<p>Results of TDDFT calculations at B3PW91/6-311++G (d, p) level of theory for the electron transitions of DMB systems.</p
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
a<p>Δ(HOMO) = E(<sub>HOMO DMB derivative</sub>) – E(HOMO<sub>DMB</sub>),</p>b<p>Δ(LUMO) = E(<sub>L...
The electron screening effect in the d(d,p)t reaction has been studied for deuterated metals, insula...
<p>Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (...
Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems...
<p>Sketch of aryldimesityl borane (DMB) derivatives study using DFT at B3PW91/6-311++G (d,p)level of...
The quantum mechanical treatment of both electrons and protons in the calculation of excited state p...
Abstract: Holthausen has recently provided a comprehensive study of density functional theory for ca...
Time-dependent density-functional theory (TDDFT) is widely used for calculating electron excitations...
The possibilities of the electron density functional method DFT with hybrid functionals B3LYP and M...
Department of Chemistry, Netaji Mahavidyalaya, Arambagh, Hooghly-712 601, West Bengal, India E-mail...
TD-DFT based methodology for calculating energy gradients with respect to the position of nuclea of ...
International audienceThe enthalpies of formation of transition metals diborides in various structur...
The electron screening in the d(d, p)t reaction has been studied for the deuterated metal Pt at a sa...
The electron screening in the d(d,p)t reaction has been studied for the deuterated metal Pt at a tar...
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
a<p>Δ(HOMO) = E(<sub>HOMO DMB derivative</sub>) – E(HOMO<sub>DMB</sub>),</p>b<p>Δ(LUMO) = E(<sub>L...
The electron screening effect in the d(d,p)t reaction has been studied for deuterated metals, insula...
<p>Calculated HOMO energies, LUMO energies of DMB derivatives (a) electron releasing substituents, (...
Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems...
<p>Sketch of aryldimesityl borane (DMB) derivatives study using DFT at B3PW91/6-311++G (d,p)level of...
The quantum mechanical treatment of both electrons and protons in the calculation of excited state p...
Abstract: Holthausen has recently provided a comprehensive study of density functional theory for ca...
Time-dependent density-functional theory (TDDFT) is widely used for calculating electron excitations...
The possibilities of the electron density functional method DFT with hybrid functionals B3LYP and M...
Department of Chemistry, Netaji Mahavidyalaya, Arambagh, Hooghly-712 601, West Bengal, India E-mail...
TD-DFT based methodology for calculating energy gradients with respect to the position of nuclea of ...
International audienceThe enthalpies of formation of transition metals diborides in various structur...
The electron screening in the d(d, p)t reaction has been studied for the deuterated metal Pt at a sa...
The electron screening in the d(d,p)t reaction has been studied for the deuterated metal Pt at a tar...
honors thesisCollege of ScienceChemistryMichael D. MorseMeasuring thermochemical and kinetic propert...
a<p>Δ(HOMO) = E(<sub>HOMO DMB derivative</sub>) – E(HOMO<sub>DMB</sub>),</p>b<p>Δ(LUMO) = E(<sub>L...
The electron screening effect in the d(d,p)t reaction has been studied for deuterated metals, insula...
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