Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15
Wang, Lee-Ping, McKiernan, Keri A, Gomes, Joseph, Beauchamp, Kyle A, Head-Gordon, Teresa, Rice, Julia E, Swope, William C, Martínez, Todd J, Pande, Vijay S
Published in The journal of physical chemistry. B (27.04.2017)
Published in The journal of physical chemistry. B (27.04.2017)
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Journal Article
Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices
Gao, Qi, Nakamura, Hajime, Gujarati, Tanvi P, Jones, Gavin O, Rice, Julia E, Wood, Stephen P, Pistoia, Marco, Garcia, Jeannette M, Yamamoto, Naoki
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.03.2021)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.03.2021)
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Journal Article
Formation of bis-benzimidazole and bis-benzoxazole through organocatalytic depolymerization of poly(ethylene terephthalate) and its mechanism
Fukushima, Kazuki, Jones, Gavin O, Horn, Hans W, Rice, Julia E, Kato, Takashi, Hedrick, James L
Published in Polymer chemistry (14.08.2020)
Published in Polymer chemistry (14.08.2020)
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Journal Article
Mechanisms of Organocatalytic Amidation and Trans-Esterification of Aromatic Esters As a Model for the Depolymerization of Poly(ethylene) Terephthalate
Horn, Hans W, Jones, Gavin O, Wei, DiDi S, Fukushima, Kazuki, Lecuyer, Julien M, Coady, Daniel J, Hedrick, James L, Rice, Julia E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.12.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (27.12.2012)
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Journal Article
Advanced chemical recycling of poly(ethylene terephthalate) through organocatalytic aminolysis
Fukushima, Kazuki, Lecuyer, Julien M., Wei, Di S., Horn, Hans W., Jones, Gavin O., Al-Megren, Hamid A., Alabdulrahman, Abdullah M., Alsewailem, Fares D., McNeil, Melanie A., Rice, Julia E., Hedrick, James L.
Published in Polymer chemistry (01.01.2013)
Published in Polymer chemistry (01.01.2013)
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Journal Article
Organic Acid-Catalyzed Polyurethane Formation via a Dual-Activated Mechanism: Unexpected Preference of N‑Activation over O‑Activation of Isocyanates
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
Published in Journal of the American Chemical Society (30.10.2013)
Published in Journal of the American Chemical Society (30.10.2013)
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Journal Article
The Reaction Mechanism for the Organocatalytic Ring-Opening Polymerization of l-Lactide Using a Guanidine-Based Catalyst: Hydrogen-Bonded or Covalently Bound?
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
Published in Journal of the American Chemical Society (28.05.2008)
Published in Journal of the American Chemical Society (28.05.2008)
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Journal Article
Dominant Decomposition Pathways for Ethereal Solvents in Li–O2 Batteries
García, Jeannette M, Horn, Hans W, Rice, Julia E
Published in The journal of physical chemistry letters (21.05.2015)
Published in The journal of physical chemistry letters (21.05.2015)
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Journal Article
Hydrogen-Bonding Catalysts Based on Fluorinated Alcohol Derivatives for Living Polymerization
Coulembier, Olivier, Sanders, Daniel P, Nelson, Alshakim, Hollenbeck, Andrew N, Horn, Hans W, Rice, Julia E, Fujiwara, Masaki, Dubois, Philippe, Hedrick, James L
Published in Angewandte Chemie (International ed.) (01.01.2009)
Published in Angewandte Chemie (International ed.) (01.01.2009)
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Journal Article
Acyclic Guanidines as Organic Catalysts for Living Polymerization of Lactide
Zhang, Lei, Pratt, Russell C, Nederberg, Fredrik, Horn, Hans W, Rice, Julia E, Waymouth, Robert M, Wade, Charles G, Hedrick, James L
Published in Macromolecules (09.02.2010)
Published in Macromolecules (09.02.2010)
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Journal Article
Quantum computation of reactions on surfaces using local embedding
Gujarati, Tanvi P., Motta, Mario, Friedhoff, Triet Nguyen, Rice, Julia E., Nguyen, Nam, Barkoutsos, Panagiotis Kl, Thompson, Richard J., Smith, Tyler, Kagele, Marna, Brei, Mark, Jones, Barbara A., Williams, Kristen
Published in npj quantum information (12.09.2023)
Published in npj quantum information (12.09.2023)
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Journal Article
Catalyst Chelation Effects in Organocatalyzed Ring-Opening Polymerization of Lactide
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
Published in ACS macro letters (17.01.2012)
Published in ACS macro letters (17.01.2012)
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Journal Article
N‑Electron Valence Perturbation Theory with Reference Wave Functions from Quantum Computing: Application to the Relative Stability of Hydroxide Anion and Hydroxyl Radical
Tammaro, Alessandro, Galli, Davide E., Rice, Julia E., Motta, Mario
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.01.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.01.2023)
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Journal Article
Computational Investigations on Base-Catalyzed Diaryl Ether Formation
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
Published in Journal of organic chemistry (07.06.2013)
Published in Journal of organic chemistry (07.06.2013)
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Journal Article
Identifying Molecular Structural Aromaticity for Hydrocarbon Classification
Fortenberry, Ryan C, Novak, Carlie M, Lee, Timothy J, Bera, Partha P, Rice, Julia E
Published in ACS omega (30.11.2018)
Published in ACS omega (30.11.2018)
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Journal Article
Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory
D'Cunha, Ruhee, Crawford, T Daniel, Motta, Mario, Rice, Julia E
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (20.04.2023)
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Journal Article
Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
Motta, Mario, Gujarati, Tanvi P, Rice, Julia E, Kumar, Ashutosh, Masteran, Conner, Latone, Joseph A, Lee, Eunseok, Valeev, Edward F, Takeshita, Tyler Y
Published in Physical chemistry chemical physics : PCCP (14.11.2020)
Published in Physical chemistry chemical physics : PCCP (14.11.2020)
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