Head-Gordon M - Search Results

1

Femtosecond symmetry breaking and coherent relaxation of methane cations via x-ray spectroscopy.

Ridente E, Hait D, Haugen EA, Ross AD, Neumark DM, Head-Gordon M, Leone SR. Ridente E, et al. Science. 2023 May 19;380(6646):713-717. doi: 10.1126/science.adg4421. Epub 2023 May 4. Science. 2023. PMID: 37141314

2

Dissociative photoionization of glycerol and its dimer occurs predominantly via a ternary hydrogen-bridged ion-molecule complex.

Bell F, Ruan QN, Golan A, Horn PR, Ahmed M, Leone SR, Head-Gordon M. Bell F, et al. J Am Chem Soc. 2013 Sep 25;135(38):14229-39. doi: 10.1021/ja405511v. Epub 2013 Sep 11. J Am Chem Soc. 2013. PMID: 23924376

3

How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values.

Hait D, Head-Gordon M. Hait D, et al. J Chem Theory Comput. 2018 Apr 10;14(4):1969-1981. doi: 10.1021/acs.jctc.7b01252. Epub 2018 Mar 28. J Chem Theory Comput. 2018. PMID: 29562129

4

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS.

Hait D, Head-Gordon M. Hait D, et al. J Chem Phys. 2018 May 7;148(17):171102. doi: 10.1063/1.5031027. J Chem Phys. 2018. PMID: 29739217

5

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry.

Hait D , Head-Gordon M . Hait D , et al. Phys Chem Chem Phys. 2018 Aug 1;20(30):19800-19810. doi: 10.1039/c8cp03569e. Phys Chem Chem Phys. 2018. PMID: 30028466

6

Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism.

Lucas M, Thomas AM, Yang T, Kaiser RI, Mebel AM, Hait D, Head-Gordon M. Lucas M, et al. J Phys Chem Lett. 2018 Sep 6;9(17):5135-5142. doi: 10.1021/acs.jpclett.8b02303. Epub 2018 Aug 27. J Phys Chem Lett. 2018. PMID: 30133285

7

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number.

Hait D, Head-Gordon M. Hait D, et al. J Phys Chem Lett. 2018 Nov 1;9(21):6280-6288. doi: 10.1021/acs.jpclett.8b02417. Epub 2018 Oct 19. J Phys Chem Lett. 2018. PMID: 30339010

8

Tracing the 267 nm-Induced Radical Formation in Dimethyl Disulfide Using Time-Resolved X-ray Absorption Spectroscopy.

Schnorr K, Bhattacherjee A, Oosterbaan KJ, Delcey MG, Yang Z, Xue T, Attar AR, Chatterley AS, Head-Gordon M, Leone SR, Gessner O. Schnorr K, et al. J Phys Chem Lett. 2019 Mar 21;10(6):1382-1387. doi: 10.1021/acs.jpclett.9b00159. Epub 2019 Mar 11. J Phys Chem Lett. 2019. PMID: 30835480

9

Well-behaved versus ill-behaved density functionals for single bond dissociation: Separating success from disaster functional by functional for stretched H₂.

Hait D, Rettig A, Head-Gordon M. Hait D, et al. J Chem Phys. 2019 Mar 7;150(9):094115. doi: 10.1063/1.5080122. J Chem Phys. 2019. PMID: 30849907

10

Chemoenzymatic Platform for Synthesis of Chiral Organofluorines Based on Type II Aldolases.

Fang J, Hait D, Head-Gordon M, Chang MCY. Fang J, et al. Angew Chem Int Ed Engl. 2019 Aug 19;58(34):11841-11845. doi: 10.1002/anie.201906805. Epub 2019 Jul 19. Angew Chem Int Ed Engl. 2019. PMID: 31240790 Free PMC article.

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