Computational Chemistry and Molecular Modeling: Principles by K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

By K. I. Ramachandran, Gopakumar Deepa, Krishnan Namboori

The distance among introductory point textbooks and hugely really good monographs is stuffed by way of this contemporary textbook. It presents in a single accomplished quantity the in-depth theoretical historical past for molecular modeling and certain descriptions of the functions in chemistry and similar fields like drug layout, molecular sciences, biomedical, polymer and fabrics engineering. distinctive chapters on simple arithmetic and using respective software program instruments are incorporated. various numerical examples, routines and explanatory illustrations in addition to an internet site with software instruments ( help the scholars and lecturers.

Quality: Vector, Searchable, Bookmarked

Show description

Read Online or Download Computational Chemistry and Molecular Modeling: Principles and Applications PDF

Similar science books

The Blind Spot: Science and the Crisis of Uncertainty

In today's unpredictable and chaotic international, we glance to technological know-how to supply simple task and answers--and usually blame it whilst issues get it wrong. The Blind Spot unearths why our religion in clinical sure bet is a deadly phantasm, and the way purely via embracing science's inherent ambiguities and paradoxes will we really relish its attractiveness and harness its strength.

Volcanoes: Global Perspectives

Volcanoes are crucial parts within the soft worldwide stability of elemental forces that govern either the dynamic evolution of the Earth and the character of existence itself. with no volcanic job, existence as we all know it should no longer exist on our planet. even though attractive to behold, volcanoes also are in all likelihood damaging, and realizing their nature is necessary to avoid significant death sooner or later.

The Legacy of Albert Einstein: A Collection of Essays in Celebration of the Year of Physics

This quintessential quantity features a compendium of articles overlaying an enormous variety of themes in physics which have been started or stimulated through the works of Albert Einstein: exact relativity, quantum conception, statistical physics, condensed subject physics, basic relativity, geometry, cosmology and unified box idea.


First released with the name computer in 2006 through Samleren GB-forlagene A/S, København 2006

A mind-bending delusion of technological know-how, philosophy, artwork, background, and love. Fifty-five million years in the past, in the course of the early Eocene interval, a unexpected burst of lightning apprehensive a herd of small prehistoric horses. within the resulting panic, one of many horses, a five-year-old mare no greater than a fox terrier, fell right into a lake and drowned. On June twenty third, 1975, in Austin, Texas, a drop of oil combusted in a motor vehicle engine. This tiny explosion occurred simply because the Ford Pinto, pushed by means of a one-armed hitchhiker named Jimmy, pulled into the car parking zone of the trees Creek flats, domestic to the younger girl within the passenger seat, a twenty-two-year-old biology pupil named Clarissa Sanders.

Machine is the tale of the hidden connections among those possible unrelated occasions. Omnivorous in its pursuit of information? each one in every of its eighty-eight pages a bold mix of truth and fiction, technological know-how and paintings? this brief novel relentlessly pursues one in every of life's nice mysteries: the place does destiny finish and accident commence?

Extra resources for Computational Chemistry and Molecular Modeling: Principles and Applications

Sample text

Must be finite everywhere. It must approach zero at infinite distance. ψ must be single-valued. Solutions that do not satisfy these properties do not generally correspond to physically realizable circumstances. These permitted solutions to the equation are called eigenfunctions. Each permitted solution corresponds to a definite energy state and is known as orbital. The electron orbitals in atoms are called atomic orbitals, while those in a molecule are called molecular orbitals. A typical quantum mechanical problem consists of the following steps: 1.

It can be proven that the product of any two operations gives rise to one of the operations in the group. This is illustrated in the multiplication table for the symmetry operation of water (C2vpointgroup). 5). For example, we have seen that σxzC2 = σyz . 9 Irreducible Representations We have seen that for water in the equilibrium geometry, four symmetry operations ˆ Cˆ2 , σˆ (x,z) , and σˆ (y,z) . By Mulliken’s convention (the standard conare possible, E, vention), the molecular plane is assigned the (y, z) plane.

V. D. Maiboroda, S. G. Maksimova, and Yu. G. Orlik, Solution of Problems in Chemistry Using Programmable Microcalculators, Izd. Universitetskoe, Minsk, USSR, 1988. 6. Kenneth L. Ratzlaff, Introduction to Computer-Assisted Experimentations, Wiley-Interscience, New York, 1988. 7. K. Ebert, H. Ederer, and T. L. Isenhour, Computer Applications in Chemistry. An Introduction for PC Users, With Two Diskettes in BASIC and PASCAL, VCH, Weinheim, 1989. 8. Josef Brandt and Ivar K. Ugi, Computer Applications in Chemical Research and Education, Huethig Verlag, Heidelberg, 1989.

Download PDF sample

Rated 4.43 of 5 – based on 20 votes
Posted In CategoriesScience