Truhlar DG - Search Results

1

DC24: A new density coherence functional for multiconfiguration density-coherence functional theory.

Zhang D, Shu Y, Truhlar DG. Zhang D, et al. Among authors: truhlar dg. J Comput Chem. 2024 Nov 8. doi: 10.1002/jcc.27522. Online ahead of print. J Comput Chem. 2024. PMID: 39513638

2

Reaction of Carbonyl Oxide with Hydroperoxymethyl Thioformate: Quantitative Kinetics and Atmospheric Implications.

Long B, Zhang YQ, Xie CL, Tan XF, Truhlar DG. Long B, et al. Among authors: truhlar dg. Research (Wash D C). 2024 Nov 8;7:0525. doi: 10.34133/research.0525. eCollection 2024. Research (Wash D C). 2024. PMID: 39525612 Free PMC article.

3

Semiclassical Nonadiabatic Molecular Dynamics Using Linearized Pair-Density Functional Theory.

Hennefarth MR, Truhlar DG, Gagliardi L. Hennefarth MR, et al. Among authors: truhlar dg. J Chem Theory Comput. 2024 Oct 22;20(20):8741-8748. doi: 10.1021/acs.jctc.4c01061. Epub 2024 Oct 9. J Chem Theory Comput. 2024. PMID: 39383493

4

Unraveling Chain Branching in Cool Flames.

Hu Z, Xie C, Chen S, Zhu Q, Chen W, Xu Q, Liu B, He Y, Xing L, Truhlar DG, Wang Z. Hu Z, et al. Among authors: truhlar dg. J Am Chem Soc. 2024 Oct 2. doi: 10.1021/jacs.4c06804. Online ahead of print. J Am Chem Soc. 2024. PMID: 39356136

5

Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence.

Shu Y, Varga Z, Parameswaran AM, Truhlar DG. Shu Y, et al. Among authors: truhlar dg. J Chem Theory Comput. 2024 Aug 6. doi: 10.1021/acs.jctc.4c00716. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39106186

6

Small Representative Databases for Testing and Validating Density Functionals and Other Electronic Structure Methods.

Shu Y, Zhu Z, Kanchanakungwankul S, Truhlar DG. Shu Y, et al. Among authors: truhlar dg. J Phys Chem A. 2024 Aug 8;128(31):6412-6422. doi: 10.1021/acs.jpca.4c03137. Epub 2024 Jul 24. J Phys Chem A. 2024. PMID: 39046238

7

Kinetics and Mechanism of the Singlet Oxygen Atom Reaction with Dimethyl Ether.

Zhong H, Meng Q, Mei B, Thawko A, Yan C, Liu N, Mao X, Wang Z, Wysocki G, Truhlar DG, Ju Y. Zhong H, et al. Among authors: truhlar dg. J Phys Chem Lett. 2024 Jun 13;15(23):6158-6165. doi: 10.1021/acs.jpclett.4c00907. Epub 2024 Jun 5. J Phys Chem Lett. 2024. PMID: 38836585

8

Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients.

Shu Y, Truhlar DG. Shu Y, et al. Among authors: truhlar dg. J Chem Theory Comput. 2024 Jun 11;20(11):4396-4426. doi: 10.1021/acs.jctc.4c00424. Epub 2024 May 31. J Chem Theory Comput. 2024. PMID: 38819014 Review.

9

Quantitative kinetics reveal that reactions of HO₂ are a significant sink for aldehydes in the atmosphere and may initiate the formation of highly oxygenated molecules via autoxidation.

Gao Q, Shen C, Zhang H, Long B, Truhlar DG. Gao Q, et al. Among authors: truhlar dg. Phys Chem Chem Phys. 2024 Jun 6;26(22):16160-16174. doi: 10.1039/d4cp00693c. Phys Chem Chem Phys. 2024. PMID: 38787752

10

Direct Observation of Covalently Bound Clusters in Resonantly Stabilized Radical Reactions and Implications for Carbonaceous Particle Growth.

Wang H, Guan J, Gao J, Zhang J, Xu Q, Xu G, Jiang L, Xing L, Truhlar DG, Wang Z. Wang H, et al. Among authors: truhlar dg. J Am Chem Soc. 2024 May 15;146(19):13571-13579. doi: 10.1021/jacs.4c03417. Epub 2024 May 6. J Am Chem Soc. 2024. PMID: 38710105

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