Relaxation of Optically Excitedp-Nitroaniline:  Semiempirical Quantum-Chemical Calculations Compared to Femtosecond Experimental Results

2000 ◽  
Vol 104 (49) ◽  
pp. 11486-11496 ◽  
Author(s):  
Vadim M. Farztdinov ◽  
Roland Schanz ◽  
Sergey A. Kovalenko ◽  
Nikolaus P. Ernsting
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Experimental Results ◽  
Semiempirical Quantum Chemical Calculations

NANOPACK: Parallel codes for semiempirical quantum chemical calculations of large systems in thesp- andspd-basis

2002 ◽  
Vol 88 (4) ◽  
pp. 449-462 ◽  
Author(s):  
Parvaz K. Berzigiyarov ◽  
Valentin A. Zayets ◽  
Ilya Ya. Ginzburg ◽  
Vladimir F. Razumov ◽  
Elena F. Sheka
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Large Systems ◽  
Semiempirical Quantum Chemical Calculations

The Electronic and Non-linear Optical Properties of Oxo-titanium Phthalocyanines

1999 ◽  
Vol 03 (05) ◽  
pp. 331-338 ◽  
Author(s):  
FRYAD HENARI ◽  
ANDREW DAVEY ◽  
WERNER BLAU ◽  
P. HAISCH ◽  
M. HANACK
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Non Linear ◽  
Linear Behaviour ◽  
Linear Optical Properties ◽  
Linear Optical ◽  
Semiempirical Quantum Chemical Calculations

The valence electronic properties of some unsubstituted and peripherally substituted oxo-titanium phthalocyanines are reported. Semiempirical quantum chemical calculations show that the nature of peripheral substituents has a strong bearing on the valence electronic properties, including the state dipole moments and absorption wavelength. The non-linear optical response was measured around the the Q-band resonance. The effect of different substituents and substitution patterns on the non-linear behaviour of the samples was determined. The combined results suggest that tuning of electronic and optical properties is effectively achieved by functionalization of the edges of the conjugated ring.

ADSORPTION MODELING OF POLYDIMETHYLSILOXANE ON SILICA: SEMIEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS

1997 ◽  
Vol 04 (05) ◽  
pp. 879-883 ◽  
Author(s):  
E. A. NIKITINA ◽  
V. D. KHAVRYUTCHENKO ◽  
E. F. SHEKA ◽  
W. H. BARTHEL ◽  
J. WEIS
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Adsorption Modeling ◽  
Semiempirical Quantum Chemical Calculations
Sign in / Sign up

Export Citation Format

Share Document