Browsing by Author "Shim, Sangwoo"
Now showing items 1-4 of 4
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Atomistic Study of the Long-Lived Quantum Coherences in the Fenna-Matthews-Olson Complex
Shim, Sangwoo; Rebentrost, Patrick; Valleau, Stephanie; Aspuru-Guzik, Alan (Biophysical Society, 2011)A remarkable amount of theoretical research has been carried out to elucidate the physical origins of the recently observed long-lived quantum coherence in the electronic energy transfer process in biological photosynthetic ... -
Characterization and Quantification of the Role of Coherence in Ultrafast Quantum Biological Experiments Using Quantum Master Equations, Atomistic Simulations, and Quantum Process Tomography
Rebentrost, Frank Patrick; Shim, Sangwoo; Yuen-Zhou, Joel; Aspuru-Guzik, Alán (Elsevier, 2011)Long-lived electronic coherences in various photosynthetic complexes at cryogenic and room temperature have generated vigorous efforts both in theory and experiment to understand their origins and explore their potential ... -
First-Principles Semiclassical Initial Value Representation Molecular Dynamics
Ceotto, Michele; Atahan, Sule; Shim, Sangwoo; Tantardini, Gian Franco; Aspuru-Guzik, Alan (Royal Society of Chemistry, 2009)In this work, we explore the use of the semiclassical initial value representation (SC-IVR) method with first-principles electronic structure approaches to carry out classical molecular dynamics. The proposed approach can ... -
Simplified Sum-Over-States Approach for Predicting Resonance Raman Spectra. Application to Nucleic Acid Bases
Rappoport, Dmitrij; Shim, Sangwoo; Aspuru-Guzik, Alan (American Chemical Society, 2011)Resonance Raman spectra provide a valuable probe into molecular excited-state structures and properties. Moreover, resonance enhancement is of importance for the chemical contribution to surface-enhanced Raman scattering. ...