Sit PH - Search Results

1

Hydro-Assisted Self-Regenerating Brominated N-Alkylated Thiophene Diketopyrrolopyrrole Dye Nanofibers-A Sustainable Synthesis Route for Renewable Air Filter Materials.

Ravi SK, Singh VK, Suresh L, Ku C, Sanjairaj V, Nandakumar DK, Chen Y, Sun W, Sit PH, Tan SC. Ravi SK, et al. Among authors: sit ph. Small. 2020 Apr;16(14):e1906319. doi: 10.1002/smll.201906319. Epub 2020 Mar 17. Small. 2020. PMID: 32182408

2

Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions.

Ku C, Sit PH. Ku C, et al. Among authors: sit ph. J Chem Theory Comput. 2019 Sep 10;15(9):4781-4789. doi: 10.1021/acs.jctc.9b00281. Epub 2019 Aug 7. J Chem Theory Comput. 2019. PMID: 31339717

3

Evaluation of optical band gaps and dopant state energies in transition metal oxides using oxidation-state constrained density functional theory.

Ku C, Sit PH. Ku C, et al. Among authors: sit ph. J Phys Condens Matter. 2021 Jul 8;33(36). doi: 10.1088/1361-648X/ac0cb8. J Phys Condens Matter. 2021. PMID: 34144539

4

Predicting the Mechanisms for H₂O₂ Activation and Phenol Oxidation Catalyzed by Modified Graphene-Based Systems Using Density Functional Theory.

Gong B, Ku C, Yu HQ, Sit PH. Gong B, et al. Among authors: sit ph. ACS Appl Mater Interfaces. 2022 Aug 10;14(31):35682-35693. doi: 10.1021/acsami.2c08129. Epub 2022 Aug 1. ACS Appl Mater Interfaces. 2022. PMID: 35913082

5

Thermodynamic Properties of Hydrogen-Producing Cobaloxime Catalysts: A Density Functional Theory Analysis.

Chen J, Sit PH. Chen J, et al. Among authors: sit ph. ACS Omega. 2019 Jan 9;4(1):582-592. doi: 10.1021/acsomega.8b02107. eCollection 2019 Jan 31. ACS Omega. 2019. PMID: 31459350 Free PMC article.

6

Density Functional Theory and Car-Parrinello Molecular Dynamics Study of the Hydrogen-Producing Mechanism of the Co(dmgBF₂)₂ and Co(dmgH)₂ Cobaloxime Complexes in Acetonitrile-Water Solvent.

Chen J, Sit PH. Chen J, et al. Among authors: sit ph. J Phys Chem A. 2017 May 11;121(18):3515-3525. doi: 10.1021/acs.jpca.7b00163. Epub 2017 May 1. J Phys Chem A. 2017. PMID: 28429940

7

Evaluation of Electronic Coupling in Transition-Metal Systems Using DFT: Application to the Hexa-Aquo Ferric-Ferrous Redox Couple.

Migliore A, Sit PH, Klein ML. Migliore A, et al. Among authors: sit ph. J Chem Theory Comput. 2009 Feb 10;5(2):307-23. doi: 10.1021/ct800340v. J Chem Theory Comput. 2009. PMID: 26610107

8

First-Principles Understanding of the Staging Properties of the Graphite Intercalation Compounds towards Dual-Ion Battery Applications.

Zhou W, Sit PH. Zhou W, et al. Among authors: sit ph. ACS Omega. 2020 Jul 16;5(29):18289-18300. doi: 10.1021/acsomega.0c01950. eCollection 2020 Jul 28. ACS Omega. 2020. PMID: 32743204 Free PMC article.

9

Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase.

Sit PH, Migliore A, Ho MH, Klein ML. Sit PH, et al. J Chem Theory Comput. 2010 Sep 14;6(9):2896-909. doi: 10.1021/ct900599q. J Chem Theory Comput. 2010. PMID: 26616089

10

Chemical dynamics of the first proton-coupled electron transfer of water oxidation on TiO2 anatase.

Chen J, Li YF, Sit P, Selloni A. Chen J, et al. J Am Chem Soc. 2013 Dec 18;135(50):18774-7. doi: 10.1021/ja410685m. Epub 2013 Dec 10. J Am Chem Soc. 2013. PMID: 24308541

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