Biomedical subjects

P S Christopher

Publications and source records attributed to P S Christopher.

4 recordsLinked to original sources

PubMed2006

Quantum control of internal conversion in 24-vibrational-mode pyrazine.

Quantum control of the S(2)-->S(1) internal conversion in a complete 24-mode dimensionality model of pyrazine is demonstrated. The fully quantum mechanical study makes use of the recently developed "QP algorithm" for performing accurate computations of projected quantum dynamics and the role of overlapping resonances in control. The results are extremely encouraging, demonstrating active control over internal conversion so as to almost completely suppress the process over time scales of approximately 50-100 fs [well in excess of the natural internal conversion times (approximately 20 fs)] or to accelerate it to complete internal conversion in less than 5 fs. A number of new diagnostics are introduced to demonstrate the significance of overlapping-resonance contributions to control. Control is far better than for a reduced dimensionality model of pyrazine, presumably because of the increased degree of overlap between bound state resonances existing in the full dimensionality case.

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PubMed2006

Efficient partitioning technique for computing the dynamics of intramolecular processes: radiationless transitions in pyrazine.

An efficient QP partitioning algorithm to compute the eigenvalues, eigenvectors, and the dynamics of large molecular systems of a particular type is presented. Compared to straightforward diagonalization, the algorithm displays favorable scaling (proportional to N(T)2) as a function of N(T), the size of the Hamiltonian matrix. In addition, the algorithm is trivially parallelizable, necessitating no "cross-talk" between nodes, thus enjoying the full linear speedup of parallelization. Moreover, the method requires very modest storage space, even for extremely large matrices. The method has also been enhanced through the development of a coarse-grained approximation, enabling an increase of the basis set size to unprecedented levels (10(8)-10(10) in the current application). The QP algorithm is applied to the dynamics of electronic internal conversion in a 24 vibrational-mode model of pyrazine. A performance comparison with other dynamical methods is presented, along with results for the decay dynamics of pyrazine and a discussion of resonance line shapes.

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PubMed2005

Overlapping resonances in the coherent control of radiationless transitions: internal conversion in pyrazine.

Coherent control of radiationless transitions is developed and applied to internal conversion. Conditions for active versus passive control are described and overlapping resonances are shown necessary for the phase control of radiationless transitions in molecular systems. Applications to pyrazine show the possibility of extensive control via optimized state preparation, as well as the significant role of overlapping resonances, even in the evolution of single vibrational states in S2.

Journal Article↗

PubMed2004

Classical density functional study of mixed amphiphile mesostructures.

This paper presents a density functional study of mixed amphiphile solutions. The amphiphiles are modeled using four to seven fused hard spheres where the connectivity is such that the amphiphiles have a proper head group. We present calculations of lamellar and vesicle density distributions, paying particular attention to the morphology of the bilayer structures.

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