'Ab initio' presentation slideshows

927 views • 75 slides

Calculation of rovibrational H 3 + lines. New level of accuracy Slides of invited talk at

Calculation of rovibrational H 3 + lines. New level of accuracy Slides of invited talk at Royal Society conference on H 3 +. Oleg L. Polyansky 1,2 1 Institute of Applied Physics, Russian Academy of Sciences, Uljanov Street 46, Nizhnii Novgorod, Russia 603950

812 views • 51 slides

Quantum Mechanics and Force Fields

Quantum Mechanics and Force Fields. Hartree-Fock revisited Semi-Empirical Methods Basis sets Post Hartree-Fock Methods Atomic Charges and Multipoles QM calculations on Solids. Schrodinger Equation. Within Born-Oppenheimer Approximation. Without the electron repulsion term.

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Vibration-rotation spectra from first principles Lecture 2: Calculations of spectroscopic accuracy

582 views • 46 slides

R. Machleidt, University of Idaho

The explosion of chiral many-body forces: How to deal with it?. R. Machleidt, University of Idaho. Outline. Nuclear forces from chiral EFT: Basic ideas and overview Two-nucleon forces (2NF) Three-nucleon forces (3NF ) H igher orders: The explosion of contributions Conclusions.

551 views • 42 slides

Computing Atomic Nuclei Towards the microscopic nuclear energy density functional Witold Nazarewicz (UTK/ORNL/UWS)

Computing Atomic Nuclei Towards the microscopic nuclear energy density functional Witold Nazarewicz (UTK/ORNL/UWS) IOP Annual Nuclear Physics Group Conference, Liverpool, April 1-3, 2008. Introduction Theory: progress report The UNEDF project Computational strategy Perspectives.

757 views • 35 slides

CASP 5

CASP 5. Fifth Meeting on the Critical Assessment of Techniques for Protein Structure Prediction Robert Langlois. Purpose. Establish in structure prediction from sequence Capabilities Limitations Accomplished by analysis of a large number of blind predictions. Prediction Categories.

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First Principles Calculations of PtN and MAX phases

First Principles Calculations of PtN and MAX phases. Sanjay V. Khare Department of Physics and Astonomy University of Toledo Ohio 43606 http://www.physics.utoledo.edu/~khare/. Outline. Experiment on PtN PtN calculations About MAX phases MAX phases - calculations Conclusions.

505 views • 31 slides

An Introduction to Computational Chemistry

Computational Chemistry CHM 425/525 Fall 2010 Dr. Martin. An Introduction to Computational Chemistry. What is Computational Chemistry?. Use of computers to aid chemical inquiry, including, but not limited to: Molecular Mechanics (Classical Newtonian Physics)

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418 views • 26 slides

DFT Methods in Gaussian

Ivan Rostov, Australian National University, Canberra. DFT Methods in Gaussian. E-mail: Ivan.Rostov@anu.edu.au. Variety Of Methods In Computational Chemistry. Cost. CCSD(T). MP2 energy correction. DFT methods. Ab initio Hartree-Fock QM. Semiempirical QM. MM Force Fields. Accuracy.

1.12k views • 25 slides

A Workshop on Subject GRE / AGRE Maths in 9 Classes, II Hours each Day & Three mock tests for AGRE

A Workshop on Subject GRE / AGRE Maths in 9 Classes, II Hours each Day & Three mock tests for AGRE. By: Satyadhar Joshi. http://onlineclasses.nanotechbiz.org /. Opening Ceremony on Subject Exam and Introduction to Subject Exam .

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New results in polarimetry of planetary thermospheric emissions: Earth and Jovian cases.

New results in polarimetry of planetary thermospheric emissions: Earth and Jovian cases. M. Barthelemy (1), J. Lilensten (1), C. Simon (2), H. Lamy(2), G Gronoff (3), H. Menager (1), S. Miller (4), M. Lystrup (5), H. Rothkael (6), J. Moen (7). IPAG, France BIRA-IASB, Belgium

261 views • 17 slides

Surface characterization of C-, Si- and Ge-containing polymer backbones

Surface characterization of C-, Si- and Ge-containing polymer backbones. N. Sukumar Curt M. Breneman Rensselaer Polytechnic Institute. METHOD. Saturated: (-CH 2 -) 8 (-SiH 2 -) 8 (GeH 2 -) 8 (-SiF 2 -) 8 [-Si(CN) 2 -] 8 (-GeF 2 -) 8 [-Ge(CN) 2 -] 8. Unsaturated: (-CH=CH-) 4

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Written assignment ???? :

Written assignment ???? : . Receptive and productive skills. Weighting: 20%. Duration of formal writing: 2 hours maximum in one single session

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Research Project

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Model for B Site Ordering in PMN Eric Cockayne Benjamin P. Burton

Model for B Site Ordering in PMN Eric Cockayne Benjamin P. Burton Material Measurement Laboratory, NIST, Gaithersburg. Observed Cation Ordering in Various ABB'O 3 perovskites (Burton & Cockayne, PRB 60, R12542 (1999)). Randall & Bhalla (Jpn. J Appl. Phys. 29, 327 1990):

241 views • 14 slides

Hydrogen Trapping Interactions with Dislocations in Pd at Low Temperature

Dislocation in Pd + trapped H. Experimental Incoherent Inelastic Neutron Scattering Small-Angle Neutron Scattering Magnetic Susceptibility. Ab Initio Computations Relaxed Dislocation + H Binding Energetics Vibrational DOS. Low Temp. Hydride Formation?.

365 views • 14 slides

? k = 3 Forbidden Rotational Transitions in H 3 +

207 views • 13 slides

Simplified representation Fast Novel solvent model Extensible

Poing. A dynamic model of protein folding. Simplified representation Fast Novel solvent model Extensible. Poing. Small hydrophilic sidechain. structure simplification. Backbone C-alpha. Protein backbone. Large hydrophobic sidechain. Poing. linear elastic springs. Poing.

191 views • 8 slides