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Conical intersection in a bilirubin model : a possible pathway for phototherapy of neonatal jaundice
Phototherapy of neonatal jaundice involves Z-E-isomerisation around an exocyclic double bond in bilirubin. Our results of a CASSCF study on dipyrrinone, a bilirubin model, show a conical intersection… Expand
Estimation of electron transfer parameters from AM1 calculations.
The utility of AM1 calculations for estimation of the electron-transfer parameters lambda'(v) (the enthalpy part of the Marcus internal reorganization energy) and H(ab) (the electronic coupling… Expand
Primary photoprocess in vision: minimal motion to reach the photo- and bathorhodopsin intermediates.
According to time-resolved spectroscopic measurements, the initial step of the photoreaction of rhodopsin occurs with a time constant of approximately 200 fs. The whole or a part of the retinal… Expand
Exploring the potential energy surface of retinal, a comparison of the performance of different methods
We found that DFT and CASSCF produce different results for the bond length alternation in a model system of retinal. Expand
Electron transfer in bis(hydrazines), a critical test for application of the Marcus model
Electron transfer in the cations of bis(hydrazines), bridged by six different π‐systems (compounds 1–6) is studied using ab initio and density functional theory (DFT) methods. Expand
Initial step of the photoprocess leading to vision only requires minimal atom displacements in the retinal molecule
Abstract The primary processes of vision and the light driven proton pump of some bacteria involve cis – trans or trans – cis isomerization, respectively, of a retinal molecule. The time constant of… Expand
Using 1,3-butadiene and 1,3,5-hexatriene to model the cis-trans isomerization of retinal, the chromophore in the visual pigment rhodopsin
The short polyenes 1,3-butadiene and 1,3,5-hexatriene are used to model the cis-trans isomerization of the protonated Schiff base of retinal (PSBR) in rhodopsin (Rh). We employed the complete active… Expand
A molecular dynamics simulation investigation of fuel droplet in evolving ambient conditions
Molecular dynamics simulations are applied to model fuel droplet surrounded by air in a spatially and temporally evolving environment. A numerical procedure is developed to include chemical reactions… Expand
Bond length alternation in ground and HOMO→LUMO excited states in polyenes. Dynamic Stokes shift?
Abstract.Complete-active-space self-consistent-field calculation of the reorganisation energy, λ, corresponding to the strongly allowed HOMO→LUMO transition in planar polyenes in the trans form (C2h… Expand
plate heat exchanger and heat exchanger
plate heat exchanger, wherein the plate (1) is provided with a surface heat transfer (6) having a corrugated pattern with a plurality of ridges (7) and valleys (8), and wherein the plate exchanger… Expand