Density functional theory calculation on seven metalloporphyrins and their oxygen adducts

Density functional theory calculation on seven metalloporphyrins and their oxygen adducts

Saved in:

Bibliographic Details
Main Author:	Zhuang, Ming Feng W.
Format:	text
Language:	English
Published:	Animo Repository 2008
Subjects:	Density functionals Functional analysis Porphyrins Chemistry
Online Access:	https://animorepository.dlsu.edu.ph/etd_masteral/3594 https://animorepository.dlsu.edu.ph/context/etd_masteral/article/10432/viewcontent/CDTG004594_P.pdf
Tags:	Add Tag No Tags, Be the first to tag this record!
Institution:	De La Salle University
Language:	English

Similar Items

Density functional theory calculations on first-row transition metal porphyrins and their oxygen adducts
by: Zhuang, Ming Feng W., et al.
Published: (2009)

Density functional theory calculations involving various transition metal porphyrin complexes and their oxygen adducts
by: Quevada, Nikko P.
Published: (2009)

Density functional theory calculations on the effect of adding messo-, and beta- halogens (F, Cl, and Br) on iron-porphyrin group: An application to hydrogen based fuel cell
by: Pobre, Romeric F., et al.
Published: (2006)

Density functional theory calculations on the effect of adding messo- and beta- halogens (F, Cl, and Br) on iron porphyrin group: An application to hydrogen based fuel cell
by: Rabe, Rabin R.
Published: (2006)

A first principles investigation on the interaction of oxomolybdenum porphyrin with O2: Oxomolybdenum porphyrin as a catalyst for oxygen reduction
by: Diño, Wilson Agerico, et al.
Published: (2006)

Hydrogen adsorption of nitrogen-doped carbon nanotubes functionalized with 3d-block transition metals
by: Mananghaya, Michael R.
Published: (2015)

Spin polarization effects on O2 dissociation from heme-O 2 adduct
by: Tsuda, Muneyuki, et al.
Published: (2005)

Development of electronic nose system based on optically-active organic thin film sensors and molecular design
by: Sumana Kladsomboon
Published: (2023)

Application of density functional theory for a circular quantum dot
by: Khattiya Chalapat
Published: (2009)

Density functional theory-based modeling and calculations of a polyamide molecular unit for studying forward-osmosis-dewatering of microalgae
by: Itliong, Jester N., et al.
Published: (2019)

Hydrogen adsorption of novel N-doped carbon nanotubes functionalized with scandium
by: Mananghaya, Michael
Published: (2015)

Applications of density functional theory to iron-containing molecules of bioinorganic interest
by: Hirao, Hajime, et al.
Published: (2017)

A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons
by: Menon, Angiras, et al.
Published: (2021)

A density functional theory-based study on the dissociation of NO on a CuO(110) surface
by: Moreno, Joaquin Lorenzo V., et al.
Published: (2014)

Density functional theory and cluster model investigation on the adhesion of polyethylene terephthalate on metals
by: Arevalo, Ryan Lacdao
Published: (2010)

Stability and electronic properties of the adsorption of molecular hydrogen on metal-containing single-walled carbon nanotubes
by: Mananghaya, Michael
Published: (2015)

Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation
by: Mananghaya, Michael
Published: (2014)

O2 binding to cytochrome c oxidase-inspired nanomaterials
by: Tsuda, Muneyuki, et al.
Published: (2006)

Elastic properties of B, C, N-decorated on planar aluminene using density functional theory
by: Villagracia, Al Rey C., et al.
Published: (2019)

Density-functional theory study of small Fe, Co, Ni and Pt clusters on graphene
by: HARMAN DEV SINGH JOHLL
Published: (2010)

A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
by: David, Melanie Y., et al.
Published: (2006)

A density functional theory for Yukawa chain fluids in a nanoslit
by: Liu, Y., et al.
Published: (2014)

Geometry optimization of messo- polyhalogenated (F,Cl, and Br) iron (II) porphyrin using density functional theory
by: Rabe, R. R., et al.
Published: (2006)

Third-order nonlinear optical studies of novel Zn(II) metalloporphyrin coordination complexes and benzo[c]cinnoline-consisting copolymers
by: TEO TANG LIN
Published: (2011)

A spectroscopic study of the negative electron affinity of cesium oxide-coated diamond (111) and theoretical calculation of the surface density-of-states on oxygenated diamond (111)
by: Loh, K.P., et al.
Published: (2014)

Density functional theory investigate of the RgFn(Rg = Kr,Xe; n = 2,4,6) molecules
by: Fang, K., et al.
Published: (2014)

Absorption of lithium in montmorillonite: A density functional theory (DFT) study
by: Wungu, Triati Dewi Kencana, et al.
Published: (2011)

First principles calculation on bonding of PT-Fe overlayer and its effects on PT-surface reactivity
by: Escaño, Mary Clare Sison
Published: (2008)

Hydrogen adsorption on calcium-decorated planar aluminene using density functional theory
by: Bayasen, D. S., et al.
Published: (2020)

Hydrazine (N2H4) adsorption on Ni(1 0 0) - Density functional theory investigation
by: Agusta, Mohammad Kemal, et al.
Published: (2010)

Density functional theory investigation on the adhesion of epoxy ortho cresol novolac monomer to aluminum
by: Padama, A. A., et al.
Published: (2007)

Density functional calculations for H2 adsorption on Fe(OH) 3 by considering molecular orientation
by: Muhida, Rifki, et al.
Published: (2005)

Chemical reactivity and bioactivity properties of pyrazinamide analogs of acetylsalicylic acid and salicylic acid using conceptual density functional theory
by: Villagracia, Al Rey C., et al.
Published: (2020)

Density functional theory study of dimensional nanomaterials
by: ZHANG JIA
Published: (2019)

Trans-influence of nitrogen-and sulfur-containing ligands in trans-platinum complexes: A density functional theory study
by: Manalastas, William W., et al.
Published: (2009)

Density functional study on the interaction of hydrogen with Pt 3Ti(111)
by: Mozo, Romel, et al.
Published: (2006)

Density functional theory investigation on the adhesion of aluminum atom to epoxy ortho- cresol novolac monomer
by: Pobre, Romeric, et al.
Published: (2008)

First-principles calculations for chemical reaction between sodium diethyldithiocarbamate and transition-metal (Cr) atom to produce Cr(DDC) 3 and Cr(DDC)2ODDC
by: Setiyanto, Henry, et al.
Published: (2006)

Theoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reaction
by: Vo Doan, Tat Thang, et al.
Published: (2017)

Polybutylene terephthalate on metals: A density functional theory and cluster models investigation
by: David, Melanie, et al.
Published: (2006)