The coordination-dependent force fleld of TersofF for covalently bonded Si has been used tocalculate the cleavage force as a function of interplanar separation and hence to estimate surfaceenergies. This force field i...The coordination-dependent force fleld of TersofF for covalently bonded Si has been used tocalculate the cleavage force as a function of interplanar separation and hence to estimate surfaceenergies. This force field is already fitted to density functional results. The relation to bond-breaking and electron correlation will be emphasized. Finnis-Sinclair-type many-body potentialshave then been used to treat some d-electron metals. In particular, results for cleavage forcein bcc Fe will be presented, and also some calculations as two perfectly planar Fe surfaces arerubbed together' at different interplanar separations. Finally, lattice dynamical models for thesteady-state propagation of a screw dislocation, and then of a crack, will be used, again within abond-breaking type of force field. For the screw dislocation propagation. a solitary wave equationis shown to follow in the 'almost continuum' limit. Energy radiated by phonons as the dislocationmoves can thereby be calculated.展开更多
DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Throug...DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge densilty along hte reaction path, the bond-breaking in ET reaction for CH3X is investigated.展开更多
Click chemistry has been proven to be very useful in drug delivery.Due to the availability of a large number of click reactions with a various characteristics,selection of appropriate chemistry for a given application...Click chemistry has been proven to be very useful in drug delivery.Due to the availability of a large number of click reactions with a various characteristics,selection of appropriate chemistry for a given application is often not a trivial task.This review is written for pharmaceutical researchers who are interested in click chemistry applications and yet may not be click chemistry experts.For this,the review gives an overview of available click reactions organized by application types.Further,the general understanding of click reactions being fast and high yielding sometimes overshadows the need to analyze reaction kinetics in assessing suitability of a given reaction for certain applications.For this,we highlight the need to analyze the relationship among reaction kinetics,concentration effects,and reaction time scales,knowing that lack of such analysis could easily lead to failures.Further,possible issues such as chemical stability with various click reagents are also discussed to aid experimental designs.Recent examples and extensive references are also provided to aid in-depth understanding of technical details.We hope this review will help those interested in using click chemistry in drug delivery to select the appropriate reactions/reagents and minimize the number of pitfalls.展开更多
文摘The coordination-dependent force fleld of TersofF for covalently bonded Si has been used tocalculate the cleavage force as a function of interplanar separation and hence to estimate surfaceenergies. This force field is already fitted to density functional results. The relation to bond-breaking and electron correlation will be emphasized. Finnis-Sinclair-type many-body potentialshave then been used to treat some d-electron metals. In particular, results for cleavage forcein bcc Fe will be presented, and also some calculations as two perfectly planar Fe surfaces arerubbed together' at different interplanar separations. Finally, lattice dynamical models for thesteady-state propagation of a screw dislocation, and then of a crack, will be used, again within abond-breaking type of force field. For the screw dislocation propagation. a solitary wave equationis shown to follow in the 'almost continuum' limit. Energy radiated by phonons as the dislocationmoves can thereby be calculated.
文摘DFT/6-311 + g** level calculations are performed tp study the electron transfer bond-breaking reaction of CH3-X. The calculated values are in good agreement with the experimental results or the empirical model. Through analyzing the change of the energy and the charge densilty along hte reaction path, the bond-breaking in ET reaction for CH3X is investigated.
基金financial support from the National Institutes of Health(DK119202,CO and colitisDK128823,CO and acute kidney injury)+2 种基金the Georgia Research Alliance Eminent Scholar endowment fundinternal resources at Georgia State Universitythe support of the Center for Diagnostics and Therapeutics through a graduate CDT fellowship。
文摘Click chemistry has been proven to be very useful in drug delivery.Due to the availability of a large number of click reactions with a various characteristics,selection of appropriate chemistry for a given application is often not a trivial task.This review is written for pharmaceutical researchers who are interested in click chemistry applications and yet may not be click chemistry experts.For this,the review gives an overview of available click reactions organized by application types.Further,the general understanding of click reactions being fast and high yielding sometimes overshadows the need to analyze reaction kinetics in assessing suitability of a given reaction for certain applications.For this,we highlight the need to analyze the relationship among reaction kinetics,concentration effects,and reaction time scales,knowing that lack of such analysis could easily lead to failures.Further,possible issues such as chemical stability with various click reagents are also discussed to aid experimental designs.Recent examples and extensive references are also provided to aid in-depth understanding of technical details.We hope this review will help those interested in using click chemistry in drug delivery to select the appropriate reactions/reagents and minimize the number of pitfalls.
