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Results for “forcing”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Integration of piezoelectric and electrothermal actuators for high-resolution Atomic Force Microscopy
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The impact of wave energy converter arrays on wave-induced forcing in the surf zone
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Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks
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Surface-Initiated Dehydrogenative Polymerization of Monolignols: A Quartz Crystal Microbalance with Dissipation Monitoring and Atomic Force Microscopy Study
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Steered Molecular Dynamics Studies of the Potential of Mean Force for Peptide Amphiphile Self-Assembly into Cylindrical Nanofibers
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Efficient Determination of Accurate Force Fields for Porous Materials Using ab Initio Total Energy Calculations
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CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations
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Investigations of the Intermolecular Forces between RDX and Polyethylene by Force-Distance Spectroscopy and Molecular Dynamics Simulations
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Development of a ReaxFF Reactive Force Field for Tetrabutylphophonium Glycinate/CO2 Mixtures
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Symmetry breaking charge transfer as a means to study electron transfer with no driving force
Symmetry breaking charge transfer (SBCT) is a process where a symmetrically disposed pair of identical chromophores forms a charge transfer excited state with the hole and electron on different chromophores, i.e. chr–chr + hν → chr + –chr – . Herein we explore this process in two dipyrrin-based bichromophoric systems. One of these bisdipyrrins involved a pair of BODIPY chromophores linked by a single bond at their meso-positions (compound 1) and the other involved two dipyrrin ligands coordinated in a tetrahedral geometry at the Zn 2+ ion (compound 2). Both compounds show rapid SBCT in polar solvents and only dipyrrin based emission in nonpolar solvents, the latter arising from a dipyrrin localized excited sate (LE). By “tuning” the solvent polarity the equilibrium between the LE and SBCT states can be shifted to favor either state. Ultrafast transient absorption spectroscopy (TA) was used to probe the kinetics of the charge transfer for 2 in solvents where the electron transfer is endergonic, exergonic and has a ΔG close to zero. Our TA derived rates were used to predict fluorescence efficiencies in each of the different solvent systems and showed a good correspondence to measured values. Detailed density functional theory (DFT) and time dependent DFT were used to model the ground states as well as the LE and SBCT states of 1 and 2, in both polar and nonpolar media. Lastly, the ground and LE excited states show small dipole moments, while the SBCT states show dipole moments of 16.4 and 20.3 D for 1 and 2, respectively.
Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching
An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.
Linking far-from-equilibrium defect structures in ceramics to electromagnetic driving forces
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Separable Forces for (d, p) Reactions in Momentum Space
Abstract not provided