Bacteriochlorophylls (BChls) play an important role as light harvesters in photosynthetic bacteria. Interestingly, bacteriochlorophylls (BChls) a, b, and g selectively tune their visible (Qx) and near IR (Qy) absorption bands by the substituent changes. In this paper, we theoretically study the mechanism for the selective control of the absorption bands. Density functional theory (DFT) and time...

Molecular modeling techniques were used to establish relationships between the molecular properties of 45 substituted phenylureas and their octanol/water partition coefficient (log P) and soil sorption normalized to organic carbon (Koc). Log P and Koc values were obtained from the literature. The molecular properties were calculated using MOPAC-MNDO molecular orbital methods. The OSAR models ba...

Low energy experimental and theoretical triply differential cross sections are presented for electron impact ionization of methane (CH(4)) for both the highest occupied molecular orbital (HOMO) and next highest occupied molecular orbital (NHOMO). The HOMO is a predominantly p-type orbital which is labeled 1t(2) and the NHOMO is predominantly s-type labeled 2a(1). Coplanar symmetric (symmetric b...

purpose: to separate and characterize orbital fat-derived stem cells (ofscs) and compare its cellular and molecular properties with those of bone marrow-derived mesenchymal stem cells (mscs) and adipose-derived stem cells (ascs). methods: stem cells from orbital fat, abdominal fat and bone marrow aspirates have been isolated. we assessed stem cell specific cell surface markers using cytometry, ...

We demonstrate the application of orbital k-space tomography for the analysis of the bonding occurring at metal-organic interfaces. Using angle-resolved photoelectron spectroscopy, we probe the spatial structure of the highest occupied molecular orbital and the former lowest unoccupied molecular orbital (LUMO) of one monolayer 3, 4, 9, 10-perylene-tetracarboxylic-dianhydride (PTCDA) on Ag(110) ...

Electron donor-acceptor molecular charge transfer complexes (CTCs) formed by alpha-sexithiophene (6T) and tetrafluoro-tetracyano-quinodimethane (F4TCNQ) on a Au(111) surface are investigated by scanning tunneling microscopy, spectroscopy, and spectroscopic imaging at 6 K. New hybrid molecular orbitals are formed in the CTCs, and the highest occupied molecular orbital of the CTC is mainly locate...

The four most stable C(s) conformers of glycine have been investigated using a variety of quantum-mechanical methods based on Hartree-Fock theory, density-functional theory (B3LYP and statistical average of orbital potential), and electron propagation (OVGF) treatments. Information obtained from these models were analyzed in coordinate and momentum spaces using dual space analysis to provide in...

The molecular-frame photoelectron angular distribution (MFPAD) of the satellite accompanying the C 1s photoline of the CO2 molecule has been measured at the C 1s(2sigmag)-->4sigmau* shape resonance, using electron-ion multicoincidence momentum spectroscopy. The observed MFPAD indicates that the conjugate satellite is excited by internal inelastic scattering. In this scenario, a photoelectron is...

We investigated electron attachment to three dihalobenzene molecules, bromochlorobenzene (BCB), bromoiodobenzene (BIB) and chloroiodobenzene (CIB), by molecular beam photoelectron spectroscopy. The most prominent product of electron attachment in the anion mass spectra was the atomic fragment of the less electronegative halogen of the two, i.e., Br(-) for BCB and I(-) for BIB and CIB. Photoelec...