Computational Methods for Large Molecules and Localized States in Solids | Proceedings of a Symposium, Held May 15-17, 1972, at the IBM Research Laboratory, San Jose, California

Editore

Springer

Data di pubblicazione

2012

Lingua

Inglese

ISBN 10

1468420151

ISBN 13

9781468420159

Rilegatura

Taschenbuch

Condizione

Neu

Dimensioni

Peso

771 grammi

Cataloghi dei venditori

B�cher

Descrizione articolo

Riassunto

During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local� ized states in solids. Various semi-empirical and first-principles methods well known in quantum chemistry have been applied with considerable success to ever larger and more complex molecules, including some of biological importance, as well as to selected solid state problems involving localized electronic states. In� creasingly, solid state physicists are adopting a molecular point of view in attempting to understand the nature of electronic states associated with (a) isolated structural and chemical defects in solids; (b) surfaces and interfaces; and (c) bulk disordered solids, most notably amorphous semiconductors. Moreover, many concepts and methods already widely used in solid state physics are being adapted to molecular problems. These adaptations include pseudopotentials, statistical exchange approxi� mations, muffin-tin model potentials, and multiple scattering and cellular methods. In addition, many new approaches are being de� vised to deal with progressively more complex molecular and local� ized electronic state problems.

Contenuti

Welcoming Remarks.- 1. Scientific Challenges I.- Introductory Remarks.- Quantum Chemistry. Theory of Geometries and Energies of Small Molecules.- Organic Transition States.- Solid State Concepts in Radiation Chemistry and Biology.- Molecular Modeling by Computer.- 2. Scientific Challenges II.- Introductory Remarks.- Structural Characteristics and Electronic States of Hemoglobin.- Molecular Theory of Nucleation.- 3. Computational Methods I.- Approximations for Large-Molecule Calculations.- AB Initio Computation of Molecular Structures Through Configuration Interaction.- Approximate Methods in Quantum Chemistry.- LCAO-MO Cluster Model for Localized States in Covalent Solids.- Description of Molecules in Terms of Localized Orbitals.- 4. Computational Methods II.- Introductory Remarks.- The SCF-X? Scattered-Wave Method.- The Orbital Correction Method.- Panel Discussion on Computational Methods.- AB Initio SCF Calculations of the Carbazole and 2,4,7-Trinitro-9-Fluorenone (TNF) Molecules.- 5. Localized States and Disordered Solids I.- Surface States and Leed.- Wannier Functions.- Developments in Localized Pseudopotential Methods.- Localized Defects in Semiconductors.- Transmission of Electrons Through a Disordered Array of Potentials.- 6. Localized States and Disordered Solids II.- Introductory Remarks.- Electronic Structure of Amorphous Semiconductors.- Some Polytypes of Germanium and a Tight Binding Model for the Electronic Structure of Amorphous Solids.- Coexistence of Localized and Extended States?.- Cluster Scattering in Amorphous Semiconductors and Liquid Metals.- Properties of Localized States in Disordered Materials.- 7. Banquet Speech.- Are There Cults of Theoreticians?.- 8. Symposium Summary.- Summary and Concluding Remarks.- List of Contributors.

Le informazioni nella sezione "Su questo libro" possono far riferimento a edizioni diverse di questo titolo.

Descrizione libreria

preigu betreibt einen Onlineversandhandel mit �ber 1 Mio. Produkten in verschiedenen Sortimenten. Das Kernsortiment besteht aus B�chern, Medien und Spielwaren. Ein gelungenes Einkaufserlebnis ist das Ziel einer jeden Bestellung bei preigu, denn der Kunde und seine Zufriedenheit stehen an erster Stelle. preigu setzt daher auf einen kompetenten Kundenservice, funktionierende Prozesse und schnelle Reaktion.

Visita la pagina della libreria

Informazioni sull?azienda del venditore

preigu GmbH & Co. KG
Lengericher Landstra�e 19, Osnabr�ck, 49078, Germany

Condizioni di vendita e spedizione

Condizioni di vendita

Standard Business Terms and customer information / data protection declaration / battery disposal

I. Standard business terms

� 1 Basic provisions

(1) The following terms and conditions of business apply for all contracts concluded with us as the supplier (preigu GmbH & Co. KG) via the websites AbeBooks and/or ZVAB. Unless otherwise agreed, the inclusion of your own terms and conditions is explicitly rejected.

(2) A ?consumer' in the sense of the following regulations is every natural person who ...

Ulteriori informazioni

Diritto di recesso

Instructions for revocation

Revocation right for consumers
(A ‘consumer' is any natural person who concludes a legal transaction which, to an overwhelming extent, cannot be attributed to either his commercial or independent professional activities.)

Instructions for revocation

Revocation right
You have the right to revoke this contract within 14 days without specifying any reasons.
The revocation period is 14 days with effect from the day,

on which you or a third party nominated by you, which is not the carrier, had taken possession of the products, provided you had ordered one or more products within the scope of a standard order and this/these product/products is/are delivered uniformly;
on which you or a third party nominated by you, which is not the carrier, had taken possession of the last product, provided you had ordered several products within the scope of a standard order and these products are delivered separately;
on which you or a third party nominated by you, which is not the carrier, had taken possession of the last part delivery or the last unit, provided you had ordered a product, which is delivered in several part deliveries or units;

To exercise your right of withdrawal, you must inform us (preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabr�ck, Telephone number: +49 (0) 541 / 580 72 84, E-Mail address: mail@preigu.de) by means of a clear declaration (e.g. a letter sent by post, or an e-mail) of your decision to withdraw from this contract. You can use the attached model withdrawal form for this purpose, which is, however, not mandatory.

In order to safeguard the revocation period, it is sufficient that you send the notification about the exercise of the revocation right before the expiry of the revocation period.

Consequences of the revocation

If you revoke this contract, we shall repay all the payments, which we received from you, including the delivery costs (with the exception of additional costs, which arise from that fact that you selected a form of delivery other than the most reasonable standard delivery offered by us), immediately and at the latest within 14 days from the day on which we received the notification about the revocation of this contract from you. We use the same means of payment, which you had originally used during the original transaction, for this repayment unless expressly agreed otherwise with you; you will not be charged any fees owing to this repayment.

We can refuse the repayment until the products are returned to us or until you have furnished evidence that you have sent the products back to us, depending on whichever is earlier.

You must return or transfer the products to us immediately and, in any case, at the latest within 14 days with effect from the day on which you inform us of the revocation of this contract. The deadline is maintained if you send the products before the expiry of the 14 day deadline.

You bear the direct costs for returning the products.

You must pay for any depreciation of the products only if this depreciation can be attributed to any handling with you that was not necessary for checking the condition, features and functionality of the products.

Criteria for exclusion or expiry

The revocation right is not available for contracts

for delivery of products, which are not prefabricated and for whose manufacturing an individual selection or stipulation by the consumer is important or which are clearly tailored to the personal requirements of the consumer;
for delivery of products, which can spoil quickly or whose use-by date would be exceeded quickly;
for delivery of alcoholic drinks, whose price was agreed at the time of concluding the contract, which however can be delivered 30 days after the conclusion of the contract at the earliest and whose current value depends on the fluctuations in the market, on which the entrepreneur has no influence;
for delivery of newspapers, periodicals or magazines with the exception of subscription contracts. The revocation right expires prematurely in case of contracts
for delivery of sealed products, which are not suitable for return for reasons of health protection or hygiene if their seal has been removed after the delivery;
for delivery of products if they have been mixed inseparably with other goods after the delivery, owing to their condition;
for delivery of sound or video recording or computer software in a sealed package if the seal has been removed after the delivery.

Specimen - revocation form

(If you wish to revoke the contract, please fill up this form and send it back to us.)

To preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabr�ck, Email address: mail@preigu.de :
I/we () herewith revoke the contract concluded by me/ us () regarding the purchase of the following products ()/
the provision of the following service ()
Ordered on ()/ received on ()
Name of the consumer(s)
Address of the consumer(s)
Signature of the consumer(s) (only in case of a notification on paper)
Date

(*) Cross out the incorrect option.

Condizioni di spedizione

Tariffe di spedizione da Germania a U.S.A.

Tariffe di spedizione da Germania a U.S.A.
Quantit� dell?ordine	Da 60 a 60 giorni lavorativi	Da 60 a 60 giorni lavorativi
Primo articolo	EUR 70.00	EUR 70.00

I tempi di consegna sono stabiliti dai venditori e variano in base al corriere e al paese. Gli ordini che devono attraversare una dogana possono subire ritardi e spetta agli acquirenti pagare eventuali tariffe o dazi associati. I venditori possono contattarti in merito ad addebiti aggiuntivi dovuti a eventuali maggiorazioni dei costi di spedizione dei tuoi articoli.

Informazioni dettagliate sul venditore