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Items: 1 to 50 of 75

1.

Benzimidazoles as Metal-Free and Recyclable Hydrides for CO2 Reduction to Formate.

Lim CH, Ilic S, Alherz A, Worrell BT, Bacon SS, Hynes JT, Glusac KD, Musgrave CB.

J Am Chem Soc. 2019 Jan 9;141(1):272-280. doi: 10.1021/jacs.8b09653. Epub 2018 Dec 10.

PMID:
30477302
2.

Renewable Hydride Donors for the Catalytic Reduction of CO2: A Thermodynamic and Kinetic Study.

Alherz A, Lim CH, Kuo YC, Lehman P, Cha J, Hynes JT, Musgrave CB.

J Phys Chem B. 2018 Nov 8;122(44):10179-10189. doi: 10.1021/acs.jpcb.8b08536. Epub 2018 Oct 30.

PMID:
30290115
3.

Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy.

Alherz A, Lim CH, Hynes JT, Musgrave CB.

J Phys Chem B. 2018 Jan 25;122(3):1278-1288. doi: 10.1021/acs.jpcb.7b12093. Epub 2018 Jan 5.

PMID:
29251933
4.

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics.

Wilkins DM, Manolopoulos DE, Pipolo S, Laage D, Hynes JT.

J Phys Chem Lett. 2017 Jun 15;8(12):2602-2607. doi: 10.1021/acs.jpclett.7b00979. Epub 2017 May 30.

PMID:
28530836
5.

Perspective: Structure and ultrafast dynamics of biomolecular hydration shells.

Laage D, Elsaesser T, Hynes JT.

Struct Dyn. 2017 Apr 20;4(4):044018. doi: 10.1063/1.4981019. eCollection 2017 Jul.

6.

Dihydropteridine/Pteridine as a 2H+/2e- Redox Mediator for the Reduction of CO2 to Methanol: A Computational Study.

Lim CH, Holder AM, Hynes JT, Musgrave CB.

J Phys Chem B. 2017 Apr 27;121(16):4158-4167. doi: 10.1021/acs.jpcb.7b01224. Epub 2017 Apr 18.

PMID:
28375636
7.

Water Dynamics in the Hydration Shells of Biomolecules.

Laage D, Elsaesser T, Hynes JT.

Chem Rev. 2017 Aug 23;117(16):10694-10725. doi: 10.1021/acs.chemrev.6b00765. Epub 2017 Mar 1. Review.

8.

Solvation Dynamics in Liquid Water. III. Energy Fluxes and Structural Changes.

Rey R, Hynes JT.

J Phys Chem B. 2017 Feb 16;121(6):1377-1385. doi: 10.1021/acs.jpcb.6b11805. Epub 2017 Feb 1.

PMID:
28095693
9.

Non-adiabatic transition probability dependence on conical intersection topography.

Malhado JP, Hynes JT.

J Chem Phys. 2016 Nov 21;145(19):194104.

10.

Solvation Dynamics in Water: 2. Energy Fluxes on Excited- and Ground-State Surfaces.

Rey R, Hynes JT.

J Phys Chem B. 2016 Nov 3;120(43):11287-11297. Epub 2016 Oct 26.

PMID:
27740771
11.

Dynamical Disorder in the DNA Hydration Shell.

Duboué-Dijon E, Fogarty AC, Hynes JT, Laage D.

J Am Chem Soc. 2016 Jun 22;138(24):7610-20. doi: 10.1021/jacs.6b02715. Epub 2016 Jun 9.

PMID:
27240107
12.

Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics.

Daschakraborty S, Kiefer PM, Miller Y, Motro Y, Pines D, Pines E, Hynes JT.

J Phys Chem B. 2016 Mar 10;120(9):2271-80. doi: 10.1021/acs.jpcb.5b12742. Epub 2016 Mar 2.

13.

Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path.

Daschakraborty S, Kiefer PM, Miller Y, Motro Y, Pines D, Pines E, Hynes JT.

J Phys Chem B. 2016 Mar 10;120(9):2281-90. doi: 10.1021/acs.jpcb.5b12744. Epub 2016 Mar 2.

14.

How Acidic Is Carbonic Acid?

Pines D, Ditkovich J, Mukra T, Miller Y, Kiefer PM, Daschakraborty S, Hynes JT, Pines E.

J Phys Chem B. 2016 Mar 10;120(9):2440-51. doi: 10.1021/acs.jpcb.5b12428. Epub 2016 Feb 29.

15.

Catalytic Reduction of CO2 by Renewable Organohydrides.

Lim CH, Holder AM, Hynes JT, Musgrave CB.

J Phys Chem Lett. 2015 Dec 17;6(24):5078-92. doi: 10.1021/acs.jpclett.5b01827. Epub 2015 Dec 10.

PMID:
26722706
16.

Are there dynamical effects in enzyme catalysis? Some thoughts concerning the enzymatic chemical step.

Tuñón I, Laage D, Hynes JT.

Arch Biochem Biophys. 2015 Sep 15;582:42-55. doi: 10.1016/j.abb.2015.06.004. Epub 2015 Jun 15.

17.

Solvation Dynamics in Liquid Water. 1. Ultrafast Energy Fluxes.

Rey R, Hynes JT.

J Phys Chem B. 2015 Jun 18;119(24):7558-70. doi: 10.1021/jp5113922. Epub 2015 Jan 30.

PMID:
25635521
18.

Non-adiabatic dynamics close to conical intersections and the surface hopping perspective.

Malhado JP, Bearpark MJ, Hynes JT.

Front Chem. 2014 Nov 21;2:97. doi: 10.3389/fchem.2014.00097. eCollection 2014. Review.

19.

Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols.

Pines D, Keinan S, Kiefer PM, Hynes JT, Pines E.

J Phys Chem B. 2015 Jul 23;119(29):9278-86. doi: 10.1021/jp509914w. Epub 2014 Dec 9.

PMID:
25420059
20.

Reduction of CO2 to methanol catalyzed by a biomimetic organo-hydride produced from pyridine.

Lim CH, Holder AM, Hynes JT, Musgrave CB.

J Am Chem Soc. 2014 Nov 12;136(45):16081-95. doi: 10.1021/ja510131a. Epub 2014 Nov 4.

PMID:
25323134
21.

Molecules in motion: chemical reaction and allied dynamics in solution and elsewhere.

Hynes JT.

Annu Rev Phys Chem. 2015 Apr;66:1-20. doi: 10.1146/annurev-physchem-040214-121833. Epub 2014 Sep 29.

PMID:
25293391
22.

Solvent-induced O-H vibration red-shifts of oxygen-acids in hydrogen-bonded O-H···base complexes.

Keinan S, Pines D, Kiefer PM, Hynes JT, Pines E.

J Phys Chem B. 2015 Jan 22;119(3):679-92. doi: 10.1021/jp502553r. Epub 2014 Jul 15.

PMID:
24975617
23.

Solvent-induced red-shifts for the proton stretch vibrational frequency in a hydrogen-bonded complex. 1. A valence bond-based theoretical approach.

Kiefer PM, Pines E, Pines D, Hynes JT.

J Phys Chem B. 2014 Jul 17;118(28):8330-51. doi: 10.1021/jp501815j. Epub 2014 May 29.

PMID:
24807301
24.
25.

Roles of the Lewis acid and base in the chemical reduction of CO2 catalyzed by frustrated Lewis pairs.

Lim CH, Holder AM, Hynes JT, Musgrave CB.

Inorg Chem. 2013 Sep 3;52(17):10062-6. doi: 10.1021/ic4013729. Epub 2013 Aug 13.

PMID:
23941178
26.

Modeling spatial correlation of DNA deformation: DNA allostery in protein binding.

Xu X, Ge H, Gu C, Gao YQ, Wang SS, Thio BJ, Hynes JT, Xie XS, Cao J.

J Phys Chem B. 2013 Oct 24;117(42):13378-87. doi: 10.1021/jp4047243. Epub 2013 Jul 8.

27.

Biomolecular hydration dynamics: a jump model perspective.

Fogarty AC, Duboué-Dijon E, Sterpone F, Hynes JT, Laage D.

Chem Soc Rev. 2013 Jul 7;42(13):5672-83. doi: 10.1039/c3cs60091b. Review.

PMID:
23612685
28.

Photoisomerization for a model protonated Schiff base in solution: sloped/peaked conical intersection perspective.

Malhado JP, Hynes JT.

J Chem Phys. 2012 Dec 14;137(22):22A543. doi: 10.1063/1.4754505.

PMID:
23249080
29.

Ultrafast librational relaxation of H2O in liquid water.

Petersen J, Møller KB, Rey R, Hynes JT.

J Phys Chem B. 2013 Apr 25;117(16):4541-52. doi: 10.1021/jp308648u. Epub 2012 Nov 26.

PMID:
23131075
30.

Multistep drug intercalation: molecular dynamics and free energy studies of the binding of daunomycin to DNA.

Wilhelm M, Mukherjee A, Bouvier B, Zakrzewska K, Hynes JT, Lavery R.

J Am Chem Soc. 2012 May 23;134(20):8588-96. doi: 10.1021/ja301649k. Epub 2012 May 11.

PMID:
22548344
31.

Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation.

Rey R, Hynes JT.

Phys Chem Chem Phys. 2012 May 14;14(18):6332-42. doi: 10.1039/c2cp23555b. Epub 2012 Mar 8.

PMID:
22402668
32.

Water reorientation dynamics in the first hydration shells of F- and I-.

Boisson J, Stirnemann G, Laage D, Hynes JT.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19895-901. doi: 10.1039/c1cp21834d. Epub 2011 Sep 13.

PMID:
21915404
33.

Non-monotonic dependence of water reorientation dynamics on surface hydrophilicity: competing effects of the hydration structure and hydrogen-bond strength.

Stirnemann G, Castrillón SR, Hynes JT, Rossky PJ, Debenedetti PG, Laage D.

Phys Chem Chem Phys. 2011 Nov 28;13(44):19911-7. doi: 10.1039/c1cp21916b. Epub 2011 Sep 6.

PMID:
21897944
34.

Water jump reorientation: from theoretical prediction to experimental observation.

Laage D, Stirnemann G, Sterpone F, Hynes JT.

Acc Chem Res. 2012 Jan 17;45(1):53-62. doi: 10.1021/ar200075u. Epub 2011 Jul 13.

PMID:
21749157
35.

Theoretical study of O--O single bond formation in the oxidation of water by the ruthenium blue dimer.

Bianco R, Hay PJ, Hynes JT.

J Phys Chem A. 2011 Jul 14;115(27):8003-16. doi: 10.1021/jp200309d. Epub 2011 Jun 20.

PMID:
21615127
36.

A simple model for barrier frequencies for enzymatic reactions.

Tuñón I, Hynes JT.

Chemphyschem. 2011 Jan 17;12(1):184-90. doi: 10.1002/cphc.201000774. Epub 2010 Dec 7.

PMID:
21226200
37.

Reorientation and allied dynamics in water and aqueous solutions.

Laage D, Stirnemann G, Sterpone F, Rey R, Hynes JT.

Annu Rev Phys Chem. 2011;62:395-416. doi: 10.1146/annurev.physchem.012809.103503.

PMID:
21219140
38.

Water reorientation, hydrogen-bond dynamics and 2D-IR spectroscopy next to an extended hydrophobic surface.

Stirnemann G, Rossky PJ, Hynes JT, Laage D.

Faraday Discuss. 2010;146:263-81; discussion 283-98, 395-401.

PMID:
21043427
39.

Dynamical friction effects on the photoisomerization of a model protonated Schiff base in solution.

Malhado JP, Spezia R, Hynes JT.

J Phys Chem A. 2011 Apr 28;115(16):3720-35. doi: 10.1021/jp106096m. Epub 2010 Oct 8.

PMID:
20932049
40.

Dissociation of nitric acid at an aqueous surface: Large amplitude motions in the contact ion pair to solvent-separated ion pair conversion.

Wang S, Bianco R, Hynes JT.

Phys Chem Chem Phys. 2010 Aug 1;12(29):8241-9. doi: 10.1039/c002299n. Epub 2010 May 24.

PMID:
20498901
41.

Water hydrogen bond dynamics in aqueous solutions of amphiphiles.

Stirnemann G, Hynes JT, Laage D.

J Phys Chem B. 2010 Mar 4;114(8):3052-9. doi: 10.1021/jp9116886.

PMID:
20141150
42.

Water hydrogen-bond dynamics around amino acids: the key role of hydrophilic hydrogen-bond acceptor groups.

Sterpone F, Stirnemann G, Hynes JT, Laage D.

J Phys Chem B. 2010 Feb 11;114(5):2083-9. doi: 10.1021/jp9119793.

PMID:
20085364
43.

Pathways for H2O bend vibrational relaxation in liquid water.

Rey R, Ingrosso F, Elsaesser T, Hynes JT.

J Phys Chem A. 2009 Aug 6;113(31):8949-62. doi: 10.1021/jp9036342.

PMID:
19719303
44.

Vibrational symmetry breaking of NO3- in aqueous solution: NO asymmetric stretch frequency distribution and mean splitting.

Ramesh SG, Re S, Boisson J, Hynes JT.

J Phys Chem A. 2010 Jan 28;114(3):1255-69. doi: 10.1021/jp903626t.

PMID:
19689153
45.

Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water.

Ingrosso F, Rey R, Elsaesser T, Hynes JT.

J Phys Chem A. 2009 Jun 18;113(24):6657-65. doi: 10.1021/jp9022713.

PMID:
19469516
46.

Why water reorientation slows without iceberg formation around hydrophobic solutes.

Laage D, Stirnemann G, Hynes JT.

J Phys Chem B. 2009 Feb 26;113(8):2428-35. doi: 10.1021/jp809521t.

PMID:
19193030
47.

Depth-dependent dissociation of nitric acid at an aqueous surface: Car-Parrinello molecular dynamics.

Wang S, Bianco R, Hynes JT.

J Phys Chem A. 2009 Feb 19;113(7):1295-307. doi: 10.1021/jp808533y.

PMID:
19173580
48.

Echoes of a salty exchange.

Laage D, Hynes JT.

Proc Natl Acad Sci U S A. 2009 Jan 27;106(4):967-8. doi: 10.1073/pnas.0812306106. Epub 2009 Jan 21. No abstract available.

49.

Editorial: Pushing through interdisciplinary boundaries.

De Schryver FC, Hynes JT.

Chemphyschem. 2009 Jan 12;10(1):4. doi: 10.1002/cphc.200800824. No abstract available.

PMID:
19130543
50.

On the molecular mechanism of water reorientation.

Laage D, Hynes JT.

J Phys Chem B. 2008 Nov 13;112(45):14230-42. doi: 10.1021/jp805217u. Epub 2008 Oct 23.

PMID:
18942871

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