L compounds: Experimental and

theoretical study

Mr. Sumit Sunil Chourasiya, Deepika Kathuria, P.V. Bharatam, sumit.chourasiya86@gmail.com

170. Deciphering the Origin of Cooperative Catalysis by Dirhodium Acetate and Chiral Spiro Phosphoric Acid in

an Asymmetric Amination Reaction

Mr. Hemanta Kisan and Prof.Raghavan B. Sunoj, hemantkisan@chem.iitb.ac.in

171. Mechanistic Insights into the Stereoselectivity of Excited State Reaction of EnoneCarboxamides

Ms. Sreenithya A and Prof. R. B. Sunoj, sreenithya@chem.iitb.ac.in

172. Structure Modeling and Ion Channel Activity of Viroporins

Mr. Siladitya Padhi, S. Ramakrishna, U. Deva Priyakumar , siladitya.padhi@research.iiit.ac.in

173. A Theoretical Study on the Substitution Reaction Network of Azines Dr. Anirban Panda, anirbanp@gmail.com

174. Free Energy Calculations on the Role of Steric Stabilization of Gold Nanoparticles

Mr. Siddharth Goyal and U Deva Priyakumar, siddharth.goyal@research.iiit.ac.in

175. Structure and dynamics of carbon chains and astrophysical implications

Ms. Arpita Ghosh and Susanta Mahapatra, arpitasoc12@gmail.com

176. Homology Modelling and ligand Docking of protein HMG-Co A reductase of Cholesterol biosynthetic pathway from Mouse and Human

Dr. Neelam Yadav, Dr. B. Singh, Mr. V. K. Singh, neelchem24@gmail.com

177. Electrostatics Insights for Aggregation of Small Linear Molecules: An ab initio study

Mr. Gurmeet Singh and Gadre Shridhar R, gurmeeta@iitk.ac.in

178. Role of surface ligand composition on the growth morphology of CdSe quantum dots capped by

trimethylphosphine oxide: A DFT Study

Mr. P Ganesan and L. Senthilkumar, ganesanp6@gmail.com

179. Mechanistic Investigation and Role of Additives in Palladium- Catalyzed Direct Alkynylation of sp2 C-H

Bond

Mr. Prafull Prakash and Prof. Sunoj, R. B., prafull@iitb.ac.in

180. Concentration effect on the hydrogen bond strength between small molecules at the oil/water interface:

Application to coarse-grained model development

Dr. Vivek Yadav, MacDermaid Chris, Fiorin Giacomo, Klein Michael, vivek.yadav@temple.edu

181. Quantum Dynamics of Reactions Between OH Radical and Open Shell atoms (C & S) by a Time Dependent

Wave Packet Propagation (TDWP) Approach

Mr. Sugata Goswami and Mahapatra, Susanta, sugata.chem@gmail.com

182. Mechanism of Intramolecular Heck Reaction by Density Functional Theory

Mr. Davuluri Rao and Anakuthil, A., yogi373@chem.iitkgp.ernet.in

183. Chemical Bonding in Ligand Stabilized Diberyllium and Dizinc Complexes

Mr. Nijsh karikkeeriyil, Damodaran Athira, Susmita De, Pattiyil Parameswaran, nijesharur@gmail.com

184. Reversal in Polarity due to Strong Non-Covalent Interaction between NO2/C5H12N

Mr. Nishant Verma and Naseem Ahmed, nishant.sailove@gmail.com

185. Blue- and Red-Shift of X- Z stretch in X-Z---Y Complexes constitutes a continuum

Mr. Jyothish Joy and E D Jemmis, joyjyothish@iisertvm.ac.in

186. Biocompatible peptides and peptidomimetic compounds for enhancing drug delivery

Dr.(Mrs.) Antara Banerjee and Dr. Arpita Yadav, antaraemails@gmail.com

187. Superhalogens as Building Blocks of Halogen-free Electrolytes in Li-ion Batteries

Dr. Santanab Giri, S. Behera and P. Jena, santanab.giri@gmail.com

188. Thermodynamics of Na+ Cl- ion - pair association in acetonitrile - dimethyl sulfoxide mixtures

Ms. Ujwala Patil and Prof. B.L. Tembe, ujwalanpatil@gmail.com

189. Effect of Temperature and NaCl salt on Caffeine Aggregation: A Molecular Dynamics Simulation Study

Ms. Bhanita Sharma and Sandip Paul, bhanita@iitg.ernet.in

190. Fast and Reliable Protein-Carbohydrate Binding Free Energies - Thermodynamic Integration on GPUs

Dr. Sushil Mishra, Calabró G., Michel J., Loeffler H., Koca J., sushil@chemi.muni.cz

191. A microscopic view of ion solvation in aqueous and non-aqueous electrolyte solutions from molecular

dynamics simulations

Dr. Parveen Kumar, Mridula Dixit Bharadwaj and S. Yashonath, kparveen79@gmail.com

192. Role of Meta-oxo Complexes in C-H Bond Activation Reactions: A Computational Investigation

Mr. Azaj Ansari and Prof. Rajaraman, Gopalan, ajaz.alam2@gmail.com

193. Molecular Mechanisms of Mutation and Cancer: A Quantum Chemical Perspective Dr. Pradeep Shukla, pkshukla@ymail.com

194. Origin of the kinetic barriers in the folding of alpha1-antitrypsin to its alternative native conformations

Mr. HemanthGiri Rao V V and Shachi Gosavi, hemanthg@ncbs.res.in

195. Direct role of biological water in conformational fluctuations of protein

Mr. Ritaban Halder and Dr.Biman Jana, ritaban1988@gmail.com

196. Molecular dynamics simulation of Na+ - Cl- ion-pair in water-methanol mixtures in supercritical conditions

Ms. Sonanki Keshri and Dr. B.L.Tembe, mona.keshri07@gmail.com

197. Melting transition of bulk ice using thermodynamic integration method

Mr. Prosun Halder and Dr. Jayant K Singh, halderp@iitk.ac.in

198. QSPR study of mesoionicIndazolonedervatives invoking DFT-based descriptors

Mrs. Srujana Venigalla and Tanmoy Chakraborty, srujana.venigalla@gmail.com

199. Unusual eigenvalue spectrum and relaxation in the Lévy–Ornstein-Uhlenbeck process

Dr. Deepika Janakiraman and Prof. K. L. Sebastian, dvchem@gmail.com

200. Extensive Study of the Selective Mechanism of the Acid Dependent Electrocatalytic CO2 Reduction by Mn-

complexes

Mr. Kuber Rawat and Biswarup Pathak, krawat@iiti.ac.in

20th

Decmber ISSER Pune

201. Adsoprtion of Nucleobases on Silicon Doped Graphene

Mr. Mudedla Sathishkumar and Subramanian Venkatesan, sathishk238@gmail.com

202. Phenacene Analogues of Linear Polyacenes as Excellent Systems for HOMO and LUMO Energy Level

Modulation in Photovoltaic Applications

Ms. Rakhi Ramachandran and Cherumuttathu H. Suresh, rakhir@niist.res.in

203. Stabilizing hexacoordinatethiiranes-a new class of molecules

Ms. Priyakumari CP and Jemmis, E. D., Ms. Priyakumari CP

204. Stabilizing B10 unit in ß-rhombohedral boron as molecular entity

Mr. Naiwrit Karmodak and Jemmis, E. D., knaiwrit@gmail.com

205. Epoxidation of Benzyne and Metallabenzyne: A Theoretical Study on the Structure, Bonding and Reaction

Mechanism

Ms. Chakkittakandiyil Anusha, Susmita De, Pattiyil Parameswaran, anusugath@gmail.com

206. The time dependent wave packet approach in hyperspherical coordinates on the lowest adiabatic singlet

surface (1^1A') for D^+ + H_2 reaction

Mr. Sandip Ghosh, Mr. Tapas Sahoo, Prof. Satrajit Adhikari, Dr. Rahul Sharma, Prof. A. J. C. Varandas pcsg4@iacs.res.in

207. Designing of Molecular Switch through Tautomerism: A Density Functional Study

Ms. Reshma Raskar, Shinde, R. B. and *Pingale, S. S., reshmaraskar_100@yahoo.com

208. DFT Study on Effect of Intramolecular C-H…p Interaction on 1H-NMR spectrum of N-allylBenzo(a)

carbazole: Structure and Energetics

Mrs. Yogita Deshpande, Jadhav R. S., Naykode M. S., Lokhande P. D. and Pingale S. S., yogitagangele@gmail.com

209. UV-Visible Spectroscopic Analysis of 2-hydroxy-1,4-napthaquinone (lawsone) with Density Functional

Theory

Dr. Subhash Pingale, Khadtare, S. S., Ware, A. P., Salunke-Gawali, S., Jadakar, S. R. and Pathan, H. M., sspingale@chem.unipune.ac.in

210. Solvation structure and dynamical studies of alkali halide ion pairs in polar mixtures

Mr. Asrar Ahmed Siddique and Bhalachandra L. Tembe, asrar22@gmail.com

211. Can Intramolecular Ring Position Alters Its Aromaticity: A Density Functional Study

Mr. Anil Nagane, Pisal, S. A., Pingale, S. S., avnagane@gmail.com

212. Evolution of methane from a Ruthenium Pincer Complex - An Experimental and Theoretical Investigation

Ms. Shyama R, Rahul Kumar, E. D. Jemmis, B. R. Jagirdar, shyama@iisertvm.ac.in

213. Helium isotope separation through defect mediated graphenenanopore

Ms. Lalitha Murugan, L. Senthilkumar, S.K. Bhatia , lalimurugan.phy@gmail.com

214. Computational Methodologies: Design of Materials for Energy and Environment

Dr.(Mrs.) Soujanyayarasi, Srikanth Malladi, G. Narahari Sastry, yarasi@iict.res.in

215. Electronic Structure and UV-Visible spectroscopic study of Polyace tylene Oligomers with DFT

Ms. Pallavi Rathod and Pingale S. S., pallavivrathod@gmail.com

216. Enhanced Ordering of Coarse Grained Water around non-polar Solute: A Molecular Dynamics Study

Mr. shashank Pant and Pradeep K Ghorai, shashankpant.lko@gmail.com

217. Investigation of reaction cross sections and reaction rate coefficients for atom-diatom collisions at low temperatures.

Mr. Ranga Santosh and Dr. Subhas Ghosal, santhoshchemistry528@gmail.com

218. Anomalous Aqueous Hydration Dynamics of Insulin Monomer

Mr. Kushal Bagchi and Susmita Roy, kushal_bagchi@yahoo.co.in

219. TD-DFT Analysis of UV-Visible Spectral Features of a Chemosensor 2-(2’-aminomethyl)-3-chloro-1,4-

naphthoquinone

Ms. Anuja Ware, Patil, A. S., Salunke-Gawali S. and Pingale, S. S., ware.anuja.p@gmail.com

220. Membranes as gas and isotope filters

Mr. Sravanakumar D and K L Sebastian, sravanperumalla@gmail.com

221. Theoretical studies on the encapsulation of carbon rings into carbon nanotubes

Mr. Mahroof Kalathingal and Dr. R. S. Swathi, mahroofkalathingal@iisertvm.ac.in

222. Photocatalytic activity of Graphitic Carbon Nitride: A Density Functional Investigation

Dr. Kancharlapalli Srinivasu, Brindaban Modak, Swapan K. Ghosh, ksvasu@barc.gov.in

223. Effect of Urea on Structure and Dynamics of Aqueous Urea Solution: A Molecular Dynamics Simulation

Study

Mr. Dibyendu Bandyopadhyay and Niharendu Choudhury, dib06@rediffmail.com

224. Molecular origin of Protein induced DNA kink

Mr. Reman Singh and D.S Wilbee, reman53@gmail.com

225. An Attempt Towards Developing A Generalised Equation for Studying The Many-body Effect on Non-

additivity: A Case study of Hydrogen Bonded Clusters

Dr. Soumen Saha, M. Ram Vivek and G. Narahari Sastry, mr.s.saha@gmail.com

226. Effect of oxygen intercalation on the spin moments at the interface of graphone and Ni(111) surface

Ms. Niharika Joshi, C. Gaurav and Prasenjit Ghosh, niharika.joshi@students.iiserpune.ac.in

227. A QTAIM perspective of the Concurrent Binding of H2 Bonds in [NiFe] Hydrogenase

Mrs. Angeline Swaminathan and Ponnambalam Venuvanalingam, angeline.vedha@gmail.com

228. Structural and Thermodynamic Aspects of RNA Unfolding by Urea

Mr. Gorle Suresh, M. David Raju and U Deva Priyakumar , suresh.gorle@research.iiit.ac.in

229. Ab initio study of o-nitro toluene photo-tautomerization: Exploration of singlet and triplet pathways

Mr. Mahesh Gudem and Dr. Hazra, Anirban, gmahesh@students.iiserpune.ac.in

230. Aqueous Lithium Chloride Solutions: Tetrahedral Order, Entropy and Transport Properties

Mr. Saurav Prasad and Prof. Chakravarty, Charusita , saurav7188@gmail.com

231. Hydration and Dewetting of Graphene Plates in Course -grained Water-like Solvents: A Molecular Dynamics

Simulation Study

Mr. Sanoj Raj and Dr. Niharendu Choudhury, mrsanoj@yahoo.in

232. Luminescent Re(I) Terpyridine Complexes for OLEDs : What does DFT/TD-DFT Probe Reveal?

Mr. Gunasekaran Velmurugan and P. Venuvanalingam, gvelmurugan@bdu.ac.in

233. Effect of water models on the secondary structure order metrics and hydration shell behaviour for Trp-cage

mini-protein

Ms. Madhulika Gupta, Nayar, Divya and Chakravarty, Charusita , gmadhulika1909@gmail.com

234. Structure and Dynamics of Malonic acid crystals

Dr. SathyaSai Ramakrishna Raj Perumal and Subramanian, Yashonath, sathyasrrperumal@gmail.com

235. Nonadiabatic dynamics at surface molecule interface

Mr. Avdhoot Datar and Dr. Hazra, Anirban, adatar@students.iiserpune.ac.in

236. The effect of phonon modes and electron-hole pair couplings on molecule-surface scattering processes

Mr. Souvik Mandal, Sahoo, Tapas. Ghosh, Sandip. and Adhikari, Satrajit , pcsm3@iacs.res.in

237. Solvation and the Free Energy Landscape of Alanine Oligopeptides in Different Water Models

Ms. Divya Nayar and Chakravarty, Charusita , divya.alchemist@gmail.com

238. Breaking of a bond: when is it statistical?

Mr. Pankaj Yadav and Dr. K. Srihari, panchem@iitk.ac.in

239. Triplet Correlation Functions in Liquid Water

Mr. Debdas Dhabal, Murari Singh, Kjartan Thor Wikfeldt, Charusita Chakravarty, debiit09@gmail.com

240. The role of structure and entropy in determining differences in dynamics for glass formers with different

interaction potentials

Ms. Atreyee Banerjee, Sengupta Shiladitya, Sastry Srikanth, Bhattacharyya Sarika Maitra, aa.banerjee@ncl.res.in

241. Unraveling the success and failure of mode coupling theory in the light of entropy

Mr. Manoj Nandi, BanerjeeAtreyee, Sengupta Shiladitya, Sastry Srikanth, Bhattacharyya Sarika Maitra, mm.nandi@ncl.res.in

242. Relationship between structure, entropy, mobility and chain length for short to moderate chain alkanes

Mr. Gourav Shrivastav and Charusita Chakravarty, gourav.shri7@chemistry.iitd.ac.in

243. Exploring oxidative redding of proteins from GFP family: A gateway step approach

Mr. Atanu Acharya, Anatoly B. Kolomeisky, Anna I. Krylov, atanuach@usc.edu

244. Designing Temperature-Independent Solvation Environments for Nanoparticle Assembly

Mr. Hari Yadav, Gourav Shrivastav, Manish Agarwal, Charusita Chakravarty, hariyadav.iitd@gmail.com

245. An explorative study of the reaction paths and quantum mechanical tunneling in conjugated systems

involving proton transfer

Mr. Shashank Rao, Prashant U. Manohar, G. Sundar, shashank@sscu.iisc.ernet.in

246. Novel Chemistry for the Selective Oxidation of Benzyl Alcohol by Graphene Oxide and N-doped Graphene

Mr. Vijayasundar J and V. Subramanian, vijayscien@gmail.com

247. Role of Alkaline Earth Metal Ions in Hydrogen Storage Applications: A DFT Study

Mr. Gopalsamy K and V. Subramanian, vsmgopal@gmail.com

248. Mechanism of Fluorescence Quenching in the Fluorophenylacetylene-Methylamine Complex

Ms. Meghna Manae, Gudem, M; Hazra, A and Patwari, G. N., meghna.manae@students.iiserpune.ac.in

249. Ionization and Excitation energies using Unitary Group Adapted Multi-reference Coupled Cluster Theories

Ms. Sangita Sen, Avijit Shee and Debashis Mukherjee , sangita.iacs@gmail.com

250. A Molecular-level Understanding of the K+-ion Transport Mechanism through Potassium Ion Channel: An

ONIOM Study

Mrs. Hanna Thamleena, Pattiyil Parameswaran and Susmita De, hannathamleena@gmail.com

251. Surface Reduction in Monoclinic BiVO4: Combined Theoretical and Expe rimental EELS Study

Mr. Piyush Agrawal, Rossell, Marta D., Borgshulte, Andreas, Hébert, Cécile, Passerone, Daniele and Erni, Rolf piyushjhunjhanuwala@gmail.com

252. Linewidths and line shapes in the vicinity of grapheme

Ms. Pallavi Bhattacharyya and K. L. Sebastian, pallavi@ipc.iisc.ernet.in

253. Use of Density Functional Reactivity Theory in Modeling the Interaction of Nucleobases with Drugs,

protecting agents and SWCNTs Dr. Ram Roy, rkroy2@rediffmail.com

254. Spontaneous Association of the Amyloid-ß and the aSynuclein Proteins in Fully Aqueous Environment: Insights with Atomistic Simulations

Ms. Jaya Jose and Neelanjana Sengupta, jc.jose@ncl.res.in

255. Hydrogen Atom Chemisorbed Gold Clusters as Highly Active Catalysts for Oxygen Activation and CO

Oxidation

Mr. Manzoor Dar and Sourav Pal, manndar22@gmail.com

256. The decompositon of ester donor in the Ziegler Natta catalyst

Mr. Jugal Kumawat, Kumar Vanka and Virendra Kumar Gupta, jk.kumawat@ncl.res.in

257. Singlet triplet and low lying excitations in polyacenes – a spin flip study

Mr. Collins Ibeji and Debashree Ghosh, ic.ugo@ncl.res.in

258. Scalability and Topology Transferability of Coarse-Grained Iterative Boltzmann Inversion Potentials

Mr. Chandan Choudhury, Carbone P. and Roy S., ck.choudhury@ncl.res.in

259. Self Assembly of Phospholipids on Model Supports

Mr. Anil Mhashal and Sudip Roy, ar.mhashal@ncl.res.in

260. Stability of Right and Left Handed Helices of Enantiomeric Amino Acids Using QM Calculation and

Different Classical Force-Fields: A Force-Field Validation Study

Mr. Santu Biswas, Sudip Roy, Sujit Sarkar and Prithvi Raj Pandey, santu.biswas85@gmail.com

261. Exploring the Potential of Phosphoric acid doped Heterocyclic Compounds as a Membrane Material for

Proton Transport in Fuel Cell

Ms. Swagata Pahari and Sudip Roy, s.pahari@ncl.res.in

262. Expanding the Frontiers of Frustrated Lewis Pairs into Late Transition Metal Complexes - A Computational

Investigation of Palladium Based Catalysts for Small Molecule Activation.

Mrs. Amrit Pal and Kumar Vanka, paulamrita04@gmail.com

263. QM/EFP Study of GFP like Fluorophore in a G-quadruplex Containing RNA Environment

Mr. Samik Bose and Dr Debashree Ghosh, s.bose@ncl.res.in

264. Solving the problem of negative numbers in stochastic simulations using the concept of noise

Mr. Shantanu Kadam and Kumar Vanka, shantanurk123@gmail.com

265. New insights into small molecule activation by acyclic silylene complexes: A computational investigation

Ms. Nishamol Kuriakose and Kumar Vanka, n.kuriakose@ncl.res.in

266. Donor Decomposition by Lewis Acids in Ziegler-Natta Catalyst Systems: A Computational Investigation

Mr. Jugal Kumawat, Kumar Vanka and Virendra Kumar Gupta, jk.kumawat@ncl.res.in

267. Arsenic removal from water using Magnetite and reduced graphene oxide-Molecular dynamics study

Dr. Sumantra Bhattacharya and K. S. Kim, sumantra@unist.ac.kr

268. Behavior of Aβ1-42 on the Surface of a Single -Walled Carbon Nanotube : Insights from Molecular Dynamics

Simulation Mr. Asis Jana and Neelanjana Sengupta, ak.jana@ncl.res.in

269. Intracluster and Aqueous Phase Proton Transfer From Water to an Anion

Mr. Sohag Biswas and Dr. Bhabani S. Mallik, sohagb00@gmail.com

270. Minor perturbations in inter-domain associations may trigger onset of pathogenic transformations in PrPC:

insights from atomistic simulations Ms. Sneha Menon and Neelanjana Sengupta, sneha.menon15@gmail.com

271. A theoretical study on thermal denitrogenation of 1-pyrazoline

Ms. Renuka Pradhan and Lourderaj, Upakarasamy, renuka.p@niser.ac.in

272. Effect of Cation Asymmetry on the Aggregation in Aqueous 1Alkyl,3-decylimidazolium Bromide Solutions: Molecular Dynamics Studies

Mr. Sourav Palchowdhury and B .L. Bhargava , souravpc@gmail.com

273. Residence time of water around DNA: The governing factors

Mr. Debasis Saha and Dr. Arnab Mukherjee , debasis.saha@students.iiserpune.ac.in

274. Diabatic Hamiltonian matrix for the three lowest singlet states of H3+

Mr. Saikat Mukherjee and Satrajit Adhikari, pcsm2@iacs.res.in

275. Design of new Two-Dimensional Dirac Materials based on Sulflower and its Derivatives

Mr. N Naga Venkateswara Rao, Ravva Mahesh Kumar and Venkatesan Subramanian, nulakani@gmail.com

276. Experimental and Computational approach to the study of intermolecular interactions in the binary

mixtures of 2-methylaniline with isomeric butanols at T= (303.15 to 318.15) K under atmospheric pressure

Mr. Sekhar Chandra and A.Venkatesulu, sekharchandra6@gmail.com

277. Barrierless reactions in solution: An analytically solvable model Richa Pandey, richaapandey09@gmail.com

278. Search Strategy for a Random Process: Lèvy or Brown? Rohit Jain and Sebastian, K. L., rohit@ipc.iisc.ernet.in

279. Structure of Nanorod Assembly in The Gyroid Phase of Diblock Copolymer Souvik Chakraborty and Sudip Roy, s.chakraborty@ncl.res.in

280. Relativistic extended coupled cluster method for magnetic hyperfine structure constant

Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval and Sourav Pal. sk.sasmal@ncl.res.in

281. C-I bond dissociation on small to medium sized aluminium nanoclusters :A novel catalyst for cross coupling

reaction Turbasu Sengupta, Susanta Das and Sourav Pal. ts.sengupta@ncl.res.in

282. Gaussian Wave Packet propagation Approach To Calculate Finite Temperature Vibronic Spectra Ch.Sridhar Reddy, M.Durga Prasad

283. Effect of Constraints on the barrier to proton transfer reactions B. Saritha and M. Durga Prasad

284. Mapping the uncharted road to polyborazylene formation in Transition Metal Catalyzed Ammonia-Borane

Dehydrogenation Sourav Bhunya, Paul M. Zimmerman and Ankan Paul. sourav.bhunya@gmail.com

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3