Literature DB >> 28945421

Catalysts by Design: The Power of Theory.

Sharon Hammes-Schiffer1.   

Abstract

Theoretical design of effective catalysts, in conjunction with the identification of guiding design principles and strategies, is a Holy Grail in Chemistry. Although further progress will benefit from additional computational advances, theoretical studies have already enhanced the design of molecular electrocatalysts, photocatalysts, and enzymes.

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Year:  2017        PMID： 28945421      PMCID： PMC5849427          DOI： 10.1021/acs.accounts.6b00555

Source DB:  PubMed          Journal:  Acc Chem Res        ISSN： 0001-4842            Impact factor:   22.384


  26 in total

1.  Temperature-dependent isotope effects in soybean lipoxygenase-1: correlating hydrogen tunneling with protein dynamics.

Authors:  Michael J Knapp; Keith Rickert; Judith P Klinman
Journal:  J Am Chem Soc       Date:  2002-04-17       Impact factor: 15.419

2.  Improving the efficiency of water splitting in dye-sensitized solar cells by using a biomimetic electron transfer mediator.

Authors:  Yixin Zhao; John R Swierk; Jackson D Megiatto; Benjamin Sherman; W Justin Youngblood; Dongdong Qin; Deanna M Lentz; Ana L Moore; Thomas A Moore; Devens Gust; Thomas E Mallouk
Journal:  Proc Natl Acad Sci U S A       Date:  2012-04-30       Impact factor: 11.205

3.  Role of Solvent Dynamics in Photoinduced Proton-Coupled Electron Transfer in a Phenol-Amine Complex in Solution.

Authors:  Puja Goyal; Sharon Hammes-Schiffer
Journal:  J Phys Chem Lett       Date:  2015-08-26       Impact factor: 6.475

Review 4.  Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides.

Authors:  David Schilter; James M Camara; Mioy T Huynh; Sharon Hammes-Schiffer; Thomas B Rauchfuss
Journal:  Chem Rev       Date:  2016-06-29       Impact factor: 60.622

5.  The high-throughput highway to computational materials design.

Authors:  Stefano Curtarolo; Gus L W Hart; Marco Buongiorno Nardelli; Natalio Mingo; Stefano Sanvito; Ohad Levy
Journal:  Nat Mater       Date:  2013-03       Impact factor: 43.841

6.  Chemical approaches to artificial photosynthesis. 2.

Authors:  James H Alstrum-Acevedo; M Kyle Brennaman; Thomas J Meyer
Journal:  Inorg Chem       Date:  2005-10-03       Impact factor: 5.165

Review 7.  Catalytic efficiency of enzymes: a theoretical analysis.

Authors:  Sharon Hammes-Schiffer
Journal:  Biochemistry       Date:  2012-12-20       Impact factor: 3.162

8.  Biomimetic and microbial approaches to solar fuel generation.

Authors:  Ann Magnuson; Magnus Anderlund; Olof Johansson; Peter Lindblad; Reiner Lomoth; Tomas Polivka; Sascha Ott; Karin Stensjö; Stenbjörn Styring; Villy Sundström; Leif Hammarström
Journal:  Acc Chem Res       Date:  2009-12-21       Impact factor: 22.384

9.  Probing the electrostatics of active site microenvironments along the catalytic cycle for Escherichia coli dihydrofolate reductase.

Authors:  C Tony Liu; Joshua P Layfield; Robert J Stewart; Jarrod B French; Philip Hanoian; John B Asbury; Sharon Hammes-Schiffer; Stephen J Benkovic
Journal:  J Am Chem Soc       Date:  2014-07-11       Impact factor: 15.419

10.  Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel.

Authors:  Mioy T Huynh; David Schilter; Sharon Hammes-Schiffer; Thomas B Rauchfuss
Journal:  J Am Chem Soc       Date:  2014-08-21       Impact factor: 15.419
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  8 in total

1.  Keeping Track of the Electrons.

Authors:  Erika L Lucas; Elizabeth R Jarvo
Journal:  Acc Chem Res       Date:  2018-01-24       Impact factor: 22.384

2.  Application of Q2MM to predictions in stereoselective synthesis.

Authors:  Anthony R Rosales; Taylor R Quinn; Jessica Wahlers; Anna Tomberg; Xin Zhang; Paul Helquist; Olaf Wiest; Per-Ola Norrby
Journal:  Chem Commun (Camb)       Date:  2018-07-24       Impact factor: 6.222

3.  Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations.

Authors:  Bilal Ahmad Shiekh
Journal:  ACS Omega       Date:  2019-09-13

4.  Association Equilibria of Organo-Phosphoric Acids with Imines from a Combined Dielectric and Nuclear Magnetic Resonance Spectroscopy Approach.

Authors:  Christian Dreier; Leon Prädel; Amelie A Ehrhard; Manfred Wagner; Johannes Hunger
Journal:  Anal Chem       Date:  2021-02-18       Impact factor: 6.986

5.  Enhancing computational enzyme design by a maximum entropy strategy.

Authors:  Wen Jun Xie; Mojgan Asadi; Arieh Warshel
Journal:  Proc Natl Acad Sci U S A       Date:  2022-02-15       Impact factor: 12.779

6.  Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization.

Authors:  Steven M Maley; Doo-Hyun Kwon; Nick Rollins; Johnathan C Stanley; Orson L Sydora; Steven M Bischof; Daniel H Ess
Journal:  Chem Sci       Date:  2020-08-21       Impact factor: 9.825

Review 7.  Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis.

Authors:  Varinia Bernales; Manuel A Ortuño; Donald G Truhlar; Christopher J Cramer; Laura Gagliardi
Journal:  ACS Cent Sci       Date:  2017-12-21       Impact factor: 14.553

8.  Energetic Effects of a Closed System Approach Including Explicit Proton and Electron Acceptors as Demonstrated by a Mononuclear Ruthenium Water Oxidation Catalyst.

Authors:  Jessica M de Ruiter; Huub J M de Groot; Francesco Buda
Journal:  ChemCatChem       Date:  2018-08-28       Impact factor: 5.686
  8 in total

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