ASM 2019

List of participants accepted for oral presentation

There are best oral presentation awards!

S. No.Name
C1Dr. Divya Nayar
(IIT Kharagpur)
A Molecular Journey to Free Energy Landscapes of Amyloid Forming α-synuclein Fibrils
C2Sumit Bawari
(TIFR Hyderabad)
Photo-Electro Catalytic Hydrogen Generation using Graphene-hBN Atomic Stacks
C3Pooja Basera
(IIT Delhi)
Stability of non-metal dopants to tune the photo activity of TiO2 anatase: A hybrid DFT study
C4Tushima Basak
(Mithibai College of Arts, Chauhan Institute of Science and Amrutben Jivanlal College of Commerce & Economics, Mumbai, Maharashtra)
Computational study of linear optical properties in diamond-shaped graphene quantum dots
C5Pratibha Kumari
(IIT Delhi)
Effect of Bio-compatible Ionic Liquid-Choline Glycinate on the Structure of Lipid Membranes
C6Parul Rani Raghuvanshi
(IIT Bombay)
Unraveling the thermoelectric properties of Zr0.5Hf0.5YZ (Y = Ni, Co, Pd and Z = Sn, Sb, Bi) half-Heusler alloys
C7Dr. Vivek Kumar Yadav
(IIT Kanpur)
First principles simulation of two-dimensional molecular films for electronic applications
C8Sushant Kumar Behera
(Tezpur University, Tezpur, Assam)
Quantum magneto-transport behaviour and spin-wave dynamics in two dimensional van der Waals heterostructure
(Raja Ramanna Centre of Advanced Technology, Indore, Madhya Pradesh)
Remarkable Structural Effect on the Gold-Hydrogen Analogy in Hydrogen-Doped Gold Cluster
C10Dr. Tuhin Suvra Khan
(IIT Delhi)
In-Silico Screening of Novel Catalysts for Sustainable Future
C11Dr. Nidhi Katyal
(IIT Delhi)
Effect of trehalose on different stages of protein aggregation: in search of its therapeutic potential against neurodegenerative diseases
C12Mahabir Prasad
(Sikkim University, Gangtok, Sikkim)
Understanding Relaxation Dynamics of Supercooled Liquid Water from Molecular Dynamics Simulation
C13Dr N Meenakshi Sundaram
(Vivekananda College, Madurai, Tamil Nadu)
Investigation on the electrical and transport properties of phosphorene antidot nanoribbons for nanoscale applications
C14Dr. Gourav Shrivastav
(Drexel University, Philadelphia, Pennsylvania, United States)
A Climbing Multi-String Method to Map Free-Energy Saddles and Minima
(International Institute of Information Technology, Hyderabad, Telangana)
Unraveling the dynamics and energetic events involved in the flipping process of thymine glycol lesion using computational approaches.
C16Tista Basak
(Mukesh Patel School of Technology Management & Engineering, Mumbai, Maharashtra)
Electron correlation effects on non-linear optical properties of diamond-shaped graphene quantum dots
C17Apramita Chand
(National Institute of Science Education and Research, Bhubaneswar)
Microscopic investigations of a model peptide in presence of alcohol and their relevance for cholecystokinin-8: A molecular dynamics simulation study
(IIT Delhi)
Finite temperature effects in complex metal hydrides: A case study of NaAlH4
C19Supreet Kaur
(IIT Delhi)
Nanoscale Spatial Heterogeneity in Electrolyte-based Deep Eutectic Solvents: Temperature Dependent Behaviour
C20Dr. Debdas Dhabal
(University of Pennsylvania, Philadelphia, Pennsylvania, United States)
First Order to Second Order Crossover in Dewetting Transition of Water Near Nanostructured Surfaces

Tentative list of participants accepted for poster presentation

Acceptance letters have been sent. Please email asm2019[at] for any clarifications.

The posters should be full A0 size (3' x 4'), portrait layout. The presenting and communicating authors must be clearly indicated

Please send us details of the poster abstract as per this abstract template

There are best poster awards!

S. No.Name
P1Rizwan Nabi
(IIT Bombay)
Surface Controlled Magnetic Anisotropy of Lanthanide Double Decker Complexes Acting as SMMs. Does Magnetic Properties Alter Upon Fabrication?
P2Manish Kumar
(IIT Delhi)
Exploring the thermodynamic stability of N-, Mn-doped and Mn-N co-doped SrTiO3 perovskite: A hybrid density functional study
(IIT Delhi)
Control of Ziegler-Natta catalyst activity by structural design of external donor
(IIT Delhi)
A Molecular Dynamics Study to Investigate the Effect of Hydration on the Structure of Reline Deep Eutectic Solvent
P5Supreet Kaur
(IIT Delhi)
Molecular Dynamics Investigation of Structural Morphology of Reline Deep Eutectic Solvent in Bulk and Confinement
P7Shougaijam Premila Devi
(University of Delhi)
Metal-free Nitrene insertion into C-H bond: A DFT calculation
P8Lokpati Mishra
Molecular dynamics and metadynamics study for binding and decorpoartion of plutonium in serum transferrin.
P9Shivani Rani
(IIT Patna)
Sensitivity of adsorbed Inorganic gas molecules on C3N island single electron transistor
P10Dr Alok Mishra
(Institute of Engineering and Technology)
The effect of mutation in vkorc1 on anticoagulant activity of warfarin
P11Shivam Dubey
(IIT Patna)
Effect of Pressure on Translational Diffusion-Viscosity Decoupling in Supercooled Water: Role of Translational Jump motion
P12Soumya Ranjan Das
(IISER Tirupati)
Layer-by-Layer Oxidation Induced Electronic Properties in Transition- Metal Dichalcogenides
P13Sai Raj Ali
(Jamia Millia Islamia)
A DFT study on CO oxidation over Cobalt (111) surface
P14Nidhi Sorout
(IIT Kanpur)
Effects of Boron Nitride Nanotube on the Secondary Structure of Aβ(1-42) Trimer: Inhibitory Effect on Amyloid Formation
(IIT Kanpur)
Molecular Simulations of Structure, Dynamics and Spectral Properties of Aqueous Solutions using Polarizable Forcefields
P17Bhawna Sahni
(IIT Bombay)
8-electron Half-Heusler compounds as promising energy materials: A high throughput first principles study
P18Apurva Sinha
(IIT Patna)
The structural model of graphene oxide
P20Iqra Reyaz Hamdani
(IIT Delhi)
Electrodeposited homogeneous Cu2O p-n junction for efficient solar water splitting
P21Jiban Kangsabanik
(IIT Bombay)
Alloyed halide double perovskites: next promising materials as solar absorbers
P22Bhupendra R Dandekar
(TIFR Hyderabad )
Study of Protein Ligand Binding Using Coarse Grain Simulations
P23Shakkira E
(IIT Patna)
Checking Compatibility of Different Model of Water with a United Atom Model of Lipid Membrane
P24Vikas Dubey
(IIT Patna)
Effect of Pressure on Translational Diffusion-Viscosity Decoupling in Supercooled Water: Role of Translational Jump motion
P26Abhinav Gupta
(IIT Kanpur)
Efficient Exploration of High Dimensional Free Energy Landscapes Employing Parallel Bias Temperature Accelerated Sliced Sampling (PBTASS) Approach.
P27Harender Singh Dhattarwal
(IIT Delhi)
Wetting and de-wetting behavior of carbon based electrode materials by imidazolium based ionic liquid: Role of solvophilicity and flexibility
P28Sudarsan Karki
(Sikkim University)
Monte Carlo Simulation Study of Hydrogen Storage in Porous Carbon Materials
P29Mohan Tiwari
(IIT Roorkee)
Reduction of SO2 by CO on CnAun (n=4, 8 and 16) Clusters: A Computational Study
P30Aritri Biswas
(IIT Hyderabad)
Ultrafast Dynamics near an Anion in the Aqueous Solutions of Ionic Liquids
P31Adyasa Priyadarsini
(IIT Hyderabad)
A theoretical aspect of mechanism of proton transfer from water to aromatic heterocyclic anions in microsolvated state and aqueous state as well as effect of substitution on them
P32Manoar Hossain
First Principle Calculations of Hybrid Graphene and Hexagonal Boron Nitride Structures for Supercapacitor Electrode Applications
(IIT Kanpur)
Ligand induced stabilization of native and non-native phases of MnSe
P34Chandan Kumar Vishwakarma
(IIT Delhi)
Atomistic Simulations of Phase Transition Properties of Pb(Zr1-xTix)O3 at Finite Temperatures
P35Shilpa Sharma
(IIT Delhi)
Effect of fALS linked G85R mutation on Structure of Superoxide Dismutase 1 (SOD1)
P36Arup Sarkar
(IIT Bombay)
Observation of First Order Spin-Orbit Coupling in Trigonal Bi-pyramidal Mononuclear NiII Complex
(IIT Bombay)
Mgi2Si1-xSnx codoped with Bi and Cr : Enhanced thermoelectric performance and effect on magnetic order.
P39Sourav Dey
(IIT Bombay)
Role of Covalency in Influencing the Magnetic Anisotropy in Uranium Molecular Magnets
P40Ravi Kumar
(IIT Bombay)
Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity
P41Rohit Modee
(International Institute of Information Technology)
Cosolvents Effect on Protein (Un)Folding Equilibrium.
P42Meenakshi Malakar
(Assam University)
Carbon nanotube (CNT) as a free radical scavenger- A DFT Study
P43Leena Aggarwal
(University of Delhi)
Effect of Mutations on Hydration Environment of Amyloid-β
P44Supriti Ghorui
(IIT Bombay)
Organic-Inorganic Mixed Valenced Halides as Promising Photovoltaic Absorber : M2Au2X6; M=Cs, FA, MA; X=I, Br, Cl
P46Shashikana Paria
(University of Calcutta)
Tetragonal graphene nanodot as carbon monoxide gas sensor and current rectification device
(IIT Delhi)
Role of temperature and pressure to the thermodynamic stability of charged defects in complex metal hydrides: A case study of NaAlH4
P48Shikha Saini
(IIT Delhi)
Unraveling the role of structure, electronic property and charge state on the catalytic activity of bi-metallic clusters at realistic conditions
P49Mayuri Bora
(Tezpur University)
Proximity Effect Induced Spin Injection in Semimetal on Magnetic Insulator based Two Dimensional Heterostructure
P50Mahammad Mustakim
(NISER Bhubaneswar)
Dynamics of Binary Colloids in a Periodic Potential
P51Aditya Gupta
(IIT Delhi)
Effect of Change in Composition of the Mixture of Bio-compatible Ionic Liquid Cholinium Glycinate and Water on its Structural Organization and Microscopic Dynamics
P52Arunima Singh
(IIT Delhi)
The crucial role of Many-body van der Waal interaction in Understanding the Stability of Point Defects in monolayer MoS2
P53Nishant Kumar
(IIT Patna)
Molecular dynamics underlying the self-assembly of imidazolium triphenylene liquid crystal molecules
P55Ankit Kargeti
(BML Munjal University)
Quantum chemical computation of n-type semiconductor based on fluorinated anthracene for organic solar cell applications
P56Subhasish Mallick
(Malaviya National Institute of Technology Jaipur)
Impact of Post-CCSD (T) Corrections on Reaction Energetics and Rate Constants of OH+HCl Reaction
P59Shagun Nag
(Panjab University)
Mn3X (X= C, Ge, Pb, Sn) Heusler Alloys: An ab initio study of their structural, electronic and magnetic properties
P60Ashwini Mali
(Savitribai Phule Pune University)
Molecular Dynamics simulation study of interaction of Ru-complex and calf thymus DNA
P61Sumana Gop
(Bose Institute)
Bonding of metal nanoparticles with DNA Base (Adenine) in gas and solvent phase using density functional theory
P63Ranjan Sutradhar
(Bose Institute)
Interactions of WC Adenine base with Au, Ag nanoparticles: A DFT Study
P64Sheeba Malik
(IIT Jodhpur)
Structure and Dynamics of Water upon Supercooling
P65Jagrity Chaudhary
(BITS Pilani)
Reliable prediction of optical spectra via optimal tuning of range separated hybrid functionals
P66Aanchal Rawat
(HNB Garhwal University )
Ferroelectric properties of hydrogen bonded order-disorder ferroelectric crystals
P67Jyotirmoy Deb
(Assam University)
Characterizing the sensitivity of bonds to the curvature of carbon nanotubes
P68Pritam Bhattacharyya
(IIT Bombay)
First principles electron-correlated calculations of linear optical absorption spectra in silicon hydrides: Si2H2n (n = 1 - 3)
P69Venkataramana Imandi
(IIT Delhi)
Effect of Surface Ni on Oxygen Reduction Reaction in Dealloyed Nanoporous Pt-Ni
P70Neetu Singh Yadav
(IIT Delhi)
Simulation Based Approach for Determining Membrane Permeability of Anticancer Drugs
P71Sonit Balyan
(IIT Delhi)
Mechanistic Study on Non-Oxidative Methane Dehydrogenation and C-C Coupling for Ethylene Formation
(IIT Delhi)
Two-Dimensional Glass Transition in Graphene: Insights from Molecular Simulations
P73Pooja Basera
(IIT Delhi)
Understanding thermodynamic stability of charged defects in TiO2 anatase: A comparative study of hybrid DFT, GW and BSE to explore optical properties


Contributed Talk

(for Ph. D. Scholars only)

2 Awards from ASM2019


5 Awards from ASM2019


5 Awards from Royal Society of Chemistry, London, UK