ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other "layering" methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C. L.A. Curtiss, Books, Science and Nature, Computational Materials Chemistry: Methods and Applications Books>Science and Nature, Springer-Verlag/Sci-Tech/Trade

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ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C. New Textbooks>Trade Paperback>Science>Engineering>Chemical Engr, Springer Netherlands Core >1 >T

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2010, ISBN: 9048164974

[EAN: 9789048164974], Neubuch, [PU: Springer Okt 2010], This item is printed on demand - Print on Demand Titel. Neuware - As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other 'layering' methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C. 372 pp. Englisch

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ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other “layering” methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C. Books > Materials Science Soft cover, Springer Shop

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ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems. Some of these problem systems can be addressed using ONIOM or other "layering" methods, treating the primary region of interest with a CASMP2 or other multireference-based method, and treating the secondary region by a lower level of electronic structure theory or by use of a molecular mechanics method. ACKNOWLEDGEMENTS We wish to thank H. Jónsson, C. Sosa, D. Sorescu, P. Nachtigall, and T. -C. Books List_Books

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ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for cha… Meer...

ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for cha… Meer...

2010

## ISBN: 9048164974

[EAN: 9789048164974], Neubuch, [PU: Springer Okt 2010], This item is printed on demand - Print on Demand Titel. Neuware - As a result of the advancements in algorithms and the huge increa… Meer...

ISBN: 9789048164974

As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for cha… Meer...

ISBN: 9789048164974

auteur: | |

Titel: | |

ISBN: |

** Gedetalleerde informatie over het boek. - Computational Materials Chemistry: Methods and Applications L.A. Curtiss Editor**

EAN (ISBN-13): 9789048164974

ISBN (ISBN-10): 9048164974

Gebonden uitgave

pocket book

Verschijningsjaar: 2010

Uitgever: Springer Netherlands Core >1 >T

384 Bladzijden

Gewicht: 0,610 kg

Taal: eng/Englisch

Boek bevindt zich in het datenbestand sinds 2012-05-25T20:55:06+02:00 (Amsterdam)

Detailpagina laatst gewijzigd op 2020-12-14T11:30:47+01:00 (Amsterdam)

ISBN/EAN: 9789048164974

ISBN - alternatieve schrijfwijzen:

90-481-6497-4, 978-90-481-6497-4

### Gegevens van de uitgever

Auteur: L.A. Curtiss; M.S. Gordon

Titel: Computational Materials Chemistry - Methods and Applications

Uitgeverij: Springer; Springer Netherland

372 Bladzijden

Verschijningsjaar: 2010-10-19

Dordrecht; NL

Gedrukt / Gemaakt in

Gewicht: 0,612 kg

Taal: Engels

139,99 € (DE)

143,91 € (AT)

154,50 CHF (CH)

POD

BC; Previously published in hardcover; Hardcover, Softcover / Technik/Maschinenbau, Fertigungstechnik; Materialwissenschaft; chemistry; nanoscience; polymer; polymer chemistry; surfaces; B; Materials Science, general; Polymer Sciences; Materials Science; Polymers; Chemistry and Materials Science; Polymerchemie; BB

Using Quantum Calculations of NMR Properties to Elucidate Local and Mid-Range Structures in Amorphous Oxides, Nitrides and Aluminosilicates.- Molecular Modeling of Poly(Ethylene Oxide) Melts and Poly(Ethylene Oxide)-Based Polymer Electrolytes.- Nanostructure Formation and Relaxation in Metal(100) Homoepitaxial Thin Films: Atomistic and Continuum Modeling.- Theoretical Studies of Silicon Surface Reactions with Main Group Absorbates.- Quantum-Chemical Studies of Molecular Reactivity in Nanoporous Materials.- Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces.- Theoretical Studies of Growth Reactions on Diamond Surfaces.- Charge Injection in Molecular Devices — Order Effects.### Andere boeken die eventueel grote overeenkomsten met dit boek kunnen hebben:

### Laatste soortgelijke boek:

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- 9781402017674 Computational Materials Chemistry: Methods and Applications (L.A. Curtiss; M.S. Gordon)
- 9781402021176 Computational Materials Chemistry: Methods and Applications (Bioelectric Engineering) (Curtiss, L.A.; Gordon, M.S.)

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