'Electron density' presentation slideshows

Electron density - PowerPoint PPT Presentation


Get a diamond anvil cell

Get a diamond anvil cell

experimental methods. computational methods. Get an ab initio software package. Get a diamond anvil cell. Get time on a supercomputer. Get beamtime on a synchrotron. Input your structure. Choose pseudos, XCs. Load your cell. Put medium. Go to synchrotron. Go to supercomputer.

By Leo
(194 views)

V10 – Protein structures

V10 – Protein structures

V10 – Protein structures. Program for today: - Structures from p rotein X- ray crystallography - Statistics of protein structures - Statistical potentials. X-ray crystallography. X-rays are electromagnetic waves in the ultra short (“hard”) regime with wavelengths on the order of 0.1 nm.

By nerys
(154 views)

Effective Nuclear Charge

Effective Nuclear Charge

Effective Nuclear Charge. Weston Conner. Background Knowledge. Outer electrons are attracted to the nucleus. Coulomb’s law of attraction indicates that the strength of the interaction between two electrical charges depends on the magnitude of the charges and the distance between them.

By brice
(302 views)

Quantum Mechanics Calculations II

Quantum Mechanics Calculations II

Quantum Mechanics Calculations II. Noel M. O’Boyle. Apr 2010 Postgrad course on Comp Chem. Overview of QM methods. Molecular mechanics. Quantum mechanics (wavefunction). Quantum mechanics (electron density). Including correlation HF (“ ab initio”) Semi-empirical. DFT.

By elwyn
(258 views)

Unit 6 – Redox Reactions and Electrochemistry

Unit 6 – Redox Reactions and Electrochemistry

Unit 6 – Redox Reactions and Electrochemistry. Redox reactions involve a transfer of electron density from one atom to another. Two common examples include the formation of salt and the formation of water:. 2 Na + Cl 2  2 NaCl & 2H 2 + O 2  2H 2 O .

By etan
(216 views)

S N 1 and S N 2 Reactions

S N 1 and S N 2 Reactions

S N 1 and S N 2 Reactions. S N 1 and S N 2 Reactions. S N 1 and S N 2 Reactions. Do not occur with vinyl halides or aryl halides. Consider the carbocation formed for S N 1. Consider the backside attack for S N 2. Elimination Reactions.

By cassia
(211 views)

Intermolecular Attractions & the Properties of Liquids & Solids CHAPTER 12

Intermolecular Attractions & the Properties of Liquids & Solids CHAPTER 12

Intermolecular Attractions & the Properties of Liquids & Solids CHAPTER 12 Chemistry: The Molecular Nature of Matter, 6 th edition By Jesperson , Brady, & Hyslop. CHAPTER 12 Intermolecular Attractions & the Properties of Liquids & Solids.

By cate
(228 views)

Electronic Structure of Atoms

Electronic Structure of Atoms

Electronic Structure of Atoms. Chapter 6 BLB 12 th. The Periodic Table: the key to electronic structure. Expectations. Work with wavelength, frequency, and energy of electromagnetic radiation. Know the order (energy and wavelength) of the regions in the electromagnetic spectrum.

By kasen
(110 views)

THE CHEMISTRY OF AMINES

THE CHEMISTRY OF AMINES

THE CHEMISTRY OF AMINES. AMINES. CONTENTS Structure and classification Nomenclature Physical properties Basic properties Preparation of amines Reactions of amines. H. H. R. R. R N :. R N :. R N :. +. R N R. H. R. R. R. STRUCTURE & CLASSIFICATION.

By duante
(162 views)

Bromination as a tool for structure determination

Bromination as a tool for structure determination

Bromination as a tool for structure determination. Experimental:. Dissolve the sample in DCM (1 mL) Add dropwise a 1% bromine solution of DCM Positive test, if red color disappears . Conclusion:. The sample contains a multiple bond, which undergoes bromination. Hypothesis:.

By ruana
(132 views)

Substituted Benzenes

Substituted Benzenes

Substituted Benzenes. p 6 *. p 4 *. p 5 *. p 2. p 3. p 1. Symmetry and selection rules limit actual transitions: ~185 nm ( e ~60,000), “primary band” or “E band” ~204 nm ( e ~8,000), “second primary band” or “K band” ~256 nm ( e ~200), “secondary band” or “B band”. Substituted Benzenes.

By love
(133 views)

MEES

MEES

MEES . Solar Observatory . Location . The University of Hawaii . About. 3,054 meters (approximately 10,000 feet) above sea level. It is used for many different purposes other than a solar observatory However the Heliophysics section is loacted in Haleakala, Hawaii.

By peggy
(161 views)

Recent results from the Australian Plasma Fusion Research Facility

Recent results from the Australian Plasma Fusion Research Facility

Recent results from the Australian Plasma Fusion Research Facility.

By herbst
(81 views)

Catalog

Catalog

Catalog. 1. Check the radiation damage. 1. Import multiple ACSII of output files of each frame and combined data. 2. Plot all curves in a graph. 3. Check the low-q region in the all profiles. If all profiles are overlapped well at low-q region, no radiation damage occurs .

By evers
(122 views)

Arenes

Arenes

Arenes. Molecules that contain a benzene ring because they are derivatives of benzene. Comparing reactions. Examples of Arenes : . Methylbenzene. Methoxybenzene. Methylbenzene (also known as Toluene). The methyl group pushes electrons towards the benzene ring

By winona
(206 views)

Welcome to Chemistry 1010 Prepare For The Ride Of Your Life

Welcome to Chemistry 1010 Prepare For The Ride Of Your Life

Welcome to Chemistry 1010 Prepare For The Ride Of Your Life. Syllabus. Ohh Man, Do WE Have To Have A Grade???. The Text Book. This Book will be an integral Part of the course. Test and Quiz material will come from the reading along with the class lectures. Where Do You Find Chemistry?.

By august
(85 views)

Covalent Bonding – VSEPR Theory

Covalent Bonding – VSEPR Theory

Covalent Bonding – VSEPR Theory. Chem -To-Go Lesson 19 Unit 4. Three-Dimensional. Actual bond angles = 109.5˚. Valence Shell Electron Pair Repulsion Theory Areas of electron density repel each other and spread out as far as possible in 3-dimensions . Predicting 3-d Shape & angles.

By rumer
(109 views)

Calculation for XANES and XAFS: Part II. Density Functional Theory

Calculation for XANES and XAFS: Part II. Density Functional Theory

Calculation for XANES and XAFS: Part II. Density Functional Theory. Y. M. Yiu Sham’s Group Meeting (Nov. 6, 2013). WIEN2k. Density Functional Theory: Computer code (wien2k) Local Density Approximation. Generalized Gradient Approximation. MBJ ( Modified Becke -Johnson) exchange potential.

By tekli
(317 views)

Intermolecular Forces and Intramolecular Forces

Intermolecular Forces and Intramolecular Forces

Intermolecular Forces and Intramolecular Forces. Chapter 6.2. Definitions. Intermolecular: T he forces that bond molecules to each other. Intramolecular: T he forces that bond atoms to each other within a molecule. Intramolecular Vs. Intermolecular Forces.

By tyne
(203 views)

Scattering Theory - Correlation

Scattering Theory - Correlation

Scattering Theory - Correlation. (Read Roe, section 1.5) Normalized amplitude for multiple atom types: A( q ) =   b j exp(-i q r ). j. Scattering Theory - Correlation. (Read Roe, section 1.5) Normalized amplitude for multiple atom types: A( q ) =   b j exp(-i q r )

By ember
(74 views)

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