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Items: 1 to 50 of 205

1.

Photo-protection/photo-damage in natural systems: general discussion.

Ashfold M, Bai S, Bradforth S, Chabera P, Cina J, Crespo-Hernández CE, das Neves Rodrigues N, Duchi M, Fleming G, Grieco C, Habershon S, Haggmark M, Hammes-Schiffer S, Hsieh ST, Kohler B, Lokstein H, Marcus A, Martinez T, Matsika S, Oliver TAA, Ortiz-Rodríguez L, Polivka T, Son M, Stavros V, Steen C, Turner M, Walla PJ, Woolley J.

Faraday Discuss. 2019 Jul 11;216(0):538-563. doi: 10.1039/c9fd90031d. No abstract available.

PMID:
31273373
2.

Photovoltaics and bio-inspired light harvesting: general discussion.

Ashfold M, Bender J, Bittner E, Cina J, Crespo-Hernández CE, das Neves Rodrigues N, Dawlaty J, Dill R, Dodin A, Duchi M, Estergreen L, Gate G, Gaynor J, Ginsberg N, Grieco C, Hammes-Schiffer S, Huxter V, Irgen-Gioro S, Joy J, Kohler B, Korovina N, Mahl J, Marcus A, Martinez T, Morenz K, Morris A, Ogilvie J, Oliver TAA, Penfold T, Persson P, Roberts T, Schwartz B, Song Y, Thompson M, Wasielewski M, Weiss E, Williams K.

Faraday Discuss. 2019 Jul 11;216(0):269-300. doi: 10.1039/c9fd90028d. No abstract available.

PMID:
31270516
3.

Energy and charge-transfer in natural photosynthesis: general discussion.

Bai S, Balevicius V Jr, Bittner E, Cheng YC, Chergui M, Cina J, das Neves Rodrigues N, Datta A, Dawlaty J, Dodin A, Fingerhut B, Fleming G, Ginsberg N, Hammes-Schiffer S, Huxter V, Kohler B, Lee Y, Leggett G, Marcus A, Morenz K, Ogilvie J, Olaya-Castro A, Oliver TAA, Son M, Song Y, Stavros V.

Faraday Discuss. 2019 Jul 11;216(0):133-161. doi: 10.1039/c9fd90027f. No abstract available.

PMID:
31270514
4.

Brønsted Acid Scaling Relationships Enable Control Over Product Selectivity from O2 Reduction with a Mononuclear Cobalt Porphyrin Catalyst.

Wang YH, Schneider PE, Goldsmith ZK, Mondal B, Hammes-Schiffer S, Stahl SS.

ACS Cent Sci. 2019 Jun 26;5(6):1024-1034. doi: 10.1021/acscentsci.9b00194. Epub 2019 Jun 7.

5.

Photo-induced electron transfer: general discussion.

Ashfold M, Bender J, Beratan DN, Bradforth S, Cina J, Datta A, Dawlaty J, Dill R, Dodin A, Duchi M, Estergreen L, Fleming G, Frankcombe T, Gate G, Gessner O, Ginsberg N, Grieco C, Haggmark M, Hammes-Schiffer S, Huxter V, Kellogg M, Korovina N, Lee Y, Mahl J, Morenz K, Ogilvie J, Oliver TAA, Penfold T, Persson P, Schwartz B, Son M, Stavros V, Steen C, Thompson M, Wasielewski M, Weiss E, Woolley J.

Faraday Discuss. 2019 Jul 11;216(0):434-459. doi: 10.1039/c9fd90029b. No abstract available.

PMID:
31259976
6.

Introduction: Computational Design of Catalysts from Molecules to Materials.

Ess D, Gagliardi L, Hammes-Schiffer S.

Chem Rev. 2019 Jun 12;119(11):6507-6508. doi: 10.1021/acs.chemrev.9b00296. No abstract available.

PMID:
31185720
7.

Enhancing the applicability of multicomponent time-dependent density functional theory.

Culpitt T, Yang Y, Pavošević F, Tao Z, Hammes-Schiffer S.

J Chem Phys. 2019 May 28;150(20):201101. doi: 10.1063/1.5099093.

PMID:
31153172
8.

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride.

Pavošević F, Hammes-Schiffer S.

J Chem Phys. 2019 Apr 28;150(16):161102. doi: 10.1063/1.5094035.

PMID:
31042898
9.

Theoretical analysis of the inverted region in photoinduced proton-coupled electron transfer.

Goldsmith ZK, Soudackov AV, Hammes-Schiffer S.

Faraday Discuss. 2019 Jul 11;216(0):363-378. doi: 10.1039/c8fd00240a.

PMID:
31017599
10.

Concerted proton-electron transfer reactions in the Marcus inverted region.

Parada GA, Goldsmith ZK, Kolmar S, Pettersson Rimgard B, Mercado BQ, Hammarström L, Hammes-Schiffer S, Mayer JM.

Science. 2019 May 3;364(6439):471-475. doi: 10.1126/science.aaw4675. Epub 2019 Apr 11.

PMID:
30975771
11.

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Yang Y, Schneider PE, Culpitt T, Pavošević F, Hammes-Schiffer S.

J Phys Chem Lett. 2019 Mar 21;10(6):1167-1172. doi: 10.1021/acs.jpclett.9b00299. Epub 2019 Feb 28.

PMID:
30776246
12.

Annual Editorial for Chemical Reviews.

Hammes-Schiffer S.

Chem Rev. 2019 Feb 13;119(3):1625. doi: 10.1021/acs.chemrev.9b00015. No abstract available.

PMID:
30754972
13.

Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems.

Sayfutyarova ER, Hammes-Schiffer S.

J Chem Theory Comput. 2019 Mar 12;15(3):1679-1689. doi: 10.1021/acs.jctc.8b01196. Epub 2019 Feb 18.

PMID:
30689378
14.

Proton Discharge on a Gold Electrode from Triethylammonium in Acetonitrile: Theoretical Modeling of Potential-Dependent Kinetic Isotope Effects.

Goldsmith ZK, Lam YC, Soudackov AV, Hammes-Schiffer S.

J Am Chem Soc. 2019 Jan 16;141(2):1084-1090. doi: 10.1021/jacs.8b11826. Epub 2019 Jan 3.

PMID:
30570256
15.

Electron-Coupled Double Proton Transfer in the Slr1694 BLUF Photoreceptor: A Multireference Electronic Structure Study.

Sayfutyarova ER, Goings JJ, Hammes-Schiffer S.

J Phys Chem B. 2019 Jan 17;123(2):439-447. doi: 10.1021/acs.jpcb.8b10973. Epub 2019 Jan 3.

PMID:
30566360
16.

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework.

Pavošević F, Culpitt T, Hammes-Schiffer S.

J Chem Theory Comput. 2019 Jan 8;15(1):338-347. doi: 10.1021/acs.jctc.8b01120. Epub 2018 Dec 24.

PMID:
30525610
17.

Theoretical Study of C-H Bond Cleavage via Concerted Proton-Coupled Electron Transfer in Fluorenyl-Benzoates.

Sayfutyarova ER, Goldsmith ZK, Hammes-Schiffer S.

J Am Chem Soc. 2018 Nov 21;140(46):15641-15645. doi: 10.1021/jacs.8b10461. Epub 2018 Nov 8.

PMID:
30383371
18.

Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays.

Odella E, Mora SJ, Wadsworth BL, Huynh MT, Goings JJ, Liddell PA, Groy TL, Gervaldo M, Sereno LE, Gust D, Moore TA, Moore GF, Hammes-Schiffer S, Moore AL.

J Am Chem Soc. 2018 Nov 14;140(45):15450-15460. doi: 10.1021/jacs.8b09724. Epub 2018 Oct 31.

PMID:
30379075
19.

Impact of Mutations on the Binding Pocket of Soybean Lipoxygenase: Implications for Proton-Coupled Electron Transfer.

Li P, Soudackov AV, Hammes-Schiffer S.

J Phys Chem Lett. 2018 Nov 15;9(22):6444-6449. doi: 10.1021/acs.jpclett.8b02945. Epub 2018 Oct 29.

PMID:
30359035
20.

Propensity for Proton Relay and Electrostatic Impact of Protein Reorganization in Slr1694 BLUF Photoreceptor.

Goings JJ, Reinhardt CR, Hammes-Schiffer S.

J Am Chem Soc. 2018 Nov 14;140(45):15241-15251. doi: 10.1021/jacs.8b07456. Epub 2018 Oct 31.

PMID:
30295026
21.

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory.

Yang Y, Culpitt T, Tao Z, Hammes-Schiffer S.

J Chem Phys. 2018 Aug 28;149(8):084105. doi: 10.1063/1.5040353.

PMID:
30193501
22.

Controlling Electrons and Protons through Theory: Molecular Electrocatalysts to Nanoparticles.

Hammes-Schiffer S.

Acc Chem Res. 2018 Sep 18;51(9):1975-1983. doi: 10.1021/acs.accounts.8b00240. Epub 2018 Aug 15.

PMID:
30110147
23.

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory.

Brorsen KR, Schneider PE, Hammes-Schiffer S.

J Chem Phys. 2018 Jul 28;149(4):044110. doi: 10.1063/1.5037945.

PMID:
30068159
24.

Kinetic and Mechanistic Characterization of Low-Overpotential, H2O2-Selective Reduction of O2 Catalyzed by N2O2-Ligated Cobalt Complexes.

Wang YH, Goldsmith ZK, Schneider PE, Anson CW, Gerken JB, Ghosh S, Hammes-Schiffer S, Stahl SS.

J Am Chem Soc. 2018 Aug 29;140(34):10890-10899. doi: 10.1021/jacs.8b06394. Epub 2018 Aug 21.

PMID:
30060652
25.

Exploring the Role of the Third Active Site Metal Ion in DNA Polymerase η with QM/MM Free Energy Simulations.

Stevens DR, Hammes-Schiffer S.

J Am Chem Soc. 2018 Jul 18;140(28):8965-8969. doi: 10.1021/jacs.8b05177. Epub 2018 Jul 9.

PMID:
29932331
26.

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

Yang Y, Culpitt T, Hammes-Schiffer S.

J Phys Chem Lett. 2018 Apr 5;9(7):1765-1770. doi: 10.1021/acs.jpclett.8b00547. Epub 2018 Mar 26.

PMID:
29553738
27.

Annual Editorial for Chemical Reviews.

Hammes-Schiffer S.

Chem Rev. 2018 Feb 28;118(4):1409. doi: 10.1021/acs.chemrev.7b00764. No abstract available.

PMID:
29486563
28.

Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations.

Li P, Soudackov AV, Hammes-Schiffer S.

J Am Chem Soc. 2018 Feb 28;140(8):3068-3076. doi: 10.1021/jacs.7b13642. Epub 2018 Feb 19.

29.

Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models.

Hu S, Soudackov AV, Hammes-Schiffer S, Klinman JP.

ACS Catal. 2017 May 5;7(5):3569-3574. doi: 10.1021/acscatal.7b00688. Epub 2017 Apr 20.

30.

Catalysts by Design: The Power of Theory.

Hammes-Schiffer S.

Acc Chem Res. 2017 Mar 21;50(3):561-566. doi: 10.1021/acs.accounts.6b00555.

31.

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.

Yang Y, Brorsen KR, Culpitt T, Pak MV, Hammes-Schiffer S.

J Chem Phys. 2017 Sep 21;147(11):114113. doi: 10.1063/1.4996038.

PMID:
28938833
32.

Role of Proton Diffusion in the Nonexponential Kinetics of Proton-Coupled Electron Transfer from Photoreduced ZnO Nanocrystals.

Ghosh S, Soudackov AV, Hammes-Schiffer S.

ACS Nano. 2017 Oct 24;11(10):10295-10302. doi: 10.1021/acsnano.7b05009. Epub 2017 Sep 22.

PMID:
28925682
33.

Theoretical Insights into Proton-Coupled Electron Transfer from a Photoreduced ZnO Nanocrystal to an Organic Radical.

Ghosh S, Castillo-Lora J, Soudackov AV, Mayer JM, Hammes-Schiffer S.

Nano Lett. 2017 Sep 13;17(9):5762-5767. doi: 10.1021/acs.nanolett.7b02642. Epub 2017 Sep 1.

PMID:
28846428
34.

Interplay between Terminal and Bridging Diiron Hydrides in Neutral and Oxidized States.

Yu X, Tung CH, Wang W, Huynh MT, Gray DL, Hammes-Schiffer S, Rauchfuss TB.

Organometallics. 2017 Jun 12;36(11):2245-2253. doi: 10.1021/acs.organomet.7b00297. Epub 2017 May 18.

35.

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

Brorsen KR, Yang Y, Hammes-Schiffer S.

J Phys Chem Lett. 2017 Aug 3;8(15):3488-3493. doi: 10.1021/acs.jpclett.7b01442. Epub 2017 Jul 14.

PMID:
28686449
36.

Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure.

Culpitt T, Brorsen KR, Hammes-Schiffer S.

J Chem Phys. 2017 Jun 7;146(21):211101. doi: 10.1063/1.4984777.

37.

Concerted One-Electron Two-Proton Transfer Processes in Models Inspired by the Tyr-His Couple of Photosystem II.

Huynh MT, Mora SJ, Villalba M, Tejeda-Ferrari ME, Liddell PA, Cherry BR, Teillout AL, Machan CW, Kubiak CP, Gust D, Moore TA, Hammes-Schiffer S, Moore AL.

ACS Cent Sci. 2017 May 24;3(5):372-380. doi: 10.1021/acscentsci.7b00125. Epub 2017 May 9.

38.

Effects of Active Site Mutations on Specificity of Nucleobase Binding in Human DNA Polymerase η.

Ucisik MN, Hammes-Schiffer S.

J Phys Chem B. 2017 Apr 20;121(15):3667-3675. doi: 10.1021/acs.jpcb.6b09973. Epub 2016 Nov 23.

39.

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

Brorsen KR, Yang Y, Pak MV, Hammes-Schiffer S.

J Phys Chem Lett. 2017 May 4;8(9):2076-2081. doi: 10.1021/acs.jpclett.7b00774. Epub 2017 Apr 25.

PMID:
28421759
40.

Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry.

Goldsmith ZK, Harshan AK, Gerken JB, Vörös M, Galli G, Stahl SS, Hammes-Schiffer S.

Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):3050-3055. doi: 10.1073/pnas.1702081114. Epub 2017 Mar 6.

41.

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine.

van Hest J, Sumerlin B, Anseth KS, Shoichet M, Hammes-Schiffer S.

Bioconjug Chem. 2017 Feb 15;28(2):282. doi: 10.1021/acs.bioconjchem.7b00023. No abstract available.

42.

The GlcN6P cofactor plays multiple catalytic roles in the glmS ribozyme.

Bingaman JL, Zhang S, Stevens DR, Yennawar NH, Hammes-Schiffer S, Bevilacqua PC.

Nat Chem Biol. 2017 Apr;13(4):439-445. doi: 10.1038/nchembio.2300. Epub 2017 Feb 13.

43.

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine.

van Hest J, Sumerlin B, Anseth KS, Shoichet M, Hammes-Schiffer S.

Biomacromolecules. 2017 Feb 13;18(2):315. doi: 10.1021/acs.biomac.7b00083. No abstract available.

PMID:
28190348
44.

Editorial for Virtual Issue on Polymer Bioconjugates in Biology and Medicine.

van Hest J, Sumerlin B, Anseth KS, Shoichet M, Hammes-Schiffer S.

Chem Rev. 2017 Feb 8;117(3):900. doi: 10.1021/acs.chemrev.7b00050. No abstract available.

PMID:
28173700
45.

Annual Editorial for Chemical Reviews.

Hammes-Schiffer S.

Chem Rev. 2017 Feb 8;117(3):899. doi: 10.1021/acs.chemrev.7b00023. No abstract available.

PMID:
28173699
46.

Role of active site conformational changes in photocycle activation of the AppA BLUF photoreceptor.

Goyal P, Hammes-Schiffer S.

Proc Natl Acad Sci U S A. 2017 Feb 14;114(7):1480-1485. doi: 10.1073/pnas.1621393114. Epub 2017 Jan 30.

47.

13C ENDOR Spectroscopy of Lipoxygenase-Substrate Complexes Reveals the Structural Basis for C-H Activation by Tunneling.

Horitani M, Offenbacher AR, Carr CA, Yu T, Hoeke V, Cutsail GE 3rd, Hammes-Schiffer S, Klinman JP, Hoffman BM.

J Am Chem Soc. 2017 Feb 8;139(5):1984-1997. doi: 10.1021/jacs.6b11856. Epub 2017 Jan 25.

48.

A conundrum for density functional theory.

Hammes-Schiffer S.

Science. 2017 Jan 6;355(6320):28-29. doi: 10.1126/science.aal3442. No abstract available.

PMID:
28059729
49.
50.

Quinone 1 e- and 2 e-/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships.

Huynh MT, Anson CW, Cavell AC, Stahl SS, Hammes-Schiffer S.

J Am Chem Soc. 2016 Dec 14;138(49):15903-15910. Epub 2016 Nov 30.

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