Mr. Anil Rajpurohit, A. Justin Adaikala Baskar,

21 Pages·2014·0.37 MB·English

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, [email protected]

2. DFT and TD-DFT Investigation of the Structure and Orientation of Iodine on different aromatic compounds
Mr. Anil Rajpurohit, A. Justin Adaikala Baskar, [email protected]

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,[email protected]

4. Depiction of various acceptors connected pyrene derivatives: A DFT and TDDFT approaches
Mr. Panneer Murugesan and A. Kathiravan, [email protected]
5. Spectral signatures and structural motifs in isolated Serotonin: a computational study
\Mr. Santosh Srivastav and Vipin Bahadur Singh, [email protected]

6. In-Silico Drug Design for Carbonic Anhydrases Protein Enzymes.
Dr. Ramachandran Gnanasekaran, Jindrich Fanfrlík, Martin Lepšík, Pavel Majer, Vaclav Veverka and Pavel Hobza,
[email protected]

7. Spinodal decomposition, nucleation, pattern formation and non-ideality of complex liquids
Mrs. Sarmistha Sarkar, [email protected]

8. Controlling Turing target pattern by substrate injection in a reaction- diffusion system
Ms. Shyamolina Ghosh and Debshankar Roy, [email protected]

9. Non-uniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory
Dr. Sapana Shedge and Prof. Tomasz A. Wesolowski, [email protected]

10. Unraveling the Reaction Mechanism, Enantio and Diastereoselectivities of Selenium Ylide Promoted
Epoxidation
Mr. Gopal Sabapathi, Madhavan Jaccob and Ponnambalam Venuvanalingam*, [email protected]

11. Pentacene-Fullerene Bulkheterojunction Solar Cell: A Computational Study
Dr. Anup Pramanik, Sunandan Sarkar, Sougata Pal and Pranab Sarkar, [email protected]

12. Band gap engineering of graphene-CdTe quantum dot hybrid nanostructures
Mr. Biplab Rajbanshi, Sunandan Sarkar and Pranab Sarkar, [email protected]

13. Adsorption of RGD Tripeptide on Anatase (001) Surface: A First Principle Study
Ms. Sowmiya M and K. SENTHILKUMAR, [email protected]
14. Entropic memory erasure: A study of statistics of work-done and free energy change
Mrs. Moupriya Das, [email protected]

15. Homochirality as a chemical analogue of memory erasure
Mr. Debojyoti Das, M. Das and D. S. Ray, [email protected]

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., [email protected]

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, [email protected]

18. Revisited Landau Zener Problem by Transfer Matrix Method.
Mr. Diwaker, [email protected]

19. Detail analysis of methylation on silicon surface: a density functional approach
Mr. Tanay Debnath and Dr. Abhijit kr. Das, [email protected]

20. Importance of On-site Coulomb Interaction on Adsorption Energy of Benzene on Platinum (111)
Mrs. Ayishabi P K, Lakshmikanth, K. G., Raghu,Chatanathodi. [email protected]

21. Memory of a single voltage-gated potassium ion channel : a stochastic thermodynamic analysis
Dr. Kinshuk Banerjee, [email protected]

22. On Extracting Subfemtosecond data from Femtosecond Quantum Dynamics calculations: The Methane
Cation
Dr. Tanmoy Mondal and Varandas, A. J. C., [email protected]

23. Computer predictions of polymer properties using Quantitative Structure Activity Relationships
Dr. Priya Parandekar, Browning, A.R.; Prakash, O., [email protected]

24. Excited state dynamics of crotonaldehyde: A comparative study with acrolein
Mr. Satyam Ravi and K. R. Shamasundar, [email protected]

25. Rupture Dynamics in Model Polymer Systems
Mr. Rupam Borah and Dr. PALLAVI DEBNATH, [email protected]

26. Mechanisms for Unusually Fast Reductive Elimination by Gold Complexes
Mr. Nijamudheen A. and Dr. Ayan Datta, [email protected]

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, [email protected]

28. Structural and mechanistic insights in to the pyridine 1-oxide derivatives as PCAF BRD inhibitors
Mr. SuryanarayananVenkatesan and Sanjeev Kumar Singh, [email protected]
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, [email protected]

30. Quantum Dynamical Studies of Surface-catalysed H Atom Recombination
Dr. Kousik Giri, Irving, Benjamin J., Meijer, Anthony J. H. M., [email protected]

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,
[email protected]

32. Exact Quantum Mechanical and Quasiclassical Trajectory Studies of Ne + HeH+ ? He + NeH+ Reaction
Mr. Debasish Koner and Aditya N. Panda, [email protected]

33. Exploring the Catalytic Potential of DNA/x-DNA Base-Gold Nanocluster Complex
Ms. Sandhya Rai, Singh, Harjinder and Priyakumar, Deva U., [email protected]

34. Theoretical Investigation on Atmospheric Chemistry of CHF2CF2OCH2CF3: Reaction with OH Radicals,
Lifetime and Global Warming Potentials
Ms. Makroni Lily and Asit K. Chandra, [email protected]

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, [email protected]

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, [email protected]

37. Computational Studies on 1-Aminoazadiboridine Derivatives as Novel High Energetic Material
Mr. Satyendra Gupta and Singh, Hari Ji, [email protected]

38. Criticality of Surface Topology for the Development of an Efficient Electronic Material: a Computational
Approach
Ms. Swastika Banerjee and Swapan K. Pati, [email protected]

39. A DFT study of Ni(111) catalyzed Carbon Dioxide hydration via Carbonic Anhydrase Mechanism
Ms. ManjuVerma and Parag Arvind Deshpande, [email protected]

40. Microscopic Mechanism of H2 oxidation by Fe-Complex
Ms. SrilathaArra and Mukul Kabir, [email protected]

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,
[email protected]
42. Can CH...pi Interactions be Used to Design Single Chain Magnets?
Mr. Mukesh Singh and Prof. Rajaraman, Gopalan, [email protected]

43. (Mo, N) Doping for Enhanced Photoelectrochemical Water Splitting of SrTiO3
Mr. Brindaban Modak, Srinivasu, K. and Ghosh S. K., [email protected]

44. Cation-p Interactions and Rattling Motion through Carbon Networks: GraphenevsGraphynes
Mr. S. Chandra shekar and R S Swathi, [email protected]

45. Understanding of Color Polymorphs and their Crystal Packing
Mr. Saied Md Pratik and Dr. Ayan Datta, [email protected]

46. Atomistic Modeling and Simulation of Fast Sodium Ion Conductors: Na2M2TeO6 (M=Ni, Zn, Co, Mg)
Mr. Kartik Sau and P. Padma Kumar, [email protected]

47. Concentration Dependence of the Structure and Dynamics of Aqueous Solution of Uranyl Ions
Mr. Manish Chopra and Choudhury, Niharendu, [email protected]

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, [email protected]

49. Quantum Dynamics Study of Proton Collision with CS+ Using Time Dependent Wave Packet Method
Ms. Rajwant Kaur and T. J. Dhilip Kumar, [email protected]

50. Catalytic Activity of Pt Doped Subnanometer Sized Gold Cluster
Mr. Krishnakanta Mondal, Mondal, K.; Banerjee, A.; Fortunelli, A. and Ghanty, T. K.,
[email protected]

51. Mathematical and computational modeling of neuronal differentiation regulation by Hes1 protein
Dr. Sandip Kar, Sengupta, Dola and Yadav, Vijay Kumar, [email protected]

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, [email protected]

53. Quantifying molecular noise accurately for a biochemical network: A comparative study between
Phenomenological and Mechanistic model
Ms. Dola Sengupta and Sandip Kar, [email protected]

54. Modelling and computer simulation study on LiM2(PO4)3
Mr. Krishnanjan Pramanik and Padma Kumar P, [email protected]

55. Ultrafast Vibrational Spectroscopy of NaBrSolution:Anab-initio Study
Mr. Deepak Ojha and Dr Amalendu Chandra, [email protected]
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, [email protected]

57. A DFT Study on the Interaction of PMMA polymer Chains with ZnS Nanoparticle
Mr. Sadanandam Namsani Nisanth N. Nair and Jayant K. Singh, [email protected]

58. A molecular simulation study of adsorption of heavy metal ions using carbon nanotubes from aqueous media
Ms. Anitha Kommu, Sadanandam N and Jayant K Singh, [email protected]

59. Structures and Stabilities of C7H2 Isomers: Quantum Chemical Study
Mr. Tanmay Netke, Palash Dhir, Venkatesan S. Thimmakondu, [email protected]

60. Structural and Thermodynamic Properties of FBP ¾-M29 SSB- DNA Complex: A Simulation Study
Mr. Kaushik Chakraborty, [email protected]

61. Conformational Fluctuations of Aß42 Peptide Monomer and its Interaction with Surrounding Solvent
Mr. Prabir Khatua, Jaya C. Jose, Neelanjana Sengupta, [email protected]

62. Tunneling Assists the 1,2-H shift in N-heterocyclic Carbenes
Ms. Sharmistha Karmakar and Ayan Datta, [email protected]

63. Structures and Energetics of C9H2 Isomers: An Ab Initio Study
Mr. Aditya Pandey, Garima Yadav, Tanmay G. Netke, Saurabh Deshpande, Venkatesan S. Thimmakondu,
[email protected]

64. A Stochastic Chemical Dynamic Approach to Correlate Autoimmunity and Optimal Vitamin-D Range
Ms. Susmita Roy, Shrinivas, K. and Bagchi, B., [email protected]

65. Ab initio study of energy barriers of proton transport in imidazole
Dr. Milan Kumar and Arun Venkatnathan, [email protected]

66. Theory for local electrochemical activity of 3D Weierstrass-Mandelbrot finite fractal electrode
Ms. Shweta Dhillon and Prof. Rama Kant, [email protected]

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, [email protected]

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*, [email protected]

69. DFT Probe on the Structure and Bonding in High Valent Palladium Catalysts
Mr. R Arulkumar, R. Jagadeesan and P. Venuvanalingam*, [email protected]
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, [email protected]

71. Ion assisted structural collapse of a single stranded DNA: a molecular dynamics approach
Mr. Soumadwip Ghosh and Rajarshi Chakrabarti, [email protected]

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, [email protected]
73. Massively Parallel QM/Polarized-MM CPMD-GULP Interface for Multiscale Molecular Dynamics of Solids
and Interfaces
Mr. Sudhir Sahoo and Nisanth N. Nair, [email protected]

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, [email protected]

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, [email protected]

77. Interference effect in quantum transport
Mr. Rajesh Dutta and Bagchi Biman, [email protected]

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, [email protected]

79. Quantum dynamics on S(1D) + H2 reaction: effect of orientation and rotation
Mr. Diptesh Dey and Ashwani K. Tiwari, [email protected]

80. Single chain dynamics in presence of internal friction and hydrodynamic interaction
Ms. Nairhita Samanta and Chakrabarti, Rajarshi, [email protected]

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, [email protected]

82. Interaction of Meditope -Monoclonal antibody in Cancer treatment
Dr. Abhay Krishna and Dr.Yadav, Arpita, [email protected]

83. Binding of Th(IV) & Cm(III) with Transferrin protein: A DFT study
Mr. Lokpati Mishra, Mahesh Sundararajan, D.D.Rao, [email protected]

84. Quantum wavepacket dynamics of N (4S) + NO (X 2?) reaction: Reaction cross section and Thermal rate
constant
Mr. Manivannan V and R Padmanaban, [email protected]
85. Quantum equivalence of a driven triple-well Van der Pol oscillator: A QTM study
Mr. Debdutta Chakraborty and Prof. Pratim kumar Chattaraj, [email protected]

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, [email protected]

87. Calculation of non-linear optical properties within EOM-CCSD formalism: Theory and examples
Dr. Kaushik Nanda and Anna I. Krylov, [email protected]

88. Surface temperature effect on water dissociation on nickel surfaces
Mr. H Seenivasan and Ashwani K. Tiwari, [email protected]

89. Anisotropic Nanostructure of NiCo2O4 and Their Characterization
Dr. Poulomi Roy and Divya, Shalini, [email protected]

90. Diffusion on a rugged energy landscape with spatial correlation
Mr. Saikat Banerjee, Banerjee, Saikat.; Biswas, Rajib.; Seki, Kazuhiko.; and Bagchi, Biman,
[email protected]

91. Electroluminescence in molecular junctions
Mr. Himangshu Goswami and Upendra Harbola, [email protected]

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, [email protected]

93. Molecular modeling to-words potential anti-cancer drug using osmium and ruthenium metal carbonyl
clusters
Dr. Arijit Bag and Pradip Kumar Ghorai, [email protected]

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, [email protected]

95. Urea and Guanidinium Chloride Induced Protein Unfolding -Difference in their Mechanism
Mr. Sridip Parui and Biman Jana, [email protected]

96. Ethanol Induced Structural Changes of Chymotrypsin Inhibitor 2: Effect of Temperature
Mr. Dayanidhi Mohanta and Dr. Madhurima Jana, [email protected]

97. Turning a non-magnet into a magnet: A theoretical perspective
Mr. Tamal Goswami and Anirban Misra, [email protected]

98. Dynamics of Generalized Gaussian Polymeric Structures in Random Layered Flows
Mrs. Divya Ghai and Kant, Rama, [email protected]
99. Dynamic Heterogeneity and Multi-point Correlations in Amide Deep Eutectics
Mr. Suman Das and Mr. Biswas, Ranjit, [email protected]
100. Refining Classical Force Fields for Room Temperature Ionic Liquids: Theory and Applications
Mr. Anirban Mondal and Sundaram Balasubramanian, [email protected]

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, [email protected]

102. Planar tetra coordinate and Hypervalent Carbon in Metathesis reaction- a DFT study.
Ms. Remya P R and C.H. Suresh, [email protected]

103. Determination of Reaction Coordinate of Conformational Fluctuation using Transition Path Sampling
Mr. Sanjib Paul and Srabani Taraphder, [email protected]

104. Intersystem Crossing Dynamics in the O(3P) + SiH4 reaction
Mr. Subhendu Ghosh, Akshay K Rauta, Biswajit Maiti, [email protected]

105. Effect of intersystem crossing on the excited state photodissociation dynamics
Dr. Biswajit Maiti and A. K. Rauta, [email protected]

106.Quantum Chemical and Molecular Dynamics studies of G-quadruplex DNA with the Natural drugs
Ms. Ramachandran Radhika and Dr. R. Shankar, [email protected]

107 .Computational Studies of Pandemic 1918 and 2009 H1N1 Hemagglutinins Bound to Avian and Human
Receptor Analogs
Mr. Kannan S and Dr. P. KOLANDAIVEL, [email protected]

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, [email protected]

109. Exploring Molecular Insights of Aggregation of Hydrotrope Sodium CumeneSulfonate in Aqueous Solution:
A Molecular Dynamics Simulation Study
Mr. Shubhadip Das and Sandip Paul, [email protected]

110. Control on heat conductance through linear and nonlinear quantum system
Mr. Snehasish Rana and Gautam Gangopadhyay, [email protected]

111. A theoretical study on interactions between Odanacatib inhibitor and Cathepsin K
Ms. Pitchumani Violet Mary C and S. Vijayakumar, [email protected]
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, [email protected]
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, [email protected]

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, [email protected]

115. Fluorescent Triazole Adenine Analogues: Watson-Crick Base Paring and Photophysical Properties
Mr. Shubhajit Das, Samanta, Pralok K.; Pati, Swapan K., [email protected]

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
[email protected]

117. Generation of Neural Network Potential for Na13 Clusters with Kalman Filter Based Optimization
Mr. Ahsan Rizvi, Mr Chirki, Siva, Dr Bulusu, Satya S, [email protected]

118. Global minimum structures of nucleobase clusters using force field models and density functional theory
Mr. Siva Chiriki, anuradha, Dr.Bulusu Satya S, [email protected]

119. Characterized the perspective nature of the intra molecular homo dihalogen, hetero dihalogen and halogen
bonds.
Mr. Baskaran p., Dr.P.Deepa, Dr. Kolandaivel, [email protected]

120. Effect of surface reconstruction on Si-Geheteroepitaxy
Ms. Paramita Ghosh and Dr. Ranganathan, Madhav, [email protected]

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, [email protected]

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, [email protected]

123. Confined Multilayer Solvent Electrostatics and Its Application to Study Encapsidation Process in a Model
System
Mr. Rakesh Srivastava and Dr. Bandyopadhyay, Pradipta, [email protected]

124. Mechanism of Ruthenium Catalyzed Regio- and Stereoselective Addition of Phenylethyene to Pyrazoles
Mr. Subhajit Mandal and Dr. Anoop, Anakuthil, [email protected]

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, [email protected]
126. Quantum mechanical study of adatom interactions on GaN(0001) surface
Ms. Manjusha Chugh and Dr. Ranganathan, Madhav, [email protected]

127. Theoretical Studies on the Inner Sphere Reorganization Energies of Mononuclear Copper Electron Transfer
Sites
Dr. Mahesh Sundararajan and Biswajit Sadhu, [email protected]

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, [email protected]

129. Chemistry in high intensity and high frequency laser fields
Mr. Balanarayan Pananghat, [email protected]

130. High Throughput Screening of Metal organic frameworks (MOF) for natural gas storage
Dr. Bhaskarjyoti Borah, Diego A Gomez, R. Q. Snurr, [email protected]

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, [email protected]

132. Unfolding of HP-36: How urea and guanidium hydrochloride influences the course of unfolding
Dr. Biman Jana and Sridip Parui, [email protected]

133. Molecular Dynamics of Hydrogen Storage in MOF With Metal Decorated BN Linker
Dr. Dhilip Kumar T. J. and Madhu Samolia, [email protected]

134. Direct vs. Indirect Pathway for Nitrobenzene Reduction Reaction on Ni Catalyst Surface: A Density
Functional Study
Mr. Arup Mahata Indrani Choudhuri, Biswarup Pathak, [email protected]

135. Reaction Mechanism Between 2-METHOXYPHENOL and OH Radical
Ms. Mano Priya Angappan and L.Senthilkumar, [email protected]

136. Fermi Resonance in Naphthalene
Ms. Bijyalaxmi Athokpam, Shubhadip Chakraborty, Sai G. Ramesh, Puspendu K. Das,
[email protected]

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, [email protected]

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, [email protected]

139. Free energy study to predict sequence dependent A-DNA or B-DNA conformation
Mr. Mandar Kulkarni and Arnab Mukherjee, [email protected]