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Articles 1 - 7 of 7
Full-Text Articles in Physics
2016-01-A3dsrinp-Csc-Sta-Cmb-522-Bps-542, Raymond Pulver, Neal Buxton, Xiaodong Wang, John Lucci, Jean Yves Hervé, Lenore Martin
2016-01-A3dsrinp-Csc-Sta-Cmb-522-Bps-542, Raymond Pulver, Neal Buxton, Xiaodong Wang, John Lucci, Jean Yves Hervé, Lenore Martin
Bioinformatics Software Design Projects
Cholesterol is carried and transported through bloodstream by lipoproteins. There are two types of lipoproteins: low density lipoprotein, or LDL, and high density lipoprotein, or HDL. LDL cholesterol is considered “bad” cholesterol because it can form plaque and hard deposit leading to arteries clog and make them less flexible. Heart attack or stroke will happen if the hard deposit blocks a narrowed artery. HDL cholesterol helps to remove LDL from the artery back to the liver.
Traditionally, particle counts of LDL and HDL plays an important role to understanding and prediction of heart disease risk. But recently research suggested that …
A Direct Mechanism Of Ultrafast Intramolecular Singlet Fission In Pentacene Dimers, Eric G. Fuemmeler, Samuel N. Sanders, Andrew B. Pun, Elango Kumarasamy, Tao Zeng, Kiyoshi Miyata, Michael L. Steigerwald, X.-Y. Zhu, Matthew Y. Sfeir, Luis M. Campos, Nandini Ananth
A Direct Mechanism Of Ultrafast Intramolecular Singlet Fission In Pentacene Dimers, Eric G. Fuemmeler, Samuel N. Sanders, Andrew B. Pun, Elango Kumarasamy, Tao Zeng, Kiyoshi Miyata, Michael L. Steigerwald, X.-Y. Zhu, Matthew Y. Sfeir, Luis M. Campos, Nandini Ananth
Publications and Research
Interest in materials that undergo singlet fission (SF) has been catalyzed by the potential to exceed the Shockley–Queisser limit of solar power conversion efficiency. In conventional materials, the mechanism of SF is an intermolecular process (xSF), which is mediated by charge transfer (CT) states and depends sensitively on crystal packing or molecular collisions. In contrast, recently reported covalently coupled pentacenes yield ∼2 triplets per photon absorbed in individual molecules: the hallmark of intramolecular singlet fission (iSF). However, the mechanism of iSF is unclear. Here, using multireference electronic structure calculations and transient absorption spectroscopy, we establish that iSF can occur via …
Characteristic Length Scales Of The Secondary Relaxations In Glass-Forming Glycerol, Sudipta Gupta, Eugene Mamontov, Niina Jalarvo, Laura Stingaciu, Michael Ohl
Characteristic Length Scales Of The Secondary Relaxations In Glass-Forming Glycerol, Sudipta Gupta, Eugene Mamontov, Niina Jalarvo, Laura Stingaciu, Michael Ohl
Faculty Publications
We investigate the secondary relaxations and their link to the main structural relaxation in glass-forming liquids using glycerol as a model system. We analyze the incoherent neutron scattering signal dependence on the scattering momentum transfer, Q , in order to obtain the characteristic length scale for different secondary relaxations. Such a capability of neutron scattering makes it somewhat unique and highly complementary to the traditional techniques of glass physics, such as light scattering and broadband dielectric spectroscopy, which provide information on the time scale, but not the length scales, of relaxation processes. The choice of suitable neutron scattering techniques depends …
Study Of Infrared Emission Spectroscopy For The B 1Δg- A 1Πu And B ′1Σg +- A 1Πu Systems Of C2, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Study Of Infrared Emission Spectroscopy For The B 1Δg- A 1Πu And B ′1Σg +- A 1Πu Systems Of C2, Wang Chen, Kentarou Kawaguchi, Peter F. Bernath, Jian Tang
Chemistry & Biochemistry Faculty Publications
Thirteen bands for the B1Δg-A1Πu system and eleven bands for the B′1Σg +-A1Πu system of C2 were identified in the Fourier transform infrared emission spectra of hydrocarbon discharges. The B′1Σg + v = 4 and the B1Δg v = 6, 7, and 8 vibrational levels involved in nine bands were studied for the first time. A direct global analysis with Dunham parameters was carried out satisfactorily for the B1Δg-A1Πu system except for a …
Effect Of Spalled Particles Thermal Degradation On A Hypersonic Flow Field Environment, Raghava S. C. Davuluri, Huaibao Zhang, Alexandre Martin
Effect Of Spalled Particles Thermal Degradation On A Hypersonic Flow Field Environment, Raghava S. C. Davuluri, Huaibao Zhang, Alexandre Martin
Mechanical Engineering Faculty Publications
Two-way coupling is performed between a spallation code and a hypersonic aerothermodynamics CFD solver to evaluate the effect of spalled particles on the flow field. Time accurate solutions are computed in argon and air flow fields. A single particle simulations and multiple particles simulations are performed and studied. The results show that the carbon vapor released by spalled particles tend to change the composition of the flow field, particularly the upstream region of the shock.
Sign Learning Kink-Based (Silk) Quantum Monte Carlo For Molecular Systems, Xiaoyao Ma, Randall W. Hall, Frank Loffler, Karol Kowalski, Kiran Bhaskaran-Nair, Mark Jarrell, Juana Moreno
Sign Learning Kink-Based (Silk) Quantum Monte Carlo For Molecular Systems, Xiaoyao Ma, Randall W. Hall, Frank Loffler, Karol Kowalski, Kiran Bhaskaran-Nair, Mark Jarrell, Juana Moreno
Collected Faculty and Staff Scholarship
The Sign Learning Kink (SiLK) based Quantum Monte Carlo (QMC) method is used to calculate the ab initioground state energies for multiple geometries of the H2O, N2, and F2 molecules. The method is based on Feynman’s path integral formulation of quantum mechanics and has two stages. The first stage is called the learning stage and reduces the well-known QMC minus sign problem by optimizing the linear combinations of Slater determinants which are used in the second stage, a conventional QMC simulation. The method is tested using different vector spaces and compared to the results of …
Concerted Hydrogen-Bond Breaking By Quantum Tunneling In The Water Hexamer Prism, Jeremy O. Richardson, Cristobal Perez, Simon Lobsiger, Adam A. Reid, Berhane Temelso, George C. Shields, Zbigniew Kisiel, David J. Wales, Brooks H. Pate, Stuart C. Althorpe
Concerted Hydrogen-Bond Breaking By Quantum Tunneling In The Water Hexamer Prism, Jeremy O. Richardson, Cristobal Perez, Simon Lobsiger, Adam A. Reid, Berhane Temelso, George C. Shields, Zbigniew Kisiel, David J. Wales, Brooks H. Pate, Stuart C. Althorpe
Faculty Journal Articles
The nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give insight into the intermolecular forces present in liquid water and ice. The water hexamer is the smallest water cluster to support low-energy structures with branched three-dimensional
hydrogen-bond networks, rather than cyclic two-dimensional topologies. Here we report measurements of splitting patterns in rotational transitions of the water hexamer prism, and we used quantum simulations to show that they result from geared and antigeared rotations of a pair of water molecules. Unlike previously reported …