Markland TE - Search Results

1

Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments.

Chen MS, Zuehlsdorff TJ, Morawietz T, Isborn CM, Markland TE. Chen MS, et al. Among authors: markland te. J Phys Chem Lett. 2020 Sep 17;11(18):7559-7568. doi: 10.1021/acs.jpclett.0c02168. Epub 2020 Aug 27. J Phys Chem Lett. 2020. PMID: 32808797

2

Nonadiabatic Dynamics in Atomistic Environments: Harnessing Quantum-Classical Theory with Generalized Quantum Master Equations.

Pfalzgraff WC, Kelly A, Markland TE. Pfalzgraff WC, et al. Among authors: markland te. J Phys Chem Lett. 2015 Dec 3;6(23):4743-8. doi: 10.1021/acs.jpclett.5b02131. Epub 2015 Nov 17. J Phys Chem Lett. 2015. PMID: 26563917

3

Simulating Nuclear and Electronic Quantum Effects in Enzymes.

Wang L, Isborn CM, Markland TE. Wang L, et al. Among authors: markland te. Methods Enzymol. 2016;577:389-418. doi: 10.1016/bs.mie.2016.05.047. Epub 2016 Jul 15. Methods Enzymol. 2016. PMID: 27498646 Review.

4

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects.

Marsalek O, Markland TE. Marsalek O, et al. Among authors: markland te. J Phys Chem Lett. 2017 Apr 6;8(7):1545-1551. doi: 10.1021/acs.jpclett.7b00391. Epub 2017 Mar 22. J Phys Chem Lett. 2017. PMID: 28296422

5

Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site.

Wang L, Fried SD, Markland TE. Wang L, et al. Among authors: markland te. J Phys Chem B. 2017 Oct 26;121(42):9807-9815. doi: 10.1021/acs.jpcb.7b06985. Epub 2017 Oct 11. J Phys Chem B. 2017. PMID: 28915043

6

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range.

Morawietz T, Marsalek O, Pattenaude SR, Streacker LM, Ben-Amotz D, Markland TE. Morawietz T, et al. Among authors: markland te. J Phys Chem Lett. 2018 Feb 15;9(4):851-857. doi: 10.1021/acs.jpclett.8b00133. Epub 2018 Feb 7. J Phys Chem Lett. 2018. PMID: 29394069

7

Unraveling electronic absorption spectra using nuclear quantum effects: Photoactive yellow protein and green fluorescent protein chromophores in water.

Zuehlsdorff TJ, Napoli JA, Milanese JM, Markland TE, Isborn CM. Zuehlsdorff TJ, et al. Among authors: markland te. J Chem Phys. 2018 Jul 14;149(2):024107. doi: 10.1063/1.5025517. J Chem Phys. 2018. PMID: 30007372

8

The Quest for Accurate Liquid Water Properties from First Principles.

Ruiz Pestana L, Marsalek O, Markland TE, Head-Gordon T. Ruiz Pestana L, et al. Among authors: markland te. J Phys Chem Lett. 2018 Sep 6;9(17):5009-5016. doi: 10.1021/acs.jpclett.8b02400. Epub 2018 Aug 21. J Phys Chem Lett. 2018. PMID: 30118601

9

Beyond Badger's Rule: The Origins and Generality of the Structure-Spectra Relationship of Aqueous Hydrogen Bonds.

Boyer MA, Marsalek O, Heindel JP, Markland TE, McCoy AB, Xantheas SS. Boyer MA, et al. Among authors: markland te. J Phys Chem Lett. 2019 Mar 7;10(5):918-924. doi: 10.1021/acs.jpclett.8b03790. Epub 2019 Feb 14. J Phys Chem Lett. 2019. PMID: 30735052

10

Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches.

Zuehlsdorff TJ, Montoya-Castillo A, Napoli JA, Markland TE, Isborn CM. Zuehlsdorff TJ, et al. Among authors: markland te. J Chem Phys. 2019 Aug 21;151(7):074111. doi: 10.1063/1.5114818. J Chem Phys. 2019. PMID: 31438704

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