Polymer Optical Constants from Long-Range Corrected DFT Calculations

2016 ◽  
Vol 120 (9) ◽  
pp. 2507-2516 ◽  
Author(s):  
Shintaro Maekawa ◽  
Krzysztof Moorthi
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Optical Constants

scholarly journals Long-Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes

ChemPhysChem ◽  
2018 ◽  
Vol 19 (12) ◽  
pp. 1537-1546 ◽  
Author(s):  
Mahesh S. Kodikara ◽  
Rob Stranger ◽  
Mark G. Humphrey
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Excitation Energies

scholarly journals Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations

2018 ◽  
Vol 1157 ◽  
pp. 434-443 ◽  
Author(s):  
Leandro Trupp ◽  
Sergio L. Laurella ◽  
M. Cristina Tettamanzi ◽  
Beatriz C. Barja ◽  
Andrea C. Bruttomesso
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Nmr Assignment ◽  
Conformational Study ◽  
Troger's Base

Long-range correlations in investigated by DFT calculations and electron holography

2010 ◽  
Vol 110 (5) ◽  
pp. 400-410 ◽  
Author(s):  
Falk Röder ◽  
Axel Lubk ◽  
Hannes Lichte ◽  
Thomas Bredow ◽  
Wentao Yu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Electron Holography ◽  
Long Range Correlations

Polarizabilities from Long-Range Corrected DFT Calculations

2014 ◽  
Vol 59 (10) ◽  
pp. 3160-3166 ◽  
Author(s):  
Shintaro Maekawa ◽  
Krzysztof Moorthi
Keyword(s):  
Dft Calculations ◽  
Long Range

scholarly journals Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

2011 ◽  
Vol 17 (11) ◽  
pp. 3025-3025
Author(s):  
Mikołaj M. Mikołajczyk ◽  
Robert Zaleśny ◽  
Żaneta Czyżnikowska ◽  
Petr Toman ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Long Range ◽  
Metal Free ◽  
Transfer Integrals

scholarly journals Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes

2010 ◽  
Vol 17 (9) ◽  
pp. 2143-2149 ◽  
Author(s):  
Mikołaj M. Mikołajczyk ◽  
Robert Zaleśny ◽  
Żaneta Czyżnikowska ◽  
Petr Toman ◽  
Jerzy Leszczynski ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Long Range ◽  
Metal Free ◽  
Transfer Integrals

One-bond and long-range coupling constants of substituted 2-cyanopyridines. GIAO/DFT calculations of proton and carbon chemical shifts and coupling constants

2006 ◽  
Vol 783 (1-3) ◽  
pp. 191-203 ◽  
Author(s):  
Alan R. Katritzky ◽  
Novruz G. Akhmedov ◽  
Alâattin Güven ◽  
Eric F.V. Scriven ◽  
Suman Majumder ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Long Range ◽  
Chemical Shifts ◽  
Coupling Constants

An experimental and theoretical study of intramolecular regioselective oxidations of 6-substituted 2,3-dimethylquinoxaline derivatives

2016 ◽  
Vol 40 (6) ◽  
pp. 5501-5515 ◽  
Author(s):  
Javier Peralta-Cruz ◽  
Mónica Díaz-Fernández ◽  
Alberto Ávila-Castro ◽  
David Ortegón-Reyna ◽  
Armando Ariza-Castolo
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Long Range ◽  
Theoretical Study ◽  
Substituent Effects

The long-range substituent effects on the Riley reaction mechanism were determined by NMR and DFT calculations.

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