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Computational Chemistry Lecture Note

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Name of Notes : – Computational Chemistry Lecture Note

Introduction

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. It is necessary because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.

Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity, or other spectroscopic quantities, and cross sections for collision with other particles.

The methods used cover both static and dynamic situations. In all cases, the computer time and other resources (such as memory and disk space) increase rapidly with the size of the system being studied. That system can be one molecule, a group of molecules, or a solid. Computational chemistry methods range from very approximate to highly accurate; the latter are usually feasible for small systems only. Ab initio methods are based entirely on quantum mechanics and basic physical constants. Other methods are called empirical or semi-empirical because they use additional empirical parameters.

Modules / Lectures

  • Module 1:Introductory Programming
  • Module 2:Ab inito methods and applications
  • Module 3:Classical Molecular Dynamics
  • Module 4:Classical Molecular Dynamics using Gromacs

Additional information

Product Name

Computational Chemistry Lecture Note

Product Size

8.65 MB

Format

File Format

File Category

DEPARTMENT/COURSE

Need For

College, Competition, Entrance, Exams, PSU, Semester, University

Product Type

Written By

Dr. Sanjoy Bandyopadhyay, Prof. B.L. Tembe, Prof. Dilip Kumar Maity, Prof. Shachi Gosavi, Prof. Shankar Prasad Bhattacharyya

Provided By

IIT Bombay

Uploaded By

Roop Chandra

Languages

English

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