Detailed Program Schedule
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1 21 st September, 2016 (Wednesday)2 TOMBO Tutorial (15:00-17:00)2 22 nd September, 2016 (Thursday)2 Registration Desk Open from 8:00 to 9:002 Inauguration (9:00-9:45)2 Group Photo (9:45-10:00)2 Morning Lectures (10:00-11:00)2 Tea Break (11:00-11:30)3 Detailed Program Schedule Parallel Session 1 (11:30-13:00) Oxidation and Battery - I3 Parallel Session 2 (11:30-13:00) Gas Separation and Solar - I3 13:00-14:00 Lunch4 Parallel Session 3 (14:00-15:30) Catalyst - I and Battery - II4 Parallel Session 4 (14:00-15:30) Materials Design and Hydrogen Storage5 15:30-15:45 Tea Break5 Evening Lectures (15:45-18:00)5 Cultural Program (18:00-19:30)6 Welcome Party (19:30-21:30)6 23 rd September, 2016 (Friday)6 Registration Desk Open from 8:00 to 9:006 Morning Lectures (9:00-11:00)6 Tea Break (11:00-11:30)7 Parallel Session 5 (11:30-13:00) Complex and Structural Materials7 Parallel Session 6 (11:30-13:00) OER, HER, ORR7 13:00-14:00 Lunch8 Parallel Session 7 (14:00-15:30) 2D Materials - I and Strain Effect8 Parallel Session 8 (14:00-15:30) ZnO and Solar - II9 Tea Break (15:30-15:45)9 Poster Session (15:45-18:00)9 Banquet Dinner (19:30-21:30)9 24 th September 2016 (Saturday)10 Session 9 (09:00-11:00) Optoelectronic Devices, 2D Materials - II10 Tea Break (11:00-11:30)10 Session 10 (11:30-13:00) Catalyst II, Hydrogen Storage and SRM University Research Activity11 Concluding Remarks (13:00-13:30)11 Mahabalipuram Tour (13:30-19:30)11 1
2 ACCMS Theme Meeting on First Principle Analysis & Experiment: Role in Energy Research Scientific Program 22 nd to 24 th September, 2016 Venue: Dr. T. P. Ganesan Auditorium, SRM University, Chennai, India Time for Invited=25min talk+5min discussion Oral=12min talk+3min discussion TOMBO Tutorial (15:00-17:00) 21 st September, 2016 (Wednesday) 1. Introduction of ab-inito simulation for explaining materials properties and designing new materials. 2. Importance of all electron formulation in ab-inito simulation and TOMBO project. 3. Hands on training of TOMBO using laptop PC. Venue: Class Room Room No-712, 7 th Floor Central Library Building. 22 nd September, 2016 (Thursday) Registration Desk Open from 8:00 to 9:00 Inauguration (9:00-9:45) Venue: Main Hall, Dr. T. P. Ganesan Auditorium. Group Photo (9:45-10:00) Morning Lectures (10:00-11:00) Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium. Chair: Prof. U. V. Waghmare 1. (Invited - 1) How to Predict New Materials such as Penta-graphene with Confidence without Experiments Prof. Yoshiyuki Kawazoe New Industry Creation Hatchery Center, Tohoku University, Sendai, Japan 2
3 2. (Invited - 2) Computational design of layered 2D materials and their Van der Waals heterostructures Prof. G. P. Das Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata, India. Tea Break (11:00-11:30) Parallel Session 1 (11:30-13:00) Oxidation and Battery - I Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. A. K. Singh 1. (Invited - 3) Strongly Size-Dependent Oxidation and Reduction of Cu Clusters Prof. Shobhana Narasimhan Theoretical Sciences Unit JNCASR Jakkur, Bangalore, India 2. (Oral-1) Comparative Studies on Structural, Electronic, and Magnetic properties of RT 5 Nano-slabs (R = Y, Ce, Sm and T = Fe, Co, Ni) Dr. P. Murugan CSIR - Central Electrochemical Research Institute, Karaikudi, Tamil Nadu, India. 3. (Oral - 2) Isolation of pristine Nb 4 C 3 MXene from the Nb 4 AlC 3 MAX phase Dr. Pooja Srivastava Material Research Centre, Indian Institute of Science, Bangalore, India 4. (Invited - 4) Bistability switching in CO-oxidation catalysis driven by uni-sized Pt clusters directly bound to Si surface and cluster-size dependence Prof. Hisato Yasumatsu Cluster Research Laboratory, Toyota Technological Institute: in East Tokyo Laboratory, Genesis Research Institute, Inc., Ichikawa, Chiba, Japan Parallel Session 2 (11:30-13:00) Gas Separation and Solar - I Venue: Mini Hall - 2, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof R. Sahara 1. (Invited - 5) Computational materials design for gas separation Prof. Hiroshi Mizuseki 3
4 Computational Science Research Center, Korea Institute of Science and Technology (KIST), Seoul, Republic of Korea. 2. (Oral - 3) Thermo-acoustical and computational investigations on green solvent 1-ethyl-3- methylimidazolium tetrafluoroborate with N-methylaniline Dr. T. Vijaya Krishna Department of Physics, Vasireddy Venkatadri Institute of Technology, Guntur, A. P., India 3. (Oral - 4) An improvement of energy harvesting in organic solar cell using ZnO nanoparticles and nanorods Dr. Dang Dinh Long Faculty of Engineering Physics and Nanotechnology, VNU - University of Engineering and Technology, Hanoi, Vietnam. 4. (Invited - 6) Mixed Perovskites and IV-VI 2D materials for Photovoltaic Applications Prof. Vijay Kumar Center for Informatics, School of Natural Sciences, Shiv Nadar University, NH91, Tehsil Dadri, Gautam Buddha Nagar, Uttar Pradesh, India. 13:00-14:00 Lunch Parallel Session 3 (14:00-15:30) Catalyst - I and Battery - II Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. Chakram Jayanthi 1. (Invited - 7) Tailoring properties of low dimensional systems: Support makes the difference Dr. Chiranjib Majumder Bhabha Atomic RProf. Hiroshi Mizusekiesearch Centre, Mumbai, India. 2. (Oral - 5) Monolayer BC 2 : a high capacity anode material for Li-ion batteries Dr. Deya Das Materials Research Centre, Indian Institute of Science, Bangalore, India. 3. (Oral-6) Lead-free halide double perovskite Cs2AgBiX6 (X=Cl, Br, and I): A firstprinciples investigation Dr. Madhvendra N. Tripathi Department of Pure & Applied Physics, Guru Ghasidas Vishwavidyalaya (Central University), Koni, Bilaspur, CG, India. 4
5 4. (Invited - 8) Structure and Chemical Activity of Selected Transition Metal and Metal Oxide Catalysts: Theoretical DFT Study Prof. Nurbosyn U. Zhanpeisov Institute for Excellence in Higher Education & Department of Chemistry Graduate School of Science, Tohoku University, Sendai, Japan Parallel Session 4 (14:00-15:30) Materials Design and Hydrogen Storage Venue: Mini Hall - 2, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. Hiroshi Mizuseki 1. (Invited - 9) Computational Material Design of Two Dimensional Materials and Their Energy Applications Dr. Jer-Lai Kuo Institute of Atomic and Molecular Science, Academia Sinica, Taipei, Taiwan 1. (Oral - 7) Temperature, Size and Edge Roughness Dependence of Thermal Conductivity for Vacancy-Defective Monolayer MoS 2 Dr. Yogeshkumar Sonvane Deaprtment of Applied Physics, Sardar Vallabhbhai National Institute of Technology, Surat, Gujarat, India 2. (Oral - 8) A DFT Study on the Hydrogen Storage in Ti-Decorated Porous Graphene Prof. Manickam Mahendran-O8 Department of Physics, Thiagarajar College of Engineering, Madurai , India 2. (Invited - 10) Challenges in exploiting the Kubas Interaction in Hydrogen Storage Prof. A. K. Singh Materials Research Centre, Indian Institute of Science, Bangalore, India. 15:30-15:45 Tea Break Evening Lectures (15:45-18:00) Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium. Chair: Prof. Nguyen Dinh Duc 1. (Invited - 11) Tuning Electronic Structure, Topology and Thermoelectric Properties of Metal Chalcogendies: First-principles Simulations Prof. U. V. Waghmare Theoretical Sciences Unit JNCASR Jakkur, Bangalore, India 5
6 2. (Invited -13) Web-based Virtual Lab for the Design of Li Ion Battery Materials: ibat Prof. K. R. Lee Computational Science Center, Korea Institute of Science and Technology, Seoul, Korea 3. Industry Presentation Cultural Program (18:00-19:30) Venue: Main Hall, Dr. T. P. Ganesan Auditorium. Welcome Party (19:30-21:30) 23 rd September, 2016 (Friday) Registration Desk Open from 8:00 to 9:00 Morning Lectures (9:00-11:00) Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium Chair: Prof. Yoshiyuki Kawazoe 1. (Invited - 14) Stable Nanocatalysts and Novel Nanomagnets for Energy and Environment Prof. Shiv. Khanna Department of Physics, Virginia Commonwealth University, Richmond, VA. 2. (Invited - 15) From Clusters to Crystals: A Bottom-up Design of Energy Materials Prof. Puru Jena Physics Department, Virginia Commonwealth University, Richmond, VA, USA 3. (Invited - 16) Nanocomposite materials for energy conversion and storage Prof. Nguyen Dinh Duc Faculty of Engineering Physics and Nanotechnology, VNU - University of Engineering and Technology, Hanoi, Vietnam. 6
7 4. (Invited - 17) Systematic material design and development for Fuel Cells Prof. Takeo Yamaguchi Tokyo Institute of Technology, Laboratory for Chemistry and Life Science, Japan Tea Break (11:00-11:30) Parallel Session 5 (11:30-13:00) Complex and Structural Materials Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. Shiv Khanna 1. (Invited - 18) Computational Evaluation of Donor-Bridge-Acceptor (D-B-A) Motifs for High Performance Optoelectronic Device Applications Dr. V. Subramanian Chemical laboratory, CSIR-Central Leather Research Institute, Adyar, Chennai. 2. (Oral - 9) Ab Initio Modelling of Phase Equilibria in Ti-V, Ti-Nb and Ti-Ta Alloys Dr. Ravi Chinnappan Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, India. 3. (Oral - 10) Phase stability, magnetism and transition temperatures in Ni-Fe-Ga alloys Prof. S. S. Chabungbam Harish-Chandra Research Institute, Allahabad, Uttar Pradesh, India. 4. (Invited - 19) First principles study of electronic structures and stability in structural materials Prof. R. Sahara National Institute for Materials Science, Tsukuba, Japan. Parallel Session 6 (11:30-13:00) OER, HER, ORR Venue: Mini Hall - 2, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. Puru Jena 1. (Invited - 20) " Ab Initio Modelling and Transient Absorption Measurement of Criegee Intermediate Water Vapor Reaction Prof. Kaito Takahashi Institute of Atomic and Molecular Science, Academia Sinica, Taipei, Taiwan 7
8 2. (Oral - 11) " Experimental and Theoretical Studies of Bifunctional RGO-CoFe alloy catalyst for OER and ORR reaction" Dr. Venkataramanan N.S. Department of Chemistry, School of Chemical and Biotechnology (SCBT), SASTRA University, Thanjavur, India 3. (Oral - 12) Why Pt skin@pdpt makes stable ORR Electrocatalyst? Dr. B. Kakade SRM Research Institute, SRM University, Kattankulathur, Chennai, India. 4. (Invited - 21) " Structure-Activity Relationship in Graphene Based Electrocatalysts for Hydrogen Evolution Reaction" Prof. Sang Uck Lee Department of Applied Chemistry and Department of Bionano Technology, Hanyang University, Korea. 13:00-14:00 Lunch Parallel Session 7 (14:00-15:30) 2D Materials - I and Strain Effect Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. K. R. Lee 1. (Invited - 22) Thermoelectric Properties of the Heterostructures of Graphene and h-bn and related Two-dimensional Nanomaterials: A first-principles approach Prof. Sugata Mukherjee Condensed Matter Physics & Materials Science Department, S.N.Bose National Centre for Basic Sciences, Salt Lake, Kolkata, India. 2. (Invited - 23) Spin Unrestricted Excited State Relaxation Study of Doped Anatase Dr. Talgat Inerbaev L. N. Gumilyov Eurasian National University, Astana, Kazakhstan. 3. (Invited - 24) Strain engineering of carrier mobility in monolayer phosphorene Prof. Prasenjit Sen Harish-Chandra Research Institute, Chhatnag Road, Jhunsi, Allahabad, Uttar Pradesh, India. 8
9 Parallel Session 8 (14:00-15:30) ZnO and Solar - II Venue: Mini Hall - 2, Dr. T. P. Ganesan Auditorium (Parallel Session). Chair: Prof. B. Neppolian 1. (Invited - 25) Surfing ion-beam fabricated self-organized silicon nanofacets for cold cathode electron emission sites Dr. T. Som Institute of Physics, Sachivalaya Marg, Bhubaneswar, India. 2. (Oral - 13) Electrodeposited Ni/SiC composite solar selective coating on graphite - Geometry effect on the coatings Dr. S. Harinipriya SRM Research Institute, SRM University, Kattankulathur, Chennai, India. 3. (Oral - 14) Field-induced doping-mediated tunability in work function of Al-doped ZnO: Kelvin probe force microscopy and first-principle theory Dr. Mohit Kumar SUNAG Laboratory, Institute of Physics, Sachivalaya Marg, Bhubaneswar, India. 4. (Invited - 26) Investigation of thermal conductivity properties of ZnO nanostructures coated fabric for wearable thermoelectric applications Dr. M. Navaneethan Research Institute of Electronics, Shizuoka University, Hamamatsu, Japan Tea Break (15:30-15:45) Poster Session (15:45-18:00) Banquet Dinner (19:30-21:30) 9
10 24 th September 2016 (Saturday) Session 9 (09:00-11:00) Optoelectronic Devices, 2D Materials - II Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium. Chair: Prof. G. P. Das 1. (Invited - 27) Understanding and Manipulation of Physical and Chemical Processes in Complex Materials: A first-principles Approach Prof. Tanusri Saha Dasgupta Department of Condensed Matter Physics and Materials Science, S.N. Bose National Centre for Basic Sciences, Salt Lake, Kolkata, India. 2. (Invited - 28) Function-Oriented Design and Band Gap Engineering of Two-Dimensional Materials for Clean Energy Applications: Hybrid Hexagonal Boron Nitride/Graphene Sheets and Holey Graphene Prof. Chakram Jayanthi Department of Physics and Astronomy, University of Louisville 3. (Oral - 15) Comprehensively Integrated Environment for advanced MAterials Simulations (CINEMAS) Dr. Kapil Gupta Indo-Korea Science and Technology Centre, Bangalore, India. 4. (Oral - 19) Metal Decorated BN Linker in MOF as Potential Hydrogen Storage Material Dr. T. J. Dhilip Kumar Department of Chemistry, Indian Institute of Technology Ropar, Rupnagar, India. 5. (Invited - 29) Prof. Ramachandra Rao IIT Madras, Chennai, Tamil Nadu, India. Tea Break (11:00-11:30) 10
11 Session 10 (11:30-13:00) Catalyst II, Hydrogen Storage-II and SRM University Research Activity Venue: Mini Hall - 1, Dr. T. P. Ganesan Auditorium. Chair: Prof. Jer-Lai Kuo, Prof. K. Ramamurthi 6. (Oral - 17) Non-regular hexagonal 2D-Dirac carbon: an allotrope of graphene - A First principle study Prof. Kombiah Iyakutti Department of Physics and Nanotechnology, SRM University, Kattankulathur, Tamilnadu-, India. 7. (Oral - 18) Perovskite solar cell with nontoxic cuprous oxide as hole transporting layer and graphene as transparent electrode: Theoretical study Prof. Penchalaiah Palla Center for Nanotechnology Research, VIT University, Vellore, India. 8. (Invited 30) Current Research Activities of IKST and Design of Alloy and Compound Catalysts for Fuel Cell Applications Dr. Seung-Cheol Lee Indo-Korea Science and Technology Center (IKST), Korea Institute of Science and Technology, Bangalore, India. 9. SRM University Presentation Concluding Remarks (13:00-13:30) Mahabalipuram Tour (13:30-19:30) 11
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