Integrated Methods: Applications in Quantum Chemistry

Book · Wed Mar 31 00:00:00 EST 2004

OSTI ID:959231

Irle, Stephen; Morokuma, Keiji

Authors introduce quantum chemical methods applicable to extended molecular systems or parts of them, describe in short the theory behind integrated methods, and discuss their applications to the most recognizable areas of nanochemistry (fullerenes, nanotubes, and silica- based nanosystems).

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 959231
• Resource Relation: Related Information: Dekker Encyclopedia of Nanoscience and Nanotechnology, 1:1467 - 1481
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
FULLERENES
NANOTUBES
SILICA
CALCULATION METHODS
Large-scale electronic structure methods
Hybrid methods
Integrated methods
QM/MM
ONIOM
Quantum chemical molecular dynamics
Fullerene and carbon nanotube quantum chemistry
Silicon cluster chemistry
Bond breaking and binding energies
Theoretical treatment of large molecules
Van der Waals complexes
Electronically excited states of large molecules
Environmental Molecular Sciences Laboratory