Tuckerman ME - Search Results

1

Machine learning the Hohenberg-Kohn map for molecular excited states.

Bai Y, Vogt-Maranto L, Tuckerman ME, Glover WJ. Bai Y, et al. Among authors: tuckerman me. Nat Commun. 2022 Nov 17;13(1):7044. doi: 10.1038/s41467-022-34436-w. Nat Commun. 2022. PMID: 36396634 Free PMC article.

2

Connecting solvation shell structure to proton transport kinetics in hydrogen-bonded networks via population correlation functions.

Chandra A, Tuckerman ME, Marx D. Chandra A, et al. Among authors: tuckerman me. Phys Rev Lett. 2007 Oct 5;99(14):145901. doi: 10.1103/PhysRevLett.99.145901. Epub 2007 Oct 4. Phys Rev Lett. 2007. PMID: 17930688

3

Concerted proton-electron transfer to dioxygen in water.

Snir O, Wang Y, Tuckerman ME, Geletii YV, Weinstock IA. Snir O, et al. Among authors: tuckerman me. J Am Chem Soc. 2010 Aug 25;132(33):11678-91. doi: 10.1021/ja104392k. J Am Chem Soc. 2010. PMID: 20684537

4

The mechanism of proton conduction in phosphoric acid.

Vilčiauskas L, Tuckerman ME, Bester G, Paddison SJ, Kreuer KD. Vilčiauskas L, et al. Among authors: tuckerman me. Nat Chem. 2012 Apr 22;4(6):461-6. doi: 10.1038/nchem.1329. Nat Chem. 2012. PMID: 22614380

5

Molecular dynamics simulations of aqueous solutions of ethanolamines.

López-Rendón R, Mora MA, Alejandre J, Tuckerman ME. López-Rendón R, et al. Among authors: tuckerman me. J Phys Chem B. 2006 Aug 3;110(30):14652-8. doi: 10.1021/jp0619540. J Phys Chem B. 2006. PMID: 16869568

6

First-principles calculation of the 17O NMR parameters of a calcium aluminosilicate glass.

Benoit M, Profeta M, Mauri F, Pickard CJ, Tuckerman ME. Benoit M, et al. Among authors: tuckerman me. J Phys Chem B. 2005 Apr 7;109(13):6052-60. doi: 10.1021/jp0492570. J Phys Chem B. 2005. PMID: 16851665

7

Preface: Special Topic on Nuclear Quantum Effects.

Tuckerman M, Ceperley D. Tuckerman M, et al. J Chem Phys. 2018 Mar 14;148(10):102001. doi: 10.1063/1.5026714. J Chem Phys. 2018. PMID: 29544330

8

Free Energy Reconstruction from Metadynamics or Adiabatic Free Energy Dynamics Simulations.

Cuendet MA, Tuckerman ME. Cuendet MA, et al. Among authors: tuckerman me. J Chem Theory Comput. 2014 Aug 12;10(8):2975-86. doi: 10.1021/ct500012b. J Chem Theory Comput. 2014. PMID: 26588271

9

Decomposing total IR spectra of aqueous systems into solute and solvent contributions: a computational approach using maximally localized Wannier orbitals.

Iftimie R, Tuckerman ME. Iftimie R, et al. Among authors: tuckerman me. J Chem Phys. 2005 Jun 1;122(21):214508. doi: 10.1063/1.1908950. J Chem Phys. 2005. PMID: 15974755

10

Tribute to Michael L. Klein: scientist, teacher, and mentor.

Sprik M, Siepmann I, Tobias D, Tuckerman M. Sprik M, et al. J Phys Chem B. 2006 Mar 2;110(8):3451-3. doi: 10.1021/jp060024d. J Phys Chem B. 2006. PMID: 16494396 No abstract available.

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