Biswajit Santra Fritz Haber Institute of the Max Planck Society MONET.

Slides:

Advertisements

Similar presentations

Water Molecules on Carbon Surfaces George Darling Surface Science Research Centre Department of Chemistry The University of Liverpool.

Advertisements

Spin order in correlated electron systems

Breaking the Wall of Energy Supply. How Heterogeneous Catalysis Can Replace Fossil Fuels by Robert Schlögl Director, Fritz Haber.

Breaking the Wall of Energy Supply. How Heterogeneous Catalysis Can Replace Fossil Fuels by Robert Schlögl Director, Fritz Haber.

Quantum Mechanics Calculations II Apr 2010 Postgrad course on Comp Chem Noel M. O’Boyle.

Optical absorption spectra of chromophores in solution: the role of the solvent Ralph Gebauer Monday, July 7 th, 2014 Mastani Summer School IISER – Pune.

Quantum Theory of Solids

. Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter.

Thermodynamics of Oxygen Defective Magnéli Phases in Rutile: A First Principles Study Leandro Liborio and Nicholas Harrison Department of Chemistry, Imperial.

Hydrogen Bonding in Methanated Li + (H 2 O) 2-4 Clusters Oscar Rodriguez Jr. and James M. Lisy University of Illinois at Urbana-Champaign.

CHE Inorganic, Physical & Solid State Chemistry Advanced Quantum Chemistry: lecture 4 Rob Jackson LJ1.16,

PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.

Computational Chemistry

Ab Initio calculations of MAX phases M 2 TlC (M =Ti, Zr, Hf), M 2 GaN, (M = Ti, V, Cr ) S. V. Khare 1, J. A. Warner 2,3, and S. K. R. Patil 3 1.Department.

INTERMEDIATE PROJECT PRESENTATION: Hidden cracks/defects detection in aircrafts Department of Civil Engineering North Dakota State University.

Measuring and analysing public expenditures Next steps Joanna Komorowska.

Transferability of Parameters for Al and O in the Adsorption of Alkanes on Alumina Damien A. Bernard-Brunel Department of Chemical Engineering and Materials.

Phase Difference = Phase Difference = 0.05.

Molecular Modeling: Density Functional Theory C372 Introduction to Cheminformatics II Kelsey Forsythe.

Water graphene binding energy curve from diffusion Monte Carlo Department of Earth Sciences & Department of Physics and Astronomy, Thomas Young

CONFORMATIONAL PROPERTIES, SPECTROSCOPY AND STRUCTURE OF ISATIN-(WATER)n COMPLEXES MILIND K SING, D M UPADHYA AND VIPIN B SINGH U P AUTONOMOUS COLLEGE.

Computational Chemistry

Lectures Introduction to computational modelling and statistics1 Potential models2 Density Functional.

Мэдээллийн Технологийн Сургууль Монгол Улсын Их Сургууль Some features of creating GRID structure for simulation of nanotransistors Bolormaa Dalanbayar,

Practical quantum Monte Carlo calculations: QWalk

The Nuts and Bolts of First-Principles Simulation Durham, 6th-13th December : DFT Plane Wave Pseudopotential versus Other Approaches CASTEP Developers’

St. Petersburg State University. Department of Physics. Division of Computational Physics. COMPUTER SIMULATION OF CURRENT PRODUCED BY PULSE OF HARD RADIATION.

1 Li Xiao and Lichang Wang Department of Chemistry & Biochemistry Southern Illinois University Carbondale The Structure Effect of Pt Clusters on the Vibrational.

Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species Katheryn Shi 1, Brent Wilson 2, Angela K. Wilson 3 1 TAMS, University of North.

R. Martin - Pseudopotentials1 African School on Electronic Structure Methods and Applications Lecture by Richard M. Martin Department of Physics and Materials.

Aloke Das Indian Institute of Science Education and Research, Pune Mimicking trimeric interactions in the aromatic side chains of the proteins: A gas phase.

Frank Lee Emmert III, Stephanie Thompson, and Lyudmila V. Slipchenko Purdue University, West Lafayette, IN

Accuracy of DFT Exchange-Correlation Functionals for H bonds in Small Water Clusters: Benchmarks Approaching the Complete Basis Set Limit Biswawajit Santra,

Atomic scale understandings on hydrogen behavior in Li 2 O - toward a multi-scale modeling - Satoru Tanaka, Takuji Oda and Yasuhisa Oya The University.

Microwave Spectrum of Hydrogen Bonded Hexafluoroisopropanol  water Complex Abhishek Shahi Prof. E. Arunan Group Department of Inorganic and Physical.

Dihydrogen Monoxide It can kill.. Dihydrogen Monoxide It can kill May burn.

Theoretical Study of the Flame Synthesis of Titanium Dioxide Nanoparticles Kui Ting Lam, Doug DePrekel, Kevin Ngo, Phu Vo, and Yingbin Ge Department of.

The Nuts and Bolts of First-Principles Simulation Durham, 6th-13th December : Computational Materials Science: an Overview CASTEP Developers’ Group.

A Walkthrough For Quantum Chemistry Newbies Part 1: Basis Sets, Related Functions, and Usage by Peker Milas.

Some Problems (Precautions) of ab initio Quantum Chemistry Jim Jr-Min Lin Most papers only show the “good” sides of the calculation and hide the problematic.

Lecture 12. Basis Set Molecular Quantum Mechanics, Atkins & Friedman (4th ed. 2005), Ch Essentials of Computational Chemistry. Theories and Models,

Theoretical Investigation of the M + –RG 2 (M = Alkaline Earth Metal; RG = Rare Gas) Complexes Adrian M. Gardner, Richard J. Plowright, Jack Graneek, Timothy.

PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.

TURBOMOLE Lee woong jae.

Physics “Advanced Electronic Structure” Lecture 1. Theoretical Background Contents: 1. Historical Overview. 2. Basic Equations for Interacting Electrons.

INFSO-RI Enabling Grids for E-sciencE Running ECCE on EGEE clusters Olav Vahtras KTH.

Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO HF G Projects – Intermediates in oxidation of.

Electric field which acts on core C due to the valence electrons and the other cores. Where is a cutoff function for the electric field inside the core.

Antal Zoltan-PhD candidate 6304-Computational Chemistry March 2010.

Quantum Methods For Adsorption

Pseudopotentials & TDDFT calculation

Development of Methods for Predicting Solvation and Separation of Energetic Materials in Supercritical Fluids Jason Thompson, Casey Kelly, Benjamin Lynch,

EGEE-III INFSO-RI Enabling Grids for E-sciencE EGEE and gLite are registered trademarks Computational chemistry with ECCE on EGEE.

Advanced methods of molecular dynamics 1.Monte Carlo methods 2.Free energy calculations 3.Ab initio molecular dynamics 4.Quantum molecular dynamics 5.Trajectory.

Baptism: No Water Down July 12, 2015 Baptism: No Water Down July 12, 2015.

FAR-IR ACTION SPECTROSCOPY OF AMINOPHENOL AND ETHYLVANILLIN: EXPERIMENT AND THEORY Vasyl Yatsyna, Daniël Bakker*, Raimund Feifel, Vitali Zhaunerchyk, Anouk.

HPC Design of Ion Based Molecular Clusters A. Bende, C. Varodi, T. M. Di Palma INCDTIM – Istituto Motori-CNR, Napoli, Italy Romania-JINR cooperation framework.

You will need 7 Index Cards

BY SELLAVEL E (CA15M006) Guided By Prof.B.Viswanathan

CSC350: Learning Management Systems

Software Product Development Company in India - NIBO Technologies

The Nuts and Bolts of First-Principles Simulation

International Max Planck Research School Functional Interfaces in Physics and Chemistry Block course on Fundamentals and concepts to study solids, interfaces.

Prof. Sanjay. V. Khare Department of Physics and Astronomy,

The Nuts and Bolts of First-Principles Simulation

You will need 7 Index Cards

Unit 3 Review (Calculator)

Bonds to 10 and 100 Hint: Use your bonds to 10 to work out bonds to – 5 =  10 – 8 =  10 – 3 =  10 – 10 =  100 – 30 =  40 +  = – 90.

Calculate 9 x 81 = x 3 3 x 3 x 3 x 3 3 x 3 x 3 x 3 x 3 x 3 x =

Changing of Face India *changing of face India change of life. *change of society *follow rules *change of developed systems.

Presentation transcript:

Biswajit Santra Fritz Haber Institute of the Max Planck Society MONET

Introduction Country : India Education: –B.Sc. Physics, July 2003, University of Calcutta, India –M.Sc. Physics, July University of Pune, India MONET

Project Outline To understand the heterogeneous nucleation of water clusters by means of theoretical electronic structure calculations. First Step: To benchmark and evaluate the accuracy of different DFT functionals compared to 2 nd order Moller-Plesset (MP2) perturbation. Present work : – Accuracy measurement of DFT functionals for gas phase small water clusters using gaussian basis sets. –DFT functionals used: GGA(PBE,BLYP,BP86),Meta-GGA(TPSS),Hybrid Functionals(PBE0,B3LYP,X3LYP) –Software packages: Gaussian, NWChem, Castep. To understand which functional describes hydrogen bonds the best & then implement and use this functional in plane wave pseudopotential calculations for nucleation on surfaces MONET

Acknowledgement berlin.mpg.de/th/cms/index.php?option=com_wrapper&Itemid=57http:// berlin.mpg.de/th/cms/index.php?option=com_wrapper&Itemid=57 THANKS !!! MONET