Browsing Chemistry - Ph.D. / Sc.D. by Title
Now showing items 1015-1034 of 1112
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Tackling the bigger picture in computational drug design : theory, methods, and application to HIV-1 protease and erythropoietin systems
(Massachusetts Institute of Technology, 2007)This thesis addresses challenging aspects of drug design that require explicit consideration of more than a single drug-target interaction in an unchanging environment. In the first half, the common challenge of designing ... -
A tale of coupled vibrations in solution told by coherent two-dimensional infrared spectroscopy
(Massachusetts Institute of Technology, 2004)Coherent two-dimensional infrared (2D IR) spectroscopy is used as a tool for investigating the molecular structure and dynamics of coupled vibrations in solution on a picosecond timescale. The strongly coupled asymmetric ... -
Taming reactive phosphorus intermediates with organic and inorganic carriers
(Massachusetts Institute of Technology, 2015)Complexes (THF)₀-₂E[P₃Nb(ODipp)₃]₂ (E = Sn, Pb; Dipp = 2,6-iPr₂C₆H₃) were prepared and characterized as potential precursors to new tetrel phosphides. Treatment of (THF)Sn[P₃Nb(ODipp)₃]₂ with pyridine-N-oxide effected the ... -
Tandem benzannulation-ring closing metathesis strategy for the synthesis of benzo-fused nitrogen heterocycles ;
(Massachusetts Institute of Technology, 2008)A tandem benzannulation-ring closing metathesis strategy for the efficient synthesis of benzo-fused nitrogen heterocycles such as dihydroquinolines, benzazepines, and benzazocines has been developed. This strategy is based ... -
Tantalum and niobium alkylidene complexes via ligand induced alpha-hydrogen abstraction.
(Massachusetts Institute of Technology, 1979) -
Technetium and rhenium complexes of tripodal ligands
(Massachusetts Institute of Technology, 1992) -
Temperature-jump 2D IR spectroscopy to study protein conformational dynamics
(Massachusetts Institute of Technology, 2012)Temperature-jump (T-jump) two-dimensional infrared spectroscopy (2D IR) is developed, characterized, and applied to the study of protein folding and association. In solution, protein conformational changes span a wide range ... -
Terahertz-field-induced nonlinearity in phonons, electrons and spins
(Massachusetts Institute of Technology, 2019)In this thesis, I describe work aimed at understanding nonlinear material responses initiated by strong terahertz (THz) field excitation. I discuss two aspects of nonlinear THz spectroscopy in condensed-matter materials: ... -
Tertiary packing effects on secondary structure formation in proteins
(Massachusetts Institute of Technology, 1996) -
Theoretical advances toward understanding recent experiments in biophysical chemistry
(Massachusetts Institute of Technology, 2012)Several theoretical advances are presented, with the common theme of helping better understand and guide recent experiments in biophysical chemistry. In Chapter 2, I consider a recent criticism of the Jarzynski equality, ... -
Theoretical and experimental studies of heterogeneous chemical processes leading to stratospheric ozone depletion
(Massachusetts Institute of Technology, 2002)The microscopic chemical mechanisms of heterogeneous reactions involving HC on crystalline ice and nitric acid trihydrate (NAT) are of fundamental interest to physical chemists, because such reactions yield "active" chlorine ... -
Theoretical investigation of solar energy conversion and water oxidation catalysis
(Massachusetts Institute of Technology, 2011)Solar energy conversion and water oxidation catalysis are two great scientific and engineering challenges that will play pivotal roles in a future sustainable energy economy. In this work, I apply electronic structure ... -
Theoretical investigations of the electronic processes in organic photovoltaics
(Massachusetts Institute of Technology, 2013)The design of more efficient organic photovoltaics starts with an increase in understanding of the fundamental processes related to organic photovoltaics, such as the charge separation processes at the organic/organic ... -
Theoretical studies of electronic and nonlinear optical properties conjugated polymers
(Massachusetts Institute of Technology, 1997) -
Theoretical studies of some third row transition metal complexes.
(Massachusetts Institute of Technology, 1966) -
Theoretical study of single-molecule spectroscopy and vibrational spectroscopy in condensed phases
(Massachusetts Institute of Technology, 2005)In this thesis, theoretical models and computer simulations are employed to study several problems of single-molecule spectroscopy and vibrational spectroscopy in condensed phases. The first part of the thesis concentrates ... -
Theory and simulations of low-dimensional flexible materials toward nano-electronic applications
(Massachusetts Institute of Technology, 2018)In this thesis, we develop new theories and perform simulations to study low dimensional materials such as directed polymers (1+1 dimension) and silicene nanoclusters (0 dimension) that can be used for nanotechnology ... -
Thermal unfolding dynamics of proteins probed by nonlinear infrared spectroscopy
(Massachusetts Institute of Technology, 2007)This thesis presents spectroscopic approaches to study the thermal unfolding dynamics of proteins. The spectroscopic tool is nonlinear infrared (IR) spectroscopy of the protein amide I band. Among various nonlinear IR ... -
Thermally responsive polymers and their applications
(Massachusetts Institute of Technology, 2003)This thesis focuses on development of polymeric materials that can alter their functions according to temperature changes. We chose poly(N-isopropylacrylamide) (polyNIPA) as a platform, which phase-separates from water ... -
Thermodynamic properties of elemental phosphorus. Preparation of crystalline allotropic modifications of red phosphorus. The heat capacity of white phosphorus from 15 ÌŠto 300kÌŠ
(Massachusetts Institute of Technology, 1949)
