Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields (Englisch)
Nationallizenz
- Neue Suche nach: Stephens, P. J.
- Neue Suche nach: Devlin, F. J.
- Neue Suche nach: Chabalowski, C. F.
- Neue Suche nach: Frisch, M. J.
- Neue Suche nach: Stephens, P. J.
- Neue Suche nach: Devlin, F. J.
- Neue Suche nach: Chabalowski, C. F.
- Neue Suche nach: Frisch, M. J.
In:
The Journal of Physical Chemistry
;
98
, 45
;
11623-11627
;
1994
-
ISSN:
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
-
Weitere Titelangaben:J. Phys. Chem.
-
Beteiligte:Stephens, P. J. ( Autor:in ) / Devlin, F. J. ( Autor:in ) / Chabalowski, C. F. ( Autor:in ) / Frisch, M. J. ( Autor:in )
-
Erschienen in:The Journal of Physical Chemistry ; 98, 45 ; 11623-11627
-
Verlag:
- Neue Suche nach: American Chemical Society
-
Erscheinungsdatum:01.11.1994
-
ISSN:
-
Coden:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Datenquelle:
Inhaltsverzeichnis – Band 98, Ausgabe 45
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 11623
-
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force FieldsStephens, P. J. / Devlin, F. J. / Chabalowski, C. F. / Frisch, M. J. et al. | 1994
- 11628
-
Evidence for a Nonclassical Structure of a 1,6-Methano[10]annulene: A Cryogenic 13C CPMAS NMR Study of the 11,11-Dimethyl DerivativeDorn, H. C. / Yannoni, C. S. / Limbach, Hans-Heinrich / Vogel, Emanuel et al. | 1994
- 11630
-
Methylhydrazine Reactions with O+ and Other Ions at Hyperthermal Collision EnergiesGardner, James A. / Dressler, Rainer A. / Salter, Richard H. et al. | 1994
- 11637
-
Flow Tube Kinetic Study of Mo and Mo2 ReactivityLian, L. / Mitchell, S. A. / Rayner, D. M. et al. | 1994
- 11648
-
Energy Flow from Solute to Solvent Probed by Femtosecond IR Spectroscopy: Malachite Green and Heme Protein SolutionsLian, Tianquan / Locke, Bruce / Kholodenko, Yuriy / Hochstrasser, Robin M. et al. | 1994
- 11657
-
ENDOR and ESEEM of a Non-Kramers Doublet in an Integer-Spin SystemHoffman, Brian M. et al. | 1994
- 11666
-
An iron-carbonyl derivative of C60 examined with Moessbauer spectroscopyChristides, C. / Devlin, E. / Simopoulos, A. / Meidine, M. F. / Evans, D. J. / Paul, R. L. et al. | 1994
- 11666
-
An Iron--Carbonyl Derivative of C60 Examined with Mössbauer SpectroscopyChristides, C. et al. | 1994
- 11669
-
Theoretical Study of the Conformation and Second-Order Hyperpolarizability of Substituted PhenylpolyacetylenesMatsuzawa, Nobuyuki / Dixon, David A. et al. | 1994
- 11677
-
Theoretical Prediction of the Hyperpolarizabilities for 4-AminoindoanilineMatsuzawa, Nobuyuki / Dixon, David A. et al. | 1994
- 11685
-
Charge Density Distributions, Interaction Energies, and Electrostatic Potentials of Hydrogen BondsLin, Kuan-Jiuh / Cheng, Ming-Chu / Wang, Yu et al. | 1994
- 11694
-
Determination of the Heats of Formation of FC(O)O and FC(O)OHDibble, Theodore S. / Francisco, Joseph S. et al. | 1994
- 11697
-
Nature of the Differential Electron Correlation in Three-Electron Bond Dissociations. Efficiency of a Simple Two-Configuration Valence Bond Method with Breathing OrbitalsHiberty, Philippe C. / Humbel, Stephane / Archirel, P. et al. | 1994
- 11705
-
A Theoretical Study of Spin Trapping by Nitrone: Trapping of Hydrogen, Methyl, Hydroxyl, and Peroxyl RadicalsBoyd, Susan L. / Boyd, Russell J. et al. | 1994
- 11714
-
Pyrene Radical Formation in Pulse Radiolysis of Liquid MethanolZhang, Guohong / Thomas, J. Kerry et al. | 1994
- 11719
-
Reductive Quenching of the Excited States of Ruthenium(II) Complexes Containing 2,2'-Bipyridine, 2,2'-Bipyrazine, and 2,2'-Bipyrimidine LigandsSun, Hai / Hoffman, Morton Z. et al. | 1994
- 11727
-
Low-Temperature Association Kinetics of CF2CH2+ with Parent NeutralFaulk, James D. / Dunbar, Robert C. et al. | 1994
- 11733
-
Ti3+ Defect Sites on TiO2(110): Production and Chemical Detection of Active SitesLu, G. / Linsebigler, A. / Yates, J. T. et al. | 1994
- 11733
-
Ti^3^+ Defect Sites on TiO~2(100): Production and Chemical Detection of Active SitesLu, G. / Linsebigler, A. / Yates, J. T. et al. | 1994
- 11739
-
Gauche Defects, Positional Disorder, Dislocations, and Slip Planes in Crystals of Long Methylene SequencesLiang, G. L. / Noid, D. W. / Sumpter, B. G. / Wunderlich, B. et al. | 1994
- 11745
-
Mechanism of Photosensitized Charge Injection from Organic Dyes Incorporated in Langmuir-Blodgett Films into SnO2Noukakis, Dimitri / Van der Auweraer, Mark / De Schryver, Frans C. et al. | 1994
- 11751
-
Self-Assembly of n-Alkanethiolate Monolayers on Silver Nanostructures: Determination of the Apparent Thickness of the Monolayer by Scanning Tunneling MicroscopyLi, Wenjie / Virtanen, Jorma A. / Penner, Reginald M. et al. | 1994
- 11756
-
Optical spectroscopy of thiazine and oxazine dyes in the cages of hydrated and dehydrated faujasite-type zeolites: molecular dynamics in a nanostructured environmentEhrl, M. / Kindervater, H. W. / Deeg, F. W. / Braeuchle, C. / Hoppe, R. et al. | 1994
- 11764
-
Oscillatory Dissolution of an Ionic Single Crystal Surface Observed with the Scanning Electrochemical MicroscopeMacpherson, Julie V. / Unwin, Patrick R. et al. | 1994
- 11771
-
Correlation of Frontier Orbital Positions and Conduction Type of Molecular Semiconductors As Derived from UPS in Combination with Electrical and Photoelectrochemical ExperimentsSchlettwein, D. / Armstrong, N. R. et al. | 1994
- 11780
-
Electronic Structure of Oligorylenes in Thin Solid FilmsSchmidt, A. / Armstrong, N. R. / Goeltner, C. / Muellen, K. et al. | 1994
- 11786
-
Conversion of Methyl Radicals to Methanol and Formaldehyde over Molybdenum Oxide CatalystsPak, Sergei / Rosynek, Michael P. / Lunsford, Jack H. et al. | 1994
- 11791
-
Voltammetric Investigation of the Transport of Metal Cations in Polyelectrolyte SolutionsCiszkowska, Malgorzata et al. | 1994
- 11791
-
Voltammetric Investigation of the Transport Metal Cations in Polyelectrolyte SolutionsCiszkowska, Malgorzata / Osteryoung, Janet G. et al. | 1994
- 11796
-
Thermodynamic, Structural, and Conductance Studies of Lithium Coronand Electrolytes Relevant to Lithium Battery TechnologyDanil de Namor, Angela F. / Llosa Tanco, Margot A. / Salomon, Mark / Ng, Joe C. Y. et al. | 1994
- 11803
-
Localization of Hydrons in Hydrogen Bonds Using Dipolar Solid State NMR SpectroscopyHoelger, Christof-G. / Limbach, Hans-Heinrich et al. | 1994