Year |
Citation |
Score |
2015 |
Ho MH, O'Hagan M, Dupuis M, DuBois DL, Bullock RM, Shaw WJ, Raugei S. Water-assisted proton delivery and removal in bio-inspired hydrogen production catalysts. Dalton Transactions (Cambridge, England : 2003). 44: 10969-79. PMID 25999141 DOI: 10.1039/C5Dt00782H |
0.689 |
|
2015 |
Raugei S, DuBois DL, Rousseau R, Chen S, Ho MH, Bullock RM, Dupuis M. Toward molecular catalysts by computer. Accounts of Chemical Research. 48: 248-55. PMID 25574854 DOI: 10.1021/Ar500342G |
0.62 |
|
2014 |
Das P, Ho MH, O'Hagan M, Shaw WJ, Bullock RM, Raugei S, Helm ML. Controlling proton movement: electrocatalytic oxidation of hydrogen by a nickel(II) complex containing proton relays in the second and outer coordination spheres. Dalton Transactions (Cambridge, England : 2003). 43: 2744-54. PMID 24306451 DOI: 10.1039/C3Dt53074D |
0.648 |
|
2014 |
Ginovska-Pangovska B, Ho MH, Linehan JC, Cheng Y, Dupuis M, Raugei S, Shaw WJ. Molecular dynamics study of the proposed proton transport pathways in [FeFe]-hydrogenase. Biochimica Et Biophysica Acta. 1837: 131-8. PMID 23981729 DOI: 10.1016/J.Bbabio.2013.08.004 |
0.618 |
|
2014 |
Chen S, Ho MH, Bullock RM, Dubois DL, Dupuis M, Rousseau R, Raugei S. Computing free energy landscapes: Application to Ni-based electrocatalysts with pendant amines for H2 production and oxidation Acs Catalysis. 4: 229-242. DOI: 10.1021/Cs401104W |
0.471 |
|
2013 |
Ho MH, Raugei S, Rousseau R, Dupuis M, Bullock RM. Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-Based Electrocatalysts. Journal of Chemical Theory and Computation. 9: 3505-14. PMID 26584107 DOI: 10.1021/Ct400396S |
0.65 |
|
2013 |
Stewart MP, Ho MH, Wiese S, Lindstrom ML, Thogerson CE, Raugei S, Bullock RM, Helm ML. High catalytic rates for hydrogen production using nickel electrocatalysts with seven-membered cyclic diphosphine ligands containing one pendant amine. Journal of the American Chemical Society. 135: 6033-46. PMID 23384205 DOI: 10.1021/Ja400181A |
0.655 |
|
2013 |
Reback ML, Ginovska-Pangovska B, Ho MH, Jain A, Squier TC, Raugei S, Roberts JA, Shaw WJ. The role of a dipeptide outer-coordination sphere on H2-production catalysts: influence on catalytic rates and electron transfer. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1928-41. PMID 23233438 DOI: 10.1002/Chem.201202849 |
0.638 |
|
2013 |
Franz JA, O'Hagan M, Ho MH, Liu T, Helm ML, Lense S, Dubois DL, Shaw WJ, Appel AM, Raugei S, Bullock RM. Conformational dynamics and proton relay positioning in nickel catalysts for hydrogen production and oxidation Organometallics. 32: 7034-7042. DOI: 10.1021/Om400695W |
0.474 |
|
2013 |
Stewart MP, Ho MH, Wiese S, Lindstrom ML, Thogerson CE, Raugei S, Bullock RM, Helm ML. High catalytic rates for hydrogen production using nickel electrocatalysts with seven-membered cyclic diphosphine ligands containing one pendant amine Journal of the American Chemical Society. 135: 6033-6046. DOI: 10.1021/ja400181a |
0.321 |
|
2013 |
Ho MH, Raugei S, Rousseau R, Dupuis M, Bullock RM. Evaluation of the role of water in the H2 bond formation by Ni(II)-based electrocatalysts Journal of Chemical Theory and Computation. 9: 3505-3514. DOI: 10.1021/ct400396s |
0.311 |
|
2013 |
Reback ML, Ginovska-Pangovska B, Ho M, Jain A, Squier TC, Raugei S, Roberts JAS, Shaw WJ. Cover Picture: The Role of a Dipeptide Outer-Coordination Sphere on H2
-Production Catalysts: Influence on Catalytic Rates and Electron Transfer (Chem. Eur. J. 6/2013) Chemistry - a European Journal. 19: 1837-1837. DOI: 10.1002/Chem.201390013 |
0.438 |
|
2012 |
O'Hagan M, Ho MH, Yang JY, Appel AM, Rakowski DuBois M, Raugei S, Shaw WJ, DuBois DL, Bullock RM. Proton delivery and removal in [Ni(P(R)2N(R')2)2]2+ hydrogen production and oxidation catalysts. Journal of the American Chemical Society. 134: 19409-24. PMID 23072436 DOI: 10.1021/Ja307413X |
0.671 |
|
2012 |
Raugei S, Chen S, Ho MH, Ginovska-Pangovska B, Rousseau RJ, Dupuis M, DuBois DL, Bullock RM. The role of pendant amines in the breaking and forming of molecular hydrogen catalyzed by nickel complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 6493-506. PMID 22532421 DOI: 10.1002/Chem.201103346 |
0.645 |
|
2012 |
Lense S, Ho MH, Chen S, Jain A, Raugei S, Linehan JC, Roberts JAS, Appel AM, Shaw W. Incorporating amino acid esters into catalysts for hydrogen oxidation: Steric and electronic effects and the role of water as a base Organometallics. 31: 6719-6731. DOI: 10.1021/Om300409Y |
0.476 |
|
2012 |
Raugei S, Chen S, Ho M, Ginovska-Pangovska B, Rousseau RJ, Dupuis M, DuBois DL, Bullock RM. Inside Cover: The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes (Chem. Eur. J. 21/2012) Chemistry - a European Journal. 18: 6402-6402. DOI: 10.1002/Chem.201290084 |
0.412 |
|
2010 |
Sit PH, Migliore A, Ho MH, Klein ML. Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase. Journal of Chemical Theory and Computation. 6: 2896-909. PMID 26616089 DOI: 10.1021/Ct900599Q |
0.528 |
|
2010 |
Ho MH, De Vivo M, Dal Peraro M, Klein ML. Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: Does a third metal binding site modulate endonuclease catalysis? Journal of the American Chemical Society. 132: 13702-13712. PMID 20731347 DOI: 10.1021/Ja102933Y |
0.63 |
|
2009 |
Ho MH, Vivo MD, Peraro MD, Klein ML. Unraveling the Catalytic Pathway of Metalloenzyme Farnesyltransferase through QM/MM Computation. Journal of Chemical Theory and Computation. 5: 1657-66. PMID 26609858 DOI: 10.1021/Ct8004722 |
0.446 |
|
2009 |
Ho MH, Klein ML, Kuo IF. Bulk and interfacial aqueous fluoride: an investigation via first principles molecular dynamics. The Journal of Physical Chemistry. A. 113: 2070-4. PMID 19173578 DOI: 10.1021/Jp808735X |
0.445 |
|
2009 |
Ho MH, De Vivo M, Peraro MD, Klein ML. Unraveling the catalytic pathway of metalloenzyme farnesyltransferase through QM/MM computation Journal of Chemical Theory and Computation. 5: 1657-1666. DOI: 10.1021/ct8004722 |
0.342 |
|
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