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Full-Text Articles in Physical Sciences and Mathematics
The Exact Factorization Equations For One- And Two-Level Systems, Bart Rosenzweig
The Exact Factorization Equations For One- And Two-Level Systems, Bart Rosenzweig
Theses and Dissertations
Exact Factorization is a framework for studying quantum many-body problems. This decomposes the wavefunctions of such systems into conditional and marginal components. We derive corresponding evolution equations for molecular systems whose conditional electronic subsystems are described by one or two Born-Oppenheimer levels and develop a program for their mathematical study.
Mechanism Of Action Of Dihydropteridine Reductase, Gabriela Arias De La Rosa
Mechanism Of Action Of Dihydropteridine Reductase, Gabriela Arias De La Rosa
Dissertations, Theses, and Capstone Projects
Human dihydropteridine reductase is an enzyme that transfers a hydride from NADH to reduce quinonoid 7,8-dihydropterin (qBH2) to 5,6,7,8-tetrahydropterin (BH4), which is a cofactor important in the production of neurotransmitters.DHPR deficiency causes a drastic form of the neurological genetic disease phenylketonuria (PKU) that does not benefit from a phenylalanine-free diet.From site-directed mutagenesis studies, mostly on Rat DHPR, we know that certain residues are important for cofactor binding, substrate binding, and hydride transfer; however, there are still some questions about how DHPR works, particularly, because there is not a crystal structure of the tertiary complex: What is …
A Computational Study Of Lithium Carbamate Synthetic Intermediate Structures And Aggregation, Lawrence M. Pratt
A Computational Study Of Lithium Carbamate Synthetic Intermediate Structures And Aggregation, Lawrence M. Pratt
Publications and Research
Computational quantum chemistry was used to investigate the structures of lithium carbamates in the gas phase and in ethereal solvents. These compounds act as nucleophiles with either inversion or retention of configuration at the chiral center and knowledge of the aggregation state is the first step in understanding the reactivity. The sterically hindered lithium phenyl carbamate is calculated to exist largely as the ether or THF solvated monomer in solution. Higher aggregates are possible in the gas phase, which is often taken as an approximation for solutions in non-polar solvents.