Browsing FAS Scholarly Articles by FAS Department "Chemistry and Chemical Biology"
Now showing items 1-20 of 1044
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11CO2 Fixation: A Renaissance in PET Radiochemistry
(Royal Society of Chemistry, 2013)Carbon-11 labelled carbon dioxide is the cyclotron-generated feedstock reagent for most positron emission tomography (PET) tracers using this radionuclide. Most carbon-11 labels, however, are installed using derivative ... -
3D Multicolor Super-Resolution Imaging Offers Improved Accuracy in Neuron Tracing
(Public Library of Science, 2012)The connectivity among neurons holds the key to understanding brain function. Mapping neural connectivity in brain circuits requires imaging techniques with high spatial resolution to facilitate neuron tracing and high ... -
A 3D-printed, functionally graded soft robot powered by combustion
(American Association for the Advancement of Science (AAAS), 2015)Roboticists have begun to design biologically inspired robots with soft or partially soft bodies, which have the potential to be more robust and adaptable, and safer for human interaction, than traditional rigid robots. ... -
Absence of Quantum Oscillations and Dependence on Site Energies in Electronic Excitation Transfer in the Fenna–Matthews–Olson Trimer
(American Chemical Society, 2011)Energy transfer in the photosynthetic Fenna–Matthews–Olson (FMO) complex of green sulfur bacteria is studied numerically taking all three subunits (monomers) of the FMO trimer and the recently found eighth bacteriochlorophyll ... -
AC Electric Fields Drive Steady Flows in Flames
(American Physical Society (APS), 2012)We show that time-oscillating electric fields applied to plasmas present in flames create steady flows of gas. Ions generated within the flame move in the field and migrate a distance δ before recombining; the net flow of ... -
Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics
(Royal Society of Chemistry, 2011)In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor ... -
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
(Institute of Electrical and Electronics Engineers, 2010)Graphical processing units are now being used with dramatic effect to accelerate quantum chemistry calculations. However, early work exposed challenges involving memory bottlenecks and insufficient numerical precision. ... -
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
(American Chemical Society, 2010)Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix ... -
Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
(American Chemical Society, 2008)The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity ... -
Acetylation of Surface Lysine Groups of a Protein Alters the Organization and Composition of Its Crystal Contacts
(American Chemical Society (ACS), 2016)This paper uses crystals of bovine carbonic anhydrase (CA) and its acetylated variant to examine (i) how a large negative formal charge can be accommodated in protein-protein interfaces, (ii) why lysine residues are often ... -
Adaptive all the way down: Building responsive materials from hierarchies of chemomechanical feedback
(Royal Society of Chemistry (RSC), 2013)A living organism is a bundle of dynamic, integrated adaptive processes: not only does it continuously respond to constant changes in temperature, sunlight, nutrients, and other features of its environment, but it does so ... -
Adaptive fluid-infused porous films with tunable transparency and wettability
(Nature Publishing Group, 2013)Materials that adapt dynamically to environmental changes are currently limited to two-state switching of single properties, and only a small number of strategies that may lead to materials with continuously adjustable ... -
Adaptive Use of Bubble Wrap for Storing Liquid Samples and Performing Analytical Assays
(American Chemical Society (ACS), 2014)This paper demonstrates that the gas-filled compartments in the packing material commonly called “bubble wrap” can be repurposed in resource-limited regions as containers to store liquid samples, and to perform bioanalyses. ... -
Adiabatic quantum optimization in the presence of discrete noise: Reducing the problem dimensionality
(American Physical Society (APS), 2015)Adiabatic quantum optimization is a procedure to solve a vast class of optimization problems by slowly changing the Hamiltonian of a quantum system. The evolution time necessary for the algorithm to be successful scales ... -
Adiabatic Quantum Simulation of Quantum Chemistry
(Nature Publishing Group, 2014)We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small ... -
Adiabatic Quantum Simulators
(2011)In his famous 1981 talk, Feynman proposed that unlike classical computers, which would presumably experience an exponential slowdown when simulating quantum phenomena, a universal quantum simulator would not. An ideal ... -
Advanced atomic layer deposition and epitaxy processes
(2015)Atomic Layer Deposition (ALD) was used to grow single-crystalline epitaxial layers of high-k dielectric oxides on semiconductors with remarkably few defects or traps at the interfaces. La2O3 on GaAs(111) produced record-breaking ... -
Advancing Biological Understanding and Therapeutics Discovery with Small-Molecule Probes
(Elsevier BV, 2015)Small-molecule probes can illuminate biological processes and aid in the assessment of emerging therapeutic targets by perturbing biological systems in a manner distinct from other experimental approaches. Despite the ... -
ALD of Manganese Silicate
(2015)