Search Results - "Horn, Hans W"

Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew by Horn, Hans W, Swope, William C, Pitera, Jed W, Madura, Jeffry D, Dick, Thomas J, Hura, Greg L, Head-Gordon, Teresa

“…A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water…”
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Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate by Horn, Hans W, Jones, Gavin O, Wei, DiDi S, Fukushima, Kazuki, Lecuyer, Julien M, Coady, Daniel J, Hedrick, James L, Rice, Julia E

“…We describe investigations with B3LYP density functional theory to probe mechanisms for the organocatalyzed depolymerization of poly(ethylene) terephthalate…”
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Organic Acid-Catalyzed Polyurethane Formation via a Dual-Activated Mechanism: Unexpected Preference of N‑Activation over O‑Activation of Isocyanates by Sardon, Haritz, Engler, Amanda C, Chan, Julian M. W, García, Jeannette M, Coady, Daniel J, Pascual, Ana, Mecerreyes, David, Jones, Gavin O, Rice, Julia E, Horn, Hans W, Hedrick, James L

“…A systematic study of acid organocatalysts for the polyaddition of poly(ethylene glycol) to hexamethylene diisocyanate in solution has been performed. Among…”
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The Reaction Mechanism for the Organocatalytic Ring-Opening Polymerization of l-Lactide Using a Guanidine-Based Catalyst: Hydrogen-Bonded or Covalently Bound? by Chuma, Anthony, Horn, Hans W, Swope, William C, Pratt, Russell C, Zhang, Lei, Lohmeijer, Bas G. G, Wade, Charles G, Waymouth, Robert M, Hedrick, James L, Rice, Julia E

“…We have investigated two alternative mechanisms for the ring-opening polymerization of l-lactide using a guanidine-based catalyst, the first involving acetyl…”
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Dominant Decomposition Pathways for Ethereal Solvents in Li–O2 Batteries by García, Jeannette M, Horn, Hans W, Rice, Julia E

“…The promise of high specific energies for Li–O2 batteries has driven research toward the development of new compatible materials for this emerging technology…”
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Hydrogen-Bonding Catalysts Based on Fluorinated Alcohol Derivatives for Living Polymerization by Coulembier, Olivier, Sanders, Daniel P, Nelson, Alshakim, Hollenbeck, Andrew N, Horn, Hans W, Rice, Julia E, Fujiwara, Masaki, Dubois, Philippe, Hedrick, James L

“…Recognize this! A hydrogen-bonding motif based on hexafluorinated alcohol derivatives (see picture; O red, F yellow) activates electrophilic substrates. The…”
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Acyclic Guanidines as Organic Catalysts for Living Polymerization of Lactide by Zhang, Lei, Pratt, Russell C, Nederberg, Fredrik, Horn, Hans W, Rice, Julia E, Waymouth, Robert M, Wade, Charles G, Hedrick, James L

“…We describe a facile route to structurally diverse guanidinium organic catalysts by reaction of carbodiimides with secondary amines. The efficacy of these…”
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Catalyst Chelation Effects in Organocatalyzed Ring-Opening Polymerization of Lactide by Coady, Daniel J, Engler, Amanda C, Horn, Hans W, Bajjuri, Krishna M, Fukushima, Kazuki, Jones, Gavin O, Nelson, Alshakim, Rice, Julia E, Hedrick, James L

“…(−)-Sparteine is a proven organocatalyst for the ring-opening polymerization (ROP) of l-lactide, which affords polymers of controlled molecular weight and…”
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Computational Investigations on Base-Catalyzed Diaryl Ether Formation by Jones, Gavin O, Al Somaa, Ali, O’Brien, Jeannette M, Albishi, Hassan, Al-Megren, Hamid A, Alabdulrahman, Abdullah M, Alsewailem, Fares D, Hedrick, James L, Rice, Julia E, Horn, Hans W

“…We report investigations with the dispersion-corrected B3LYP density functional method on mechanisms and energetics for reactions of group I metal phenoxides…”
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Recyclable, Strong Thermosets and Organogels via Paraformaldehyde Condensation with Diamines by García, Jeannette M., Jones, Gavin O., Virwani, Kumar, McCloskey, Bryan D., Boday, Dylan J., ter Huurne, Gijs M., Horn, Hans W., Coady, Daniel J., Bintaleb, Abdulmalik M., Alabdulrahman, Abdullah M. S., Alsewailem, Fares, Almegren, Hamid A. A., Hedrick, James L.

“…Nitrogen-based thermoset polymers have many industrial applications (for example, in composites), but are difficult to recycle or rework. We report a simple…”
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Organocatalytic depolymerization of poly(ethylene terephthalate) by Fukushima, Kazuki, Coulembier, Olivier, Lecuyer, Julien M, Almegren, Hamid A, Alabdulrahman, Abdullah M, Alsewailem, Fares D, Mcneil, Melanie A, Dubois, Philippe, Waymouth, Robert M, Horn, Hans W, Rice, Julia E, Hedrick, James L

“…We describe the organocatalytic depolymerization of poly(ethylene terephthalate) (PET), using a commercially available guanidine catalyst,…”
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A Simple and Facile Approach to Aliphatic N‑Substituted Functional Eight-Membered Cyclic Carbonates and Their Organocatalytic Polymerization by Venkataraman, Shrinivas, Ng, Victor W. L, Coady, Daniel J, Horn, Hans W, Jones, Gavin O, Fung, Tak Shun, Sardon, Haritz, Waymouth, Robert M, Hedrick, James L, Yang, Yi Yan

“…Aliphatic N-substituted functional eight-membered cyclic carbonates were synthesized from N-substituted diethanolamines by intramolecular cyclization. On the…”
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Computational and Experimental Studies on the Mechanism of Formation of Poly(hexahydrotriazine)s and Poly(hemiaminal)s from the Reactions of Amines with Formaldehyde by Jones, Gavin O, García, Jeannette M, Horn, Hans W, Hedrick, James L

“…Combined experimental and computational studies have been performed on the mechanism of formation of poly­(hexa­hydro­triazine) and hemiaminal dynamic covalent…”
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Unexpected efficiency of cyclic amidine catalysts in depolymerizing poly(ethylene terephthalate) by Fukushima, Kazuki, Coady, Daniel J., Jones, Gavin O., Almegren, Hamid A., Alabdulrahman, Abdullah M., Alsewailem, Fares D., Horn, Hans W., Rice, Julia E., Hedrick, James L.

“…This article describes studies on the catalytic activity of several nitrogen‐based organic catalysts for the depolymerization of poly(ethylene terephthalate)…”
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Supramolecular motifs in dynamic covalent PEG-hemiaminal organogels by Fox, Courtney H., ter Hurrne, Gijs M., Wojtecki, Rudy J., Jones, Gavin O., Horn, Hans W., Meijer, E. W., Frank, Curtis W., Hedrick, James L., García, Jeannette M.

“…Dynamic covalent materials are stable materials that possess reversible behaviour triggered by stimuli such as light, redox conditions or temperature; whereas…”
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Experimental and Computational Studies on the Mechanism of Zwitterionic Ring-Opening Polymerization of δ‑Valerolactone with N‑Heterocyclic Carbenes by Acharya, Ashwin K, Chang, Young A, Jones, Gavin O, Rice, Julia E, Hedrick, James L, Horn, Hans W, Waymouth, Robert M

“…Experimental and computational investigations of the zwitterionic ring-opening polymerization (ZROP) of δ-valerolactone (VL) catalyzed by the N-heterocyclic…”
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N‑Heterocyclic Carbene-Catalyzed Ring Opening Polymerization of ε‑Caprolactone with and without Alcohol Initiators: Insights from Theory and Experiment by Jones, Gavin O, Chang, Young A, Horn, Hans W, Acharya, Ashwin K, Rice, Julia E, Hedrick, James L, Waymouth, Robert M

“…Computational investigations with density functional theory (DFT) have been performed on the N-heterocyclic carbene (NHC) catalyzed ring-opening polymerization…”
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Accounting for Polarization Cost When Using Fixed Charge Force Fields. I. Method for Computing Energy by Swope, William C, Horn, Hans W, Rice, Julia E

“…Although it is not currently standard practice, the cost to change the electronic polarization from one appropriate for the gas phase to that implied by the…”
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Polymerizing Base Sensitive Cyclic Carbonates Using Acid Catalysis by Coady, Daniel J, Horn, Hans W, Jones, Gavin O, Sardon, Haritz, Engler, Amanda C, Waymouth, Robert M, Rice, Julia E, Yang, Yi Yan, Hedrick, James L

“…Organic acids were explored as a means to expand the library of cyclic carbonate monomers capable of undergoing controlled ring-opening polymerization. Various…”
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Accounting for Polarization Cost When Using Fixed Charge Force Fields. II. Method and Application for Computing Effect of Polarization Cost on Free Energy of Hydration by Swope, William C, Horn, Hans W, Rice, Julia E

“…Polarization cost is the energy needed to distort the wave function of a molecule from one appropriate to the gas phase to one appropriate for some condensed…”
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