Parker KA - Search Results

1

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy.

Shu Y , Dong SS , Parker KA , Bao JL , Zhang L , Truhlar DG . Shu Y , et al. Among authors: parker ka. Phys Chem Chem Phys. 2018 Dec 12;20(48):30209-30218. doi: 10.1039/c8cp04914a. Phys Chem Chem Phys. 2018. PMID: 30489584

2

The DQ and DQΦ electronic structure diabatization methods: Validation for general applications.

Hoyer CE, Parker K, Gagliardi L, Truhlar DG. Hoyer CE, et al. J Chem Phys. 2016 May 21;144(19):194101. doi: 10.1063/1.4948728. J Chem Phys. 2016. PMID: 27208930

3

Dual-Functional Tamm-Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S₁/S₀ Conical Intersections.

Shu Y, Parker KA, Truhlar DG. Shu Y, et al. Among authors: parker ka. J Phys Chem Lett. 2017 May 18;8(10):2107-2112. doi: 10.1021/acs.jpclett.7b00594. Epub 2017 Apr 27. J Phys Chem Lett. 2017. PMID: 28418680

4

Dual-Functional Tamm-Dancoff Approximation with Self-Interaction-Free Orbitals: Vertical Excitation Energies and Potential Energy Surfaces near an Intersection Seam.

Shu Y, Parker KA, Truhlar DG. Shu Y, et al. Among authors: parker ka. J Phys Chem A. 2017 Dec 28;121(51):9728-9735. doi: 10.1021/acs.jpca.7b11400. Epub 2017 Dec 18. J Phys Chem A. 2017. PMID: 29200293

5

Direct diabatization based on nonadiabatic couplings: the N/D method.

Varga Z, Parker KA, Truhlar DG. Varga Z, et al. Among authors: parker ka. Phys Chem Chem Phys. 2018 Nov 7;20(41):26643-26659. doi: 10.1039/c8cp03410a. Epub 2018 Oct 15. Phys Chem Chem Phys. 2018. PMID: 30320314

6

Conservation of Angular Momentum in Direct Nonadiabatic Dynamics.

Shu Y, Zhang L, Varga Z, Parker KA, Kanchanakungwankul S, Sun S, Truhlar DG. Shu Y, et al. Among authors: parker ka. J Phys Chem Lett. 2020 Feb 6;11(3):1135-1140. doi: 10.1021/acs.jpclett.9b03749. Epub 2020 Jan 28. J Phys Chem Lett. 2020. PMID: 31958368

7

Semiglobal diabatic potential energy matrix for the N-H photodissociation of methylamine.

Parker KA, Truhlar DG. Parker KA, et al. J Chem Phys. 2020 Jun 28;152(24):244309. doi: 10.1063/5.0008647. J Chem Phys. 2020. PMID: 32610943

8

Undulating Free Energy Landscapes Buffer Redox Chains from Environmental Fluctuations.

Parker KA, Beratan DN. Parker KA, et al. J Phys Chem B. 2024 Sep 19;128(37):8933-8945. doi: 10.1021/acs.jpcb.4c04637. Epub 2024 Sep 8. J Phys Chem B. 2024. PMID: 39244677

9

Efficiency Limits of Energy Conversion by Light-Driven Redox Chains.

Schultz JD, Parker KA, Therien MJ, Beratan DN. Schultz JD, et al. Among authors: parker ka. J Am Chem Soc. 2024 Nov 27;146(47):32805-32815. doi: 10.1021/jacs.4c13345. Epub 2024 Nov 12. J Am Chem Soc. 2024. PMID: 39530335

10

Mapping Simulated Two-Dimensional Spectra to Molecular Models Using Machine Learning.

Parker KA, Schultz JD, Singh N, Wasielewski MR, Beratan DN. Parker KA, et al. J Phys Chem Lett. 2022 Aug 18;13(32):7454-7461. doi: 10.1021/acs.jpclett.2c01913. Epub 2022 Aug 5. J Phys Chem Lett. 2022. PMID: 35930790

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