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Death and Life of Catalysts: a Theory-Guided Unified Approach for Non-Critical Metal Catalyst Development

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Publications

Polymer Modification of Surface Electronic Properties of Electrocatalysts

Author(s): A. Venugopal, L. Egberts, J. Meeprasert, E.A. Pidko, B. Dam, T. Burdyny, V. Sinha, W. Smith
Published in: ACS Energy Letters, 7, 2022, Page(s) 1586-1593, ISSN 2380-8195
Publisher: American Chemical Society
DOI: 10.1021/acsenergylett.2c00199

Gold and silver catalyzed reductive amination of aromatic carboxylic acids to benzylic amines

Author(s): R. Coeck, J. Meeprasert, G. Li, T. Altantzis, S. Bals, E.A. Pidko, D. De Vos
Published in: ACS Catalysis, 11/13, 2021, Page(s) 7672-7684, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.1c01693

Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst

Author(s): A.M. Krieger, V. Sinha, G. Li, E.A. Pidko
Published in: Organometallics, 2022, ISSN 0276-7333
Publisher: American Chemical Society
DOI: 10.1021/acs.organomet.2c00077

Active Sites in a Heterogeneous Organometallic Catalyst for the Polymerization of Ethylene

Author(s): D.B. Culver, R.W. Dorn, A. Venkatesh, J. Meeprasert, A.J. Rossini, E.A. Pidko, A.S. Lipton, G.R. Lief, M.P. Conley
Published in: ACS Central Science, 7/7, 2021, Page(s) 1225-1231, ISSN 2374-7943
Publisher: American Chemical Society
DOI: 10.1021/acscentsci.1c00466

Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

Author(s): W. Yang, T.Y. Kalavalapalli, A.M. Krieger, T.A. Khvorost, I.Yu. Chernyshov, M. Weber, E.A. Uslamin, E.A. Pidko, G.A. Filonenko
Published in: Journal of the American Chemical Society, 144, 2022, Page(s) 8129-8137, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.2c00548

The Impact of Computational Uncertainties on the Enantioselectivity Predictions

Author(s): A. M. Krieger, E. A. Pidko
Published in: ChemCatChem, 13/15, 2021, Page(s) 3517-3524, ISSN 1867-3880
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202100341

High Stability of Methanol to Aromatic Conversion over Bimetallic Ca,Ga-Modified ZSM-5

Author(s): Chuncheng Liu; Evgeny A. Uslamin; Elena Khramenkova; Enrico Sireci; Lucas T. L. J. Ouwehand; Swapna Ganapathy; Freek Kapteijn; Evgeny A. Pidko
Published in: ACS Catalysis, 12/5, 2022, Page(s) 3189-3200, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.1c05481

CO2 hydrogenation to methanol over Cd4/TiO2 catalyst

Author(s): G. Li, J. Meeprasert, J. Wang, C. Li, E.A. Pidko
Published in: ChemCatChem, 14/5, 2022, Page(s) e202101646, ISSN 1867-3880
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202101646

Utilizing Design of Experiments Approach to Assess Kinetic Parameters for a Mn Homogeneous Hydrogenation Catalyst

Author(s): R. van Schendel, W. Yang, E. A. Uslamin, E. A. Pidko
Published in: ChemCatChem, 13/23, 2021, Page(s) 4886-4896, ISSN 1867-3880
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202101140

Direct Diels-Alder reactions of furfural derivatives with maleimides

Author(s): Cioc, Răzvan C.; Lutz, Martin; Pidko, Evgeny A.; Crockatt, Marc; Van Der Waal, Jan C.; Bruijnincx, Pieter C. A.; Crystal and Structural Chemistry; Organic Chemistry and Catalysis; Sub Organic Chemistry and Catalysis; Sub Crystal and Structural Chemistry
Published in: Green Chemistry, 23/1, 2021, Page(s) 367-373, ISSN 1463-9262
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0gc03558k

Accurate and rapid prediction of pKaof transition metal complexes

Author(s): V. Sinha, J.J. Laan, E.A. Pidko
Published in: Physical chemistry chemical physics (PCCP), 23/4, 2021, Page(s) 2557-2567, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0cp05281g

Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites

Author(s): E.V. Khramenkova, M.G. Medevedev, G. Li, E.A. Pidko
Published in: The Journal of Physical Chemistry Letters, 12/44, 2021, Page(s) 10906-10913, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c03288

Mechanistic investigation of benzene esterification by K2CO3/TiO2

Author(s): J. Meeprasert, G. Li, E.A. Pidko
Published in: Chemical Communications, 57/64, 2021, Page(s) 7890-7893, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cc02513a

Catalytic (de)hydrogenation promoted by non-precious metals – Co, Fe and Mn: recent advances in an emerging field

Author(s): Georgy A. Filonenko, Robbert van Putten, Emiel J. M. Hensen, Evgeny A. Pidko
Published in: Chemical Society Reviews, 47/4, 2018, Page(s) 1459-1483, ISSN 0306-0012
Publisher: Royal Society of Chemistry
DOI: 10.1039/C7CS00334J

Engineering of Transition Metal Catalysts Confined in Zeolites

Author(s): Nikolay Kosinov, Chong Liu, Emiel J. M. Hensen, Evgeny A. Pidko
Published in: Chemistry of Materials, 30/10, 2018, Page(s) 3177-3198, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01311

Degradation paths of manganese-based MOF materials in a model oxidative environment: a computational study

Author(s): Elena V. Khramenkova, Mikhail V. Polynski, Alexander V. Vinogradov, Evgeny A. Pidko
Published in: Physical Chemistry Chemical Physics, 20, 2018, Page(s) 20785-20795, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C8CP00397A

Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst

Author(s): Chong Liu, Robbert van Putten, Pavel O. Kulyaev, Georgy A. Filonenko, Evgeny A. Pidko
Published in: Journal of Catalysis, 363, 2018, Page(s) 136-143, ISSN 0021-9517
Publisher: Academic Press
DOI: 10.1016/j.jcat.2018.04.018

Towards operando computational modeling in heterogeneous catalysis

Author(s): Lukáš Grajciar, Christopher J. Heard, Anton A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, Petr Nachtigall
Published in: Chemical Society Reviews, volume 47, issue 22, 2018, Page(s) 8307-8348, ISSN 0306-0012
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cs00398j

Tracking Local Mechanical Impact in Heterogeneous Polymers with Direct Optical Imaging

Author(s): Georgy A. Filonenko, Jody A. M. Lugger, Chong Liu, Ellen P. A. van Heeswijk, Marco M. R. M. Hendrix, Manuela Weber, Christian Müller, Emiel J. M. Hensen, Rint P. Sijbesma, Evgeny A. Pidko
Published in: Angewandte Chemie International Edition, 57/50, 2018, Page(s) 16385-16390, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201809108

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Author(s): Konstantinos D. Vogiatzis, Mikhail V. Polynski, Justin K. Kirkland, Jacob Townsend, Ali Hashemi, Chong Liu, Evgeny A. Pidko
Published in: Chemical Reviews, 119/4, 2018, Page(s) 2453-2523, ISSN 0009-2665
Publisher: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00361

Fuelling the hydrogen economy: Scale-up of an integrated formic acid-to-power system

Author(s): Robbert van Putten, Tim Wissink, Tijn Swinkels, Evgeny A. Pidko
Published in: International Journal of Hydrogen Energy, 53, 2019, Page(s) 28533, ISSN 0360-3199
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.ijhydene.2019.01.153

Efficient and Practical Transfer Hydrogenation of Ketones Catalyzed by a Simple Bidentate Mn−NHC Complex

Author(s): Robbert van Putten, Joeri Benschop, Vincent J. de Munck, Manuela Weber, Christian Müller, Georgy A. Filonenko, Evgeny A. Pidko
Published in: ChemCatChem, 2019, ISSN 1867-3880
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.201900882

Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions

Author(s): Georgy A. Filonenko, Dapeng Sun, Manuela Weber, Christian Müller, Evgeny A. Pidko
Published in: Journal of the American Chemical Society, 141/24, 2019, Page(s) 9687-9692, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.9b04121

Mechanistic Complexity of Asymmetric Transfer Hydrogenation with Simple Mn–Diamine Catalysts

Author(s): Robbert van Putten, Georgy A. Filonenko, Angela Gonzalez de Castro, Chong Liu, Manuela Weber, Christian Müller, Laurent Lefort, Evgeny Pidko
Published in: Organometallics, 38/16, 2019, Page(s) 3187-3196, ISSN 0276-7333
Publisher: American Chemical Society
DOI: 10.1021/acs.organomet.9b00457

Operando Modeling of Multicomponent Reactive Solutions in Homogeneous Catalysis: from Non‐standard Free Energies to Reaction Network Control

Author(s): Pavel O. Kuliaev, Evgeny A. Pidko
Published in: ChemCatChem, 2019, ISSN 1867-3880
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.201901911

Manganese-Mediated C–C Bond Formation: Alkoxycarbonylation of Organoboranes

Author(s): Van Putten, Robbert; Filonenko, Georgy A.; Krieger, Annika M.; Lutz, Martin; Pidko, Evgeny A.; Sub Crystal and Structural Chemistry; Crystal and Structural Chemistry
Published in: Organometallics, 40/6, 2021, Page(s) 674-681, ISSN 0276-7333
Publisher: American Chemical Society
DOI: 10.1021/acs.organomet.0c00781

Automation and Microfluidics for the Efficient, Fast, and Focused Reaction Development of Asymmetric Hydrogenation Catalysis

Author(s): R. van Putten, N.S. Eyke, L.M. Baumgartner, V.L. Schultz, G.A. Filonenko, K.F. Jensen, E.A. Pidko
Published in: ChemSusChem, 2022, Page(s) e202200333, ISSN 1864-5631
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.202200333

Highly dispersed Cd cluster supported on TiO2 as an efficient catalyst for CO2 hydrogenation to methanol

Author(s): J. Wang, J. Meeprasert, Z. Han, H. Wang, Z. Feng, C. Tang, F. Sha, S. Tang, G. Li, E.A. Pidko, C. Li
Published in: Chinese Journal of Catalysis, 43/3, 2022, Page(s) 761-770, ISSN 1872-2067
Publisher: Elsevier
DOI: 10.1016/s1872-2067(21)63907-4

Robust and efficient hydrogenation of carbonyl compounds catalysed by mixed donor Mn(I) pincer complexes

Author(s): W. Yang, I. Yu. Chernyshov, R.K.A. van Schendel, M. Weber, C. Müller, G.A. Filonenko, E.A. Pidko
Published in: Nature Communications, 12/1, 2021, Page(s) 12, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-20168-2

ChemSpaX: Exploration of chemical space by automated functionalization of molecular scaffold

Author(s): A.V. Kalikadien, E.A. Pidko, V. Sinha
Published in: Digital Discovery, 1, 2022, Page(s) 8-25, ISSN 2635-098X
Publisher: Royal Chemical Society
DOI: 10.1039/d1dd00017a

Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes

Author(s): A. M. Krieger, V. Sinha, A. V. Kalikadien, E. A. Pidko
Published in: Zeitschrift fuer Anorganische und Allgemeine Chemie, 647 (14), 2021, Page(s) 1486-1494, ISSN 0044-2313
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/zaac.202100078

Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by a Mn-Based Catalyst

Author(s): A. Krieger, P. Kulyaev, F. Armstrong Hall, D. Sun, E.A. Pidko
Published in: The Journal of Physical Chemistry C, 124/49, 2020, Page(s) 26990-26998, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.0c09953

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

Author(s): Vivek Sinha; Elena Khramenkova; Evgeny A. Pidko
Published in: Chemical Science, 13/13, 2022, Page(s) 3803-3808, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sc07119j

Importance of Methane Chemical Potential for Its Conversion to Methanol on Cu‐Exchanged Mordenite

Author(s): Jian Zheng, Insu Lee, Elena Khramenkova, Meng Wang, Bo Peng, Oliver Y. Gutiérrez, John L. Fulton, Donald M. Camaioni, Rachit Khare, Andreas Jentys, Gary L. Haller, Evgeny A. Pidko, Maricruz Sanchez‐Sanchez, Johannes A. Lercher
Published in: Chemistry – A European Journal, 26/34, 2020, Page(s) 7563-7567, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202000772

Bulk and surface transformations of Ga2O3 nanoparticle catalysts for propane dehydrogenation induced by a H2 treatment

Author(s): P. Castro-Fernández, D. Mance, C. Liu, I.B. Moroz, P.M. Abdala, E.A.Pidko,* C. Copéret, A. Fedorov, C.R. Müller
Published in: Journal of Catalysis, 408, 2022, Page(s) 155-164, ISSN 0021-9517
Publisher: Academic Press
DOI: 10.1016/j.jcat.2022.02.025

Catalysis, chemistry, and automation: Addressing complexity to explore practical limits of homogeneous Mn catalysis

Author(s): R. van Putten
Published in: 2021, ISBN 978-94-6384-246-4
Publisher: Ridderprint
DOI: 10.4233/uuid:e94a4c47-b3f7-45a7-a38c-9c319c38a51f

Homogeneous reduction by bifunctional manganese catalysis

Author(s): A.M. Krieger
Published in: 2022, ISBN 978-94-6419-442-5
Publisher: Gildeprint Drikkerijen
DOI: 10.4233/uuid:3377329a-8c7f-4b67-84a0-4a64fe56c0a8

Switching Between Hydrogenation and Olefin Transposition Catalysis via NH Cooperativity in Mn(I) pincer complexes

Author(s): W. Yang, I.Yu. Chernyshov, M. Weber, E.A. Pidko, G.A. Filonenko
Published in: ChemRxiv, 2022, ISSN 2573-2293
Publisher: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-b2rln

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Author(s): A. Hashemi, S. Bougueroua, M.P. Gaigeot, E.A. Pidko
Published in: ChemRxiv, 2022, ISSN 2573-2293
Publisher: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-x468n