Chemistry Reference
In-Depth Information
112. J. I. Martinez, A. Castro, A. Rubio, and J. A. Alonso, J. Chem. Phys. , 125 , 074311 (2006).
Photoabsorption Spectra of Ti 8 C 12 Metallocarbohedrynes: Theoretical Spectroscopy within
Time-Dependent Density Functional Theory.
113. J. I. Martinez, A. Castro, A. Rubio, J. M. Poblet, and J. A. Alonso, Chem. Phys. Lett. ,
398 , 292 (2004). Calculation of
the Optical Spectrum of
the Ti 8 C 12 and V 8 C 12
Met-Cars.
114. J. Lalevee, X. Allonas, and P. Jacques, J. Mol. Struct. THEOCHEM , 767 , 143 (2006).
Electronic Distribution and Solvatochromism Investigation of a Model Radical (2,2,6,
6-Tetramethylpiperidine N -oxyl:tempo) through TD-DFT Calculations Including PCM
Solvation.
115. J. Neugebauer, M. J. Louwerse, E. J. Baerends, and T. A. Wesolowski, J. Chem. Phys. , 122 ,
094115 (2005). The Merits of the Frozen-Density Embedding Scheme to Model Solvato-
chromic Shifts.
116. A. Masternak, G. Wenska, J. Milecki, B. Skalski, and S. Franzen, J. Phys. Chem. A , 109 , 759
(2005). Solvatochromism of a Novel Betaine Dye Derived from Purine.
117. C. Zazza, A. Grandi, L. Bencivenni, and M. Aschi, J. Mol. Struct. THEOCHEM , 764 ,87
(2006). On the Performance of Gradient-Corrected Approximation Functional and Polariz-
able Continuum Model in the Study of 1,2,3-Triazine in Water.
118. A. Chakraborty, S. Kar, and N. Guchhait, Chem. Phys. , 324 , 733 (2006). Photophysical
Properties of trans-3-(4-Monomethylamino-phenyl)-acrylonitrile: Evidence of Twisted
Intramolecular Charge Transfer (TICT) Process.
119. J. Guthmuller and D. Simon, J. Chem. Phys. , 124 , 174502 (2006). Water Solvent Effect on
the First Hyperpolarizability of p -Nitrophenol and p -Nitrophenylphosphate: A Time-
Dependent Density Functional Study.
120. J. Sebek, Z. Kejik, and P. Bour, J. Phys. Chem. A , 110 , 4702 (2006). Geometry and Solvent
Dependence of the Electronic Spectra of the Amide Group and Consequences for Peptide
Circular Dichroism.
121. D. Jacquemin, E. A. Perpete, G. Scalmani, M. J. Frisch, M. Ciofini, and C. Adamo, Chem.
Phys. Lett. , 421 , 272 (2006). Absorption and Emission Spectra in Gas Phase and Solution
Using TD-DFT: Formaldehyde and Benzene as Case Studies.
122. G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys. ,
124 , 094107 (2006). Geometries and Properties of Excited States in the Gas Phase and in
Solution: Theory and Application of a Time-Dependent Density Functional Theory Polariz-
able Continuum Model.
123. L. Bernasconi, J. Blumberger, M. Sprik, and R. Vuilleumier, J. Chem. Phys. , 121 , 11885
(2004). Density Functional Calculation of the Electronic Absorption Spectrum of Cu þ and
Ag þ Aqua Ions.
124. B. C. Mort and J. Autschbach, J. Phys. Chem. A , 109 , 8617 (2005). Magnitude of Zero-Point
Vibrational Corrections to Optical Rotation in Rigid OrganicMolecules: A Time-Dependent
Density Functional Study.
125. P. J. Stephens, D. M. McCann, J. R. Cheeseman, and M. J. Frisch, Chirality , 17 , S52 (2005).
Determination of Absolute Configurations of Chiral Molecules Using Ab Initio Time-
Dependent Density Functional Theory Calculations of Optical Rotation: How Reliable
are Absolute Configurations Obtained for Molecules with Small Rotations?
126. M. Dierksen and S. Grimme, J. Chem. Phys. , 124 , 174301 (2006). A Theoretical Study of the
Chiroptical Properties of Molecules with Isotopically Engendered Chirality.
127. J. Autschbach, L. Jensen, G. C. Schatz, Y. C. E. Tse, and M. Krykunov, J. Phys. Chem. A , 110 ,
2461 (2006). Time-Dependent Density Functional Calculations of Optical Rotatory Dis-
persion Including Resonance Wavelengths as a Potentially Useful Tool for Determining
Absolute Configurations of Chiral Molecules.
128. F. E. Jorge, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. , 127 , 975 (2005). On the Origin
of Optical Activity in tris-Diamine Complexes of Co(III) and Rh(III): A Simple Model Based
on Time-Dependent Density Function Theory.
Search WWH ::




Custom Search