Solvatochromic Shift of Brooker’s Merocyanine: Hartree–Fock Exchange in Time Dependent Density Functional Calculation and Hydrogen Bonding Effect

2014 ◽  
Vol 10 (10) ◽  
pp. 4535-4547 ◽  
Author(s):  
Takuya Wada ◽  
Hiroshi Nakano ◽  
Hirofumi Sato
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Calculation ◽  
Solvatochromic Shift ◽  
Hartree Fock ◽  
Bonding Effect ◽  
Hydrogen Bonding Effect ◽  
Brooker’S Merocyanine ◽  
Dependent Density

scholarly journals Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory

2018 ◽  
Vol 19 (8) ◽  
pp. 2346 ◽  
Author(s):  
Esko Makkonen ◽  
Patrick Rinke ◽  
Olga Lopez-Acevedo ◽  
Xi Chen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Dna Nanostructures ◽  
Exchange Correlation ◽  
Hartree Fock ◽  
Spurious Peak ◽  
20 Nm ◽  
Dependent Density

We report a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures. For the Ag + -mediated guanine tetramer, we found the maug-cc-pvdz basis set to be sufficient for calculating electronic circular dichroism (ECD) spectra. Our calculations further show that the B3LYP, CAM-B3LYP, B3LYP*, and PBE exchange-correlation functionals are all able to predict negative peaks in the measured ECD spectra within a 20 nm range. However, a spurious positive peak is present in the CAM-B3LYP ECD spectra. We trace the origins of this spurious peak and find that is likely due to the sensitivity of silver atoms to the amount of Hartree–Fock exchange in the exchange-correlation functional. Our presented approach provides guidance for future computational investigations of other Ag + -mediated DNA species.

scholarly journals Time-Dependent Density Functional Calculation ofe−HScattering

2007 ◽  
Vol 99 (4) ◽  
Author(s):  
Meta van Faassen ◽  
Adam Wasserman ◽  
Eberhard Engel ◽  
Fan Zhang ◽  
Kieron Burke
Keyword(s):  
Density Functional ◽  
Time Dependent ◽  
Density Functional Calculation ◽  
Dependent Density
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