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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 mode l
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 me dia
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]
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, [email protected]
141. Reactive islands, transition path sampling and defining quantum rare events.
Ms. Sarbani Patra and Dr. K. Srihari, [email protected]
142. Continuum Modeling of Quantum Dot Formation in Si-GeHeteroepitaxial Growth
Mr. Gopal Dixit and Dr. Madhav Ranganathan, [email protected]
143. Dynamical Recrossing at the transition state of Proflavine intercalation into DNA
Ms. Hridya V M and Dr. Arnab Mukherjee, [email protected]
144. Solvation of Aromatics
Ms. Ashu Choudhary and Amalendu Chandra , [email protected]
145. Ab-intio Calculations on Heterometallic {Ln-Ln’} Complexes for Quantum Information Processing
Mr. Rajeshkumar Thayalan and Prof. Gopalan Rajaraman, [email protected]
146. The Role of Mutations and Structural Flexibility in Protein Misfolding
Mr. Anupaul Baruah and Biswas, Parbati, [email protected]
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, [email protected]
148. An Efficient Stochastic Search Method For A+B ? C Type Reactions
Mr. Surajit Nandi, M. P. Waller and A. Anoop , [email protected]
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,[email protected]
150. Probing the mechanism of conventional and biased agonists binding to G-protein-coupled receptors
Dr. Rajesh Singh and Dr. Rajesh K. Murarka , [email protected]
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, [email protected]
152. Intramolecular Relaxation of Flexible Dendrimers with Excluded Volume
Mr. Gobind Rai, Kumar, Amit, and Biswas, Parbati, [email protected]
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, [email protected]
154. Bichromatic control of dynamical tunneling: influence of the irregular Floquet states
Ms. Archana Shukla and Dr. K Srihari, [email protected]
155. Accurate Energetics, Hessian and Vibrational Spectra via Molecular Tailoring Approach: A Grafting
Procedure
Mr. Nityananda Sahu and Dr. Gadre Shridhar R, [email protected]
156. Thermodynamic and Kinetic Characterization of Transmembrane Helix Association
Ms. Aiswarya Pawar, Sneha Deshpande, Durba Sengupta, [email protected]
157. DFT Study of (AunSim), (m+n: 2-6) Nanoalloy Clusters
Mr. Prabhat Ranjan, Ajay Kumar, Tanmoy Chakraborty [email protected]
158. Theoretical Investigation of Electronic and Magnetic Structure of MnAs, MnSb and MnBi
Mr. Shekhar Hansda and Prof. Datta, Sambhu Nath, [email protected]
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., [email protected]
160. Hyperpolarizability and Two-photon Absorption properties of trans-stilbene (TSB) derivatives
Mr. Varun Kundi and P.P. Thankachan, [email protected]
161. Nucleotide Dependent Conformational Changes and Allosteric Communications in AMP-Activated Protein Kinase
Mr. Navjeet Ahalawat and Murarka, R. K, [email protected]
162. Molecular Dynamics Simulation of Lennard- Jones Fluids
Mr. Nichodemus Maria Arockiam and Sankaran.K.R, [email protected]
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, [email protected]
164. Range Separated Density Functionals: Computation of Orbital Energies
Dr. Rahul Kar and Manash Protim Borpuzari, [email protected]
165. Disputed Behavior of Mixed Osmolytes on Folding/Unfolding Equilibrium of Protein from Replica Exchange
Simulation Ms. Gargi Borgohain, [email protected]
166. An electrostatic approach towards understanding electrides
Mr. Anmol Kumar and Shridhar R. Gadre, [email protected]
167. Computational Study of E•••N (E=Se/Te) Non-Bonded Interactions in Organochalcogen Compounds
Mr. Nisheal Michael Kaley and R. N. Behera, [email protected]
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, [email protected]
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, [email protected]
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, [email protected]
171. Mechanistic Insights into the Stereoselectivity of Excited State Reaction of EnoneCarboxamides
Ms. Sreenithya A and Prof. R. B. Sunoj, [email protected]
172. Structure Modeling and Ion Channel Activity of Viroporins
Mr. Siladitya Padhi, S. Ramakrishna, U. Deva Priyakumar , [email protected]
173. A Theoretical Study on the Substitution Reaction Network of Azines Dr. Anirban Panda, [email protected]
174. Free Energy Calculations on the Role of Steric Stabilization of Gold Nanoparticles
Mr. Siddharth Goyal and U Deva Priyakumar, [email protected]
175. Structure and dynamics of carbon chains and astrophysical implications
Ms. Arpita Ghosh and Susanta Mahapatra, [email protected]
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, [email protected]
177. Electrostatics Insights for Aggregation of Small Linear Molecules: An ab initio study
Mr. Gurmeet Singh and Gadre Shridhar R, [email protected]
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, [email protected]
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., [email protected]
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, [email protected]
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, [email protected]
182. Mechanism of Intramolecular Heck Reaction by Density Functional Theory
Mr. Davuluri Rao and Anakuthil, A., [email protected]
183. Chemical Bonding in Ligand Stabilized Diberyllium and Dizinc Complexes
Mr. Nijsh karikkeeriyil, Damodaran Athira, Susmita De, Pattiyil Parameswaran, [email protected]
184. Reversal in Polarity due to Strong Non-Covalent Interaction between NO2/C5H12N
Mr. Nishant Verma and Naseem Ahmed, [email protected]
185. Blue- and Red-Shift of X- Z stretch in X-Z---Y Complexes constitutes a continuum
Mr. Jyothish Joy and E D Jemmis, [email protected]
186. Biocompatible peptides and peptidomimetic compounds for enhancing drug delivery
Dr.(Mrs.) Antara Banerjee and Dr. Arpita Yadav, [email protected]
187. Superhalogens as Building Blocks of Halogen-free Electrolytes in Li-ion Batteries
Dr. Santanab Giri, S. Behera and P. Jena, [email protected]
188. Thermodynamics of Na+ Cl- ion - pair association in acetonitrile - dimethyl sulfoxide mixtures
Ms. Ujwala Patil and Prof. B.L. Tembe, [email protected]
189. Effect of Temperature and NaCl salt on Caffeine Aggregation: A Molecular Dynamics Simulation Study
Ms. Bhanita Sharma and Sandip Paul, [email protected]
190. Fast and Reliable Protein-Carbohydrate Binding Free Energies - Thermodynamic Integration on GPUs
Dr. Sushil Mishra, Calabró G., Michel J., Loeffler H., Koca J., [email protected]
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, [email protected]
192. Role of Meta-oxo Complexes in C-H Bond Activation Reactions: A Computational Investigation
Mr. Azaj Ansari and Prof. Rajaraman, Gopalan, [email protected]
193. Molecular Mechanisms of Mutation and Cancer: A Quantum Chemical Perspective Dr. Pradeep Shukla, [email protected]
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, [email protected]
195. Direct role of biological water in conformational fluctuations of protein
Mr. Ritaban Halder and Dr.Biman Jana, [email protected]
196. Molecular dynamics simulation of Na+ - Cl- ion-pair in water-methanol mixtures in supercritical conditions
Ms. Sonanki Keshri and Dr. B.L.Tembe, [email protected]
197. Melting transition of bulk ice using thermodynamic integration method
Mr. Prosun Halder and Dr. Jayant K Singh, [email protected]
198. QSPR study of mesoionicIndazolonedervatives invoking DFT-based descriptors
Mrs. Srujana Venigalla and Tanmoy Chakraborty, [email protected]
199. Unusual eigenvalue spectrum and relaxation in the Lévy–Ornstein-Uhlenbeck process
Dr. Deepika Janakiraman and Prof. K. L. Sebastian, [email protected]
200. Extensive Study of the Selective Mechanism of the Acid Dependent Electrocatalytic CO2 Reduction by Mn-
complexes
Mr. Kuber Rawat and Biswarup Pathak, [email protected]
20th
Decmber ISSER Pune
201. Adsoprtion of Nucleobases on Silicon Doped Graphene
Mr. Mudedla Sathishkumar and Subramanian Venkatesan, [email protected]
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, [email protected]
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., [email protected]
205. Epoxidation of Benzyne and Metallabenzyne: A Theoretical Study on the Structure, Bonding and Reaction
Mechanism
Ms. Chakkittakandiyil Anusha, Susmita De, Pattiyil Parameswaran, [email protected]
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 [email protected]
207. Designing of Molecular Switch through Tautomerism: A Density Functional Study
Ms. Reshma Raskar, Shinde, R. B. and *Pingale, S. S., [email protected]
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., [email protected]
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., [email protected]
210. Solvation structure and dynamical studies of alkali halide ion pairs in polar mixtures
Mr. Asrar Ahmed Siddique and Bhalachandra L. Tembe, [email protected]
211. Can Intramolecular Ring Position Alters Its Aromaticity: A Density Functional Study
Mr. Anil Nagane, Pisal, S. A., Pingale, S. S., [email protected]
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, [email protected]
213. Helium isotope separation through defect mediated graphenenanopore
Ms. Lalitha Murugan, L. Senthilkumar, S.K. Bhatia , [email protected]
214. Computational Methodologies: Design of Materials for Energy and Environment
Dr.(Mrs.) Soujanyayarasi, Srikanth Malladi, G. Narahari Sastry, [email protected]
215. Electronic Structure and UV-Visible spectroscopic study of Polyace tylene Oligomers with DFT
Ms. Pallavi Rathod and Pingale S. S., [email protected]
216. Enhanced Ordering of Coarse Grained Water around non-polar Solute: A Molecular Dynamics Study
Mr. shashank Pant and Pradeep K Ghorai, [email protected]
217. Investigation of reaction cross sections and reaction rate coefficients for atom-diatom collisions at low temperatures.
Mr. Ranga Santosh and Dr. Subhas Ghosal, [email protected]
218. Anomalous Aqueous Hydration Dynamics of Insulin Monomer
Mr. Kushal Bagchi and Susmita Roy, [email protected]
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., [email protected]
220. Membranes as gas and isotope filters
Mr. Sravanakumar D and K L Sebastian, [email protected]
221. Theoretical studies on the encapsulation of carbon rings into carbon nanotubes
Mr. Mahroof Kalathingal and Dr. R. S. Swathi, [email protected]
222. Photocatalytic activity of Graphitic Carbon Nitride: A Density Functional Investigation
Dr. Kancharlapalli Srinivasu, Brindaban Modak, Swapan K. Ghosh, [email protected]
223. Effect of Urea on Structure and Dynamics of Aqueous Urea Solution: A Molecular Dynamics Simulation
Study
Mr. Dibyendu Bandyopadhyay and Niharendu Choudhury, [email protected]
224. Molecular origin of Protein induced DNA kink
Mr. Reman Singh and D.S Wilbee, [email protected]
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, [email protected]
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, [email protected]
227. A QTAIM perspective of the Concurrent Binding of H2 Bonds in [NiFe] Hydrogenase
Mrs. Angeline Swaminathan and Ponnambalam Venuvanalingam, [email protected]
228. Structural and Thermodynamic Aspects of RNA Unfolding by Urea
Mr. Gorle Suresh, M. David Raju and U Deva Priyakumar , [email protected]
229. Ab initio study of o-nitro toluene photo-tautomerization: Exploration of singlet and triplet pathways
Mr. Mahesh Gudem and Dr. Hazra, Anirban, [email protected]
230. Aqueous Lithium Chloride Solutions: Tetrahedral Order, Entropy and Transport Properties
Mr. Saurav Prasad and Prof. Chakravarty, Charusita , [email protected]
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, [email protected]
232. Luminescent Re(I) Terpyridine Complexes for OLEDs : What does DFT/TD-DFT Probe Reveal?
Mr. Gunasekaran Velmurugan and P. Venuvanalingam, [email protected]
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 , [email protected]
234. Structure and Dynamics of Malonic acid crystals
Dr. SathyaSai Ramakrishna Raj Perumal and Subramanian, Yashonath, [email protected]
235. Nonadiabatic dynamics at surface molecule interface
Mr. Avdhoot Datar and Dr. Hazra, Anirban, [email protected]
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 , [email protected]
237. Solvation and the Free Energy Landscape of Alanine Oligopeptides in Different Water Models
Ms. Divya Nayar and Chakravarty, Charusita , [email protected]
238. Breaking of a bond: when is it statistical?
Mr. Pankaj Yadav and Dr. K. Srihari, [email protected]
239. Triplet Correlation Functions in Liquid Water
Mr. Debdas Dhabal, Murari Singh, Kjartan Thor Wikfeldt, Charusita Chakravarty, [email protected]
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, [email protected]
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, [email protected]
242. Relationship between structure, entropy, mobility and chain length for short to moderate chain alkanes
Mr. Gourav Shrivastav and Charusita Chakravarty, [email protected]
243. Exploring oxidative redding of proteins from GFP family: A gateway step approach
Mr. Atanu Acharya, Anatoly B. Kolomeisky, Anna I. Krylov, [email protected]
244. Designing Temperature-Independent Solvation Environments for Nanoparticle Assembly
Mr. Hari Yadav, Gourav Shrivastav, Manish Agarwal, Charusita Chakravarty, [email protected]
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, [email protected]
246. Novel Chemistry for the Selective Oxidation of Benzyl Alcohol by Graphene Oxide and N-doped Graphene
Mr. Vijayasundar J and V. Subramanian, [email protected]
247. Role of Alkaline Earth Metal Ions in Hydrogen Storage Applications: A DFT Study
Mr. Gopalsamy K and V. Subramanian, [email protected]
248. Mechanism of Fluorescence Quenching in the Fluorophenylacetylene-Methylamine Complex
Ms. Meghna Manae, Gudem, M; Hazra, A and Patwari, G. N., [email protected]
249. Ionization and Excitation energies using Unitary Group Adapted Multi-reference Coupled Cluster Theories
Ms. Sangita Sen, Avijit Shee and Debashis Mukherjee , [email protected]
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, [email protected]
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 [email protected]
252. Linewidths and line shapes in the vicinity of grapheme
Ms. Pallavi Bhattacharyya and K. L. Sebastian, [email protected]
253. Use of Density Functional Reactivity Theory in Modeling the Interaction of Nucleobases with Drugs,
protecting agents and SWCNTs Dr. Ram Roy, [email protected]
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, [email protected]
255. Hydrogen Atom Chemisorbed Gold Clusters as Highly Active Catalysts for Oxygen Activation and CO
Oxidation
Mr. Manzoor Dar and Sourav Pal, [email protected]
256. The decompositon of ester donor in the Ziegler Natta catalyst
Mr. Jugal Kumawat, Kumar Vanka and Virendra Kumar Gupta, [email protected]
257. Singlet triplet and low lying excitations in polyacenes – a spin flip study
Mr. Collins Ibeji and Debashree Ghosh, [email protected]
258. Scalability and Topology Transferability of Coarse-Grained Iterative Boltzmann Inversion Potentials
Mr. Chandan Choudhury, Carbone P. and Roy S., [email protected]
259. Self Assembly of Phospholipids on Model Supports
Mr. Anil Mhashal and Sudip Roy, [email protected]
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, [email protected]
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, [email protected]
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, [email protected]
263. QM/EFP Study of GFP like Fluorophore in a G-quadruplex Containing RNA Environment
Mr. Samik Bose and Dr Debashree Ghosh, [email protected]
264. Solving the problem of negative numbers in stochastic simulations using the concept of noise
Mr. Shantanu Kadam and Kumar Vanka, [email protected]
265. New insights into small molecule activation by acyclic silylene complexes: A computational investigation
Ms. Nishamol Kuriakose and Kumar Vanka, [email protected]
266. Donor Decomposition by Lewis Acids in Ziegler-Natta Catalyst Systems: A Computational Investigation
Mr. Jugal Kumawat, Kumar Vanka and Virendra Kumar Gupta, [email protected]
267. Arsenic removal from water using Magnetite and reduced graphene oxide-Molecular dynamics study
Dr. Sumantra Bhattacharya and K. S. Kim, [email protected]
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, [email protected]
269. Intracluster and Aqueous Phase Proton Transfer From Water to an Anion
Mr. Sohag Biswas and Dr. Bhabani S. Mallik, [email protected]
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, [email protected]
271. A theoretical study on thermal denitrogenation of 1-pyrazoline
Ms. Renuka Pradhan and Lourderaj, Upakarasamy, [email protected]
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 , [email protected]
273. Residence time of water around DNA: The governing factors
Mr. Debasis Saha and Dr. Arnab Mukherjee , [email protected]
274. Diabatic Hamiltonian matrix for the three lowest singlet states of H3+
Mr. Saikat Mukherjee and Satrajit Adhikari, [email protected]
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, [email protected]
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, [email protected]
277. Barrierless reactions in solution: An analytically solvable model Richa Pandey, [email protected]
278. Search Strategy for a Random Process: Lèvy or Brown? Rohit Jain and Sebastian, K. L., [email protected]
279. Structure of Nanorod Assembly in The Gyroid Phase of Diblock Copolymer Souvik Chakraborty and Sudip Roy, [email protected]
280. Relativistic extended coupled cluster method for magnetic hyperfine structure constant
Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval and Sourav Pal. [email protected]
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. [email protected]
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. [email protected]
285. Theoretical Studies on the mechanism of homogeneous catalytic olefin hydrogenation and amine -borane
dehydrogenation by a versatile Boryl ligand based Cobalt Catalyst Ganguly Gaurab, Malakar Tanmay and Paul Ankan. [email protected]
286. Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities
Anagha S. Karne
a, Jośe Manuel Vásquez-Pérez
b, Nayana Vaval
a, Patrizia Calaminici
b, Andreas M Köster
b, Sourav
Pala
287. A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method : Theory, implementation and examples
Achintya Kumar Dutta, Nayana Vaval and Sourav Pal [email protected]
288. Relativistic equation-of-motion coupled-cluster within the fully four-component
description
Himadri Pathak [email protected]
289. Dynamical ligand conformational effects on the chemical shifts of a paramagnetic dinuclear Fe(II) complex
Arobendo Mondal1, Martin Kaupp
1, Christophe Copéret
2, Guido Pintacuda
3
