TAILIEUCHUNG - Ebook A guide to molecular mechanics and quantum chemical calculations (3e): Part 1

(BQ) Part 1 book "A guide to molecular mechanics and quantum chemical calculations" has contents: Potential energy surfaces, quantum chemical models, molecular mechanics models, graphical models, equilibrium geometries, reaction energies, equilibrium conformations,.and other contents. | CLICK TO VISIT A Guide to Molecular Mechanics and Quantum Chemical Calculations Warren J. Hehre WAVEFUNCTION Wavefunction, Inc. 18401 Von Karman Ave., Suite 370 Irvine, CA 92612 first page 1 3/21/03, 10:52 AM Copyright © 2003 by Wavefunction, Inc. All rights reserved in all countries. No part of this book may be reproduced in any form or by any electronic or mechanical means including information storage and retrieval systems without permission in writing from the publisher, except by a reviewer who may quote brief passages in a review. ISBN 1-890661-18-X Printed in the United States of America first page 2 3/21/03, 10:52 AM Acknowledgements This book derives from materials and experience accumulated at Wavefunction and Q-Chem over the past several years. Philip Klunzinger and Jurgen Schnitker at Wavefunction and Martin HeadGordon and Peter Gill at Q-Chem warrant special mention, but the book owes much to members of both companies, both past and present. Special thanks goes to Pamela Ohsan and Philip Keck for turning a “sloppy manuscript” into a finished book. first page 3 3/21/03, 10:52 AM first page 4 3/21/03, 10:52 AM To the memory of Edward James Hehre 1912-2002 mentor and loving father. first page 5 3/21/03, 10:52 .

• Toán học
• Molecular mechanics
• Quantum chemical calculations
• Potential energy surfaces
• Quantum chemical models
• Molecular mechanics models
• Graphical models
• Equilibrium geometries
• Dealing with flexible molecules
• Using transition state geometries
• Interpreting atomic charges
• Theoretical models
• Equilibrium conformations
• Kinetically controlled reactions
• Computational chemistry
• Fundamental principles
• Density functional theory
• Molecular dynamics
• Vietnam Journal of Mechanics
• Molecular dynamics extended finite element method
• Dynamic crack propagation
• Two dimensional computation
• The coupled model
• The energy transfer
• medical books
• Biomedical Electronics
• Medical Equipment
• Mechanics
• Molecular Transport
• Regulation
• Microcirculation
• DNA Mechanics
• DNA Topological Properties
• Enzymology
• quantum mechanics
• Rotational spectroscopy
• Molecular symmetry
• experimental methods
• Electromagnetic radiation
• molecules
• astrophysics
• nuclear physics
• atomic
• molecular spectroscopy
• solid state physics
• electronic engineering
• Adaptive Composite Materials
• Bionics Principles
• Abnormal Elasticity
• Moving Interfaces
• Composite Beams
• Report medicine
• traditional medicine
• scientific reports
• biochemical studies
• environmental medicine
• Crystal structure
• Tentative material
• Hydrogen Atom
• Many Electron Atoms
• Chemical Bonding
• Molecular Orbitals