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Showing 1 - 4 of 4 matches in All Departments

Geometrical Derivatives of Energy Surfaces and Molecular Properties (Hardcover, 1986 ed.): Poul Jorgensen, Jack Simons Geometrical Derivatives of Energy Surfaces and Molecular Properties (Hardcover, 1986 ed.)
Poul Jorgensen, Jack Simons
R4,552 Discovery Miles 45 520 Ships in 10 - 15 working days

The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative merits of various strategies for deriving the requisite analyti cal expressions, for computing necessary integral derivatives and wave function parameter derivatives, and for efficiently coding these expres sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientists who have been instrumen tal in bringing this field to fruition as well as eminent scientists who have broad knowledge and experience in quantum chemistry in general."

Geometrical Derivatives of Energy Surfaces and Molecular Properties (Paperback, Softcover reprint of the original 1st ed.... Geometrical Derivatives of Energy Surfaces and Molecular Properties (Paperback, Softcover reprint of the original 1st ed. 1986)
Poul Jorgensen, Jack Simons
R4,612 Discovery Miles 46 120 Ships in 10 - 15 working days

The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied to chemical problems. This NATO Advanced Research Workshop focused on analyzing the re lative merits of various strategies for deriving the requisite analyti cal expressions, for computing necessary integral derivatives and wave function parameter derivatives, and for efficiently coding these expres sions on conventional scalar machines and vector-oriented computers. The participant list contained many scientists who have been instrumen tal in bringing this field to fruition as well as eminent scientists who have broad knowledge and experience in quantum chemistry in general."

The Connection (Paperback): Jack Simon-Stevens The Connection (Paperback)
Jack Simon-Stevens
R609 Discovery Miles 6 090 Ships in 10 - 15 working days

1938. Nazi Germany forms an undercover connection with a British crime syndicate. A fortune is made stealing from refugees and for forty-six years, remains undiscovered. Then, a hidden document from the syndicate's past hangs on the verge of being exposed... 1984. The first cellular phone system in the U.K is on countdown to go live. An electronics group analyst returns from New York, assigned to monitor this questionable start-up. An extraordinary coincidence and his connection with its staff, opens up surreal, magical relationships, and a powder keg of past secrets and vengeance, is on the road to destroying the nation. As the first cell phones go live in Britain, they become the only chance to save it...

Create Your Culture - How to Live a Happy Life Follow Your Dreams Turn Ideas Into Reality (Paperback): Jack Simon Create Your Culture - How to Live a Happy Life Follow Your Dreams Turn Ideas Into Reality (Paperback)
Jack Simon
R306 R282 Discovery Miles 2 820 Save R24 (8%) Ships in 10 - 15 working days
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