Density functional theory (519 Ergebnisse)

Hardcover. Zustand: Sehr gut. XIV, 182 S.; Ill. Very good. Shrink wrapped. Sprache: Englisch Gewicht in Gramm: 570.

Paperback. Zustand: Very Good. The book has been read, but is in excellent condition. Pages are intact and not marred by notes or highlighting. The spine remains undamaged.

Zustand: New.

Paperback. Zustand: New.

Paperback. Zustand: Very Good. New York: Springer-Verlag, 1983. 301 pp. 24.5 x 16.5 cm. Stiff paper wrappers printed in ochre and brown with white and brown lettering. Slight bump and some light rubbing to spine. A few light spots of foxing to covers. Foxing to edges of text block. Mild to moderate age toning to interior, which is clean and unmarked. Binding firm and free from any creases or cracks. . Soft Cover. Very Good.…

Paperback. Zustand: Brand New. 48 pages. 8.25x5.50x0.25 inches. In Stock.

Zustand: New.

Zustand: Used. pp. 146.

Zustand: Very Good. *Price HAS BEEN REDUCED by 10% until Monday, Nov. 16 (weekend SALE item)* 187 pp., Hardcover, small hand stamp to front free endpaper else very good. - If you are reading this, this item is actually (physically) in our stock and ready for shipment once ordered. We are not bookjackers. Buyer is responsible for any additional duties, taxes, or fees required by recipient's country.…

Zustand: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

Zustand: Used. pp. 146.

24 x 16 cm. Zustand: Gut. Volume 12. VIII, 320 Seiten ; Mit zahlreichen Figuren und Tabellen Understanding Chemical Reactivity ; Innen sauberer, guter Zustand. Hardcover, Pappeinband, mit den üblichen Bibliotheks-Markierungen, Stempeln und Einträgen, innen wie außen, siehe Bilder. (Evtl. auch Kleber- und/oder Etikettenreste, sowie -abdrücke durch abgelöste Bibliotheksschilder). Einband sehr gut erhalten. In Englisch. B09-02-05F|S91 Sprache: Englisch Gewicht in Gramm: 625.…

PAP. Zustand: New. New Book. Shipped from UK. Established seller since 2000.

Zustand: New. In English.

Zustand: New.

PAP. Zustand: New. New Book. Shipped from UK. Established seller since 2000.

Zustand: new.

Zustand: New. This is a Brand-new US Edition. This Item may be shipped from US or any other country as we have multiple locations worldwide.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Seminar paper from the year 2020 in the subject Chemistry - Bio-chemistry, , language: English, abstract: This study involved the assessment of the MNI2SX/Def2TZVP and the MNI2SX models to enhance the understanding of the structural composition of marine peptide Hemisterline derivatives A and B used in cancer treatment.The Conceptual Density Functional theory was used in the calculation of molecular properties of the system chemical descriptors during the study. Integration of the active molecular regions into their respective Fukui functions was used in the selection of radical, electrophilic, and nucleophilic attacks.Additionally, the proposed correlation between global hardness and the pKa was used as the basis of deriving accurate predictions for the pKa values while a homology technique was used in the prediction of bioactivity and bioavailability scores of the peptides under investigation.…

Paperback. Zustand: Very Good. 2. It's a well-cared-for item that has seen limited use. The item may show minor signs of wear. All the text is legible, with all pages included. It may have slight markings and/or highlighting.

Paperback. Zustand: Very Good. 2. It's a well-cared-for item that has seen limited use. The item may show minor signs of wear. All the text is legible, with all pages included. It may have slight markings and/or highlighting.

Zustand: As New. Unread book in perfect condition.

hardcover. Zustand: Very Good.

Paperback. Zustand: Brand New. In Stock.

Paperback. Zustand: New.

Hardcover. Zustand: Very Good. Zustand des Schutzumschlags: N/A. 1st Edition. xviii, 228pp, with diagrams, charts etc. in text. In laminated card covers. Tall 8vo. Very slightly pushed at spine ends else neat, clean, bright and tight throughout. A collection of papers and essays regarding electron density, density matrices and density functional theory. Hard to find title.…

Zustand: as new. Wie neu/Like new.

Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - Bachelor Thesis from the year 2017 in the subject Physics - Theoretical Physics, grade: 4.00, University of Gujrat, course: physics, language: English, abstract: In this thesis, the electronic and magnetic properties of Cr doped wurtzite ZnS were studied by means of most advanced theoretical approach density functional theory (DFT) using generalized gradient approximation (GGA) functional and its correction factor GGA+U. Calculations have shown that doping of chromium at cationic sites of wurtzite zinc sulphide results in formation of a p-type semiconductor. Addition of hubbard term in the system causes an increase in band gap value and creates a gap between spin up and spin down channels for 3d states of chromium atoms.Chromium doped ZnS possess half metallic character because of excess in majority spin carriers than minority ones. Hopping of electrons in anti-bonding states of chromium atoms refers to the ferromagnetic behavior of the material. Half metallicity and ferromagnetic nature of the chromium doped wurtzite zinc sulphide makes this material a best candidate to be used in the field of spintronics.For the past few decades, work in semiconductor field appears to be of substantial importance in industrial world and offers a new direction to upgrade the standards of life. This novel era of semi-conductors has remake the history of science with its groundbreaking technology and has proven to be an extensively emerging field to handle even single atoms and molecules for manipulation and fabrications. In the recent years, material science has open a new window towards applicability of semiconductor devices in electronics, spintronics and many other branches of science. Presently, II-VI materials have gain much value because of their broad range of applicability in advance fields of science. These elements involve transition metals like zinc, cadmium and nonmetals like oxygen, sulphur, selenium, tellurium. Due to their wide band gap, these compounds possess shorter wavelength and used in optoelectronic devices.…

Paperback. Zustand: Brand New. 286 pages. 9.50x6.75x1.00 inches. In Stock.

Zustand: New. pp. 259.